From 0679ad8b00ba35e2216ab1d63da9c0ce71765ac9 Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Thu, 9 May 2019 16:18:29 +0100
Subject: [PATCH 001/443] Implemented file reading, no debug

---
 src/MESOCNT/pair_mesocnt.cpp | 256 +++++++++++++++++++++++++++++++++++
 src/MESOCNT/pair_mesocnt.h   |  69 ++++++++++
 2 files changed, 325 insertions(+)
 create mode 100644 src/MESOCNT/pair_mesocnt.cpp
 create mode 100644 src/MESOCNT/pair_mesocnt.h

diff --git a/src/MESOCNT/pair_mesocnt.cpp b/src/MESOCNT/pair_mesocnt.cpp
new file mode 100644
index 0000000000..6736ae2f81
--- /dev/null
+++ b/src/MESOCNT/pair_mesocnt.cpp
@@ -0,0 +1,256 @@
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_mesocnt.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define MAXLINE 1024
+
+/* ---------------------------------------------------------------------- */
+
+PairMesoCNT::PairMesoCNT(LAMMPS *lmp) : Pair(lmp)
+{
+  respa_enable = 0;
+  writedata = 1;
+
+  
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairMesoCNT::~PairMesoCNT()
+{
+  if (allocated) {
+    memory->destroy(gamma_data);
+    memory->destroy(u_inf_data);
+    memory->destroy(delh_u_semi);
+    memory->destroy(delzeta_phi);
+
+    memory->destroy(u_semi_data);
+    memory->destroy(phi_data);
+    memory->destroy(gamma_coeff);
+    memory->destroy(u_inf_coeff);
+    
+    memory->destroy(u_semi_coeff);
+    memory->destroy(phi_coeff);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMesoCNT::compute(int eflag, int vflag)
+{
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::allocate()
+{
+  allocated = 1;
+  
+  memory->create(gamma_data,gamma_points,"pair:gamma_data");
+  memory->create(u_inf_data,pot_points,"pair:u_inf_data");
+  memory->create(delh_u_semi,pot_points,"pair:delh_u_semi");
+  memory->create(delzeta_phi,pot_points,"pair:delzeta_phi");
+  
+  memory->create(u_semi_data,pot_points,pot_points,"pair:u_semi_data");
+  memory->create(phi_data,pot_points,pot_points,"pair:phi_data");
+  memory->create(gamma_coeff,gamma_points-1,4,"pair:gamma_coeff");
+  memory->create(u_inf_coeff,pot_points-1,4,"pair:u_inf_coeff");
+  
+  memory->create(u_semi_coeff,pot_points,pot_points-1,4,"pair:u_semi_coeff");
+  memory->create(phi_coeff,pot_points,pot_points-1,4,"pair:phi_coeff");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::settings(int narg, char **arg)
+{
+  if (narg != 2) error->all(FLERR,"Illegal pair_style command");
+
+  gamma_points = force->inumeric(FLERR,arg[0]);
+  pot_points = force->inumeric(FLERR,arg[1]);
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::coeff(int narg, char **arg)
+{
+  if (narg != 9) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  sigma = force->numeric(FLERR,arg[2]);
+  epsilon = force->numeric(FLERR,arg[3]);
+  n_sigma = force->numeric(FLERR,arg[4]);
+
+  gamma_file = arg[5];
+  u_inf_file = arg[6];
+  u_semi_file = arg[7];
+  phi_file = arg[8];
+
+  //Parse and bcast data
+  int me;
+  MPI_Comm_rank(world,&me);
+  if (me == 0) { 
+    read_file(gamma_file,gamma_data,&del_gamma,gamma_points);
+    read_file(u_inf_file,u_inf_data,&del_u_inf,pot_points);
+    read_file(u_semi_file,u_semi_data,delh_u_semi,&delxi_u_semi,pot_points);
+    read_file(phi_file,phi_data,delzeta_phi,delh_phi,pot_points);
+  }
+  
+  MPI_Bcast(gamma_data,gamma_points,MPI_DOUBLE,0,world);
+  MPI_Bcast(u_inf_data,pot_points,MPI_DOUBLE,0,world); 
+  MPI_Bcast(delh_u_semi,pot_points,MPI_DOUBLE,0,world);
+  MPI_Bcast(delzeta_phi,pot_points,MPI_DOUBLE,0,world);
+  for(int i = 0; i < pot_points; i++){
+    MPI_Bcast(u_semi_data[i],pot_points,MPI_DOUBLE,0,world);
+    MPI_Bcast(phi_data[i],pot_points,MPI_DOUBLE,0,world);
+  }
+
+/* ---------------------------------------------------------------------- */
+
+void PairMesoCNT::read_file(char *file, double *data, double *dx, int ninput)
+{
+  char line[MAXLINE];
+
+  // open file
+
+  FILE *fp = force->open_potential(file);
+  if (fp == NULL) {
+    std::string str("Cannot open file ");
+    str += file;
+    error->one(FLERR,str.c_str());
+  }
+
+  // read values from file
+  
+  int cerror = 0;
+  int serror = 0;
+  double x,xtemp;
+
+  utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
+  for(int i = 0; i < ninput; i++){
+    if(i > 0) xtemp = x;
+    if(NULL == fgets(line,MAXLINE,fp))
+      error->one(FLERR,"Premature end of file in pair table");
+    if(2 != sscanf(line,"%lg %lg",&x, &data[i])) ++cerror; 
+    if(i > 0){
+      if(i == 1) *dx = x - xtemp;
+      if(*dx != x - xtemp) ++serror;
+    }
+  }
+
+  // warn if data was read incompletely, e.g. columns were missing
+
+  if (cerror) {
+    char str[128];
+    sprintf(str,"%d of %d lines in table were incomplete\n"
+            "  or could not be parsed completely",cerror,ninput);
+    error->warning(FLERR,str);
+  }
+
+  // warn if spacing between data points is not constant
+  
+  if (serror) {
+    char str[128];
+    sprintf(str, "%d spacings were different\n"
+	    "  from first entry",serror);
+    error->warning(FLERR,str);
+  }
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMesoCNT::read_file(char *file, double **data, 
+		double *dx, double *dy, int ninput)
+{
+  char line[MAXLINE];
+
+  // open file
+
+  FILE *fp = force->open_potential(file);
+  if (fp == NULL) {
+    std::string str("Cannot open file ");
+    str += file;
+    error->one(FLERR,str.c_str());
+  }
+
+  // read values from file
+  
+  int cerror = 0;
+  int sxerror = 0;
+  int syerror = 0;
+  double x,y,xtemp,ytemp;
+
+  utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
+  for(int i = 0; i < ninput; i++){
+    if(i > 0) ytemp = y;
+    for(int j = 0; j < ninput; j++){
+      if(j > 0) xtemp = x;
+      if(NULL == fgets(line,MAXLINE,fp))
+        error->one(FLERR,"Premature end of file in pair table");
+      if(3 != sscanf(line,"%lg %lg %lg",&x,&y,&data[j][i])) ++cerror; 
+      if(j > 0){
+        if(j == 1) dx[i] = x - xtemp;
+        if(dx[i] != x - xtemp) ++sxerror;
+      }
+    }
+    if(i > 0){
+      if(i == 1) *dy = y - ytemp;
+      if(*dy != y - ytemp) ++syerror;
+    }
+  }
+
+  // warn if data was read incompletely, e.g. columns were missing
+
+  if (cerror) {
+    char str[128];
+    sprintf(str,"%d of %d lines in table were incomplete\n"
+            "  or could not be parsed completely",cerror,ninput);
+    error->warning(FLERR,str);
+  }
+  
+  // warn if spacing between data points is not constant
+  
+  if (sxerror) {
+    char str[128];
+    sprintf(str, "%d spacings in first column were different\n"
+	    "  from first block entries",sxerror);
+    error->warning(FLERR,str);
+  }
+
+  if (syerror) {
+    char str[128];
+    sprintf(str, "%d spacings in second column were different\n"
+	    "  from first entry",syerror);
+    error->warning(FLERR,str);
+  }
+
+}
diff --git a/src/MESOCNT/pair_mesocnt.h b/src/MESOCNT/pair_mesocnt.h
new file mode 100644
index 0000000000..39de5b8142
--- /dev/null
+++ b/src/MESOCNT/pair_mesocnt.h
@@ -0,0 +1,69 @@
+#ifdef PAIR_CLASS
+
+PairStyle(mesocnt, PairMesoCNT)
+
+#else
+
+#ifndef LMP_PAIR_MESOCNT_H
+#define LMP_PAIR_MESOCNT_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairMesoCNT : public Pair {
+ public:
+  PairMesoCNT(class LAMMPS *);
+  ~PairMesoCNT();
+  void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+  void *extract(const char *, int &);
+
+ protected:
+  int n, gamma_points, pot_points;
+  double sigma, epsilon, n_sigma, radius;
+  double del_gamma, del_u_inf, delxi_u_semi, delh_phi;
+  double *delh_u_semi, *delzeta_phi;
+  double *gamma_data, *u_inf_data;
+  double **u_semi_data, **phi_data;
+  double **gamma_coeff, **u_inf_coeff;
+  double ***u_semi_coeff, ***phi_coeff;
+  char *gamma_file, *u_inf_file, *u_semi_file, *phi_file;
+  
+  void allocate();
+  
+  double eval_gamma(double);
+  double eval_u_inf(double);
+  double eval_u_semi(double, double);
+  double eval_u_semi(double, double);
+  double d_gamma(double);
+  double d_u_inf(double);
+  double dh_u_semi(double, double);
+  double dxi_u_semi(double, double);
+  double dh_u_semi(double, double);
+  double dzeta_u_semi(double, double);
+
+  int heaviside(double);
+  int sgn(double);
+
+  double distance(double, double, double, double, double, double, double);
+  double cutoff(double, double, double);
+
+  void read_file(char *, double *);
+  void read_file(char *, double **);
+}
+
+}
+#endif
+#endif

From c4777054df205374bc7d5459aef893d471f7e4da Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Thu, 9 May 2019 20:03:09 +0100
Subject: [PATCH 002/443] Code compiles, 1d spline + derivative implemented

---
 src/MESOCNT/pair_mesocnt.cpp | 158 +++++++++++++++++++++++++++++++----
 src/MESOCNT/pair_mesocnt.h   |  45 +++++-----
 2 files changed, 159 insertions(+), 44 deletions(-)

diff --git a/src/MESOCNT/pair_mesocnt.cpp b/src/MESOCNT/pair_mesocnt.cpp
index 6736ae2f81..c6c7e6634a 100644
--- a/src/MESOCNT/pair_mesocnt.cpp
+++ b/src/MESOCNT/pair_mesocnt.cpp
@@ -15,6 +15,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -37,16 +38,16 @@ PairMesoCNT::~PairMesoCNT()
 {
   if (allocated) {
     memory->destroy(gamma_data);
-    memory->destroy(u_inf_data);
-    memory->destroy(delh_u_semi);
+    memory->destroy(uinf_data);
+    memory->destroy(delh_usemi);
     memory->destroy(delzeta_phi);
 
-    memory->destroy(u_semi_data);
+    memory->destroy(usemi_data);
     memory->destroy(phi_data);
     memory->destroy(gamma_coeff);
-    memory->destroy(u_inf_coeff);
+    memory->destroy(uinf_coeff);
     
-    memory->destroy(u_semi_coeff);
+    memory->destroy(usemi_coeff);
     memory->destroy(phi_coeff);
   }
 }
@@ -71,16 +72,16 @@ void PairMesoCNT::allocate()
   allocated = 1;
   
   memory->create(gamma_data,gamma_points,"pair:gamma_data");
-  memory->create(u_inf_data,pot_points,"pair:u_inf_data");
-  memory->create(delh_u_semi,pot_points,"pair:delh_u_semi");
+  memory->create(uinf_data,pot_points,"pair:uinf_data");
+  memory->create(delh_usemi,pot_points,"pair:delh_usemi");
   memory->create(delzeta_phi,pot_points,"pair:delzeta_phi");
   
-  memory->create(u_semi_data,pot_points,pot_points,"pair:u_semi_data");
+  memory->create(usemi_data,pot_points,pot_points,"pair:usemi_data");
   memory->create(phi_data,pot_points,pot_points,"pair:phi_data");
   memory->create(gamma_coeff,gamma_points-1,4,"pair:gamma_coeff");
-  memory->create(u_inf_coeff,pot_points-1,4,"pair:u_inf_coeff");
+  memory->create(uinf_coeff,pot_points-1,4,"pair:uinf_coeff");
   
-  memory->create(u_semi_coeff,pot_points,pot_points-1,4,"pair:u_semi_coeff");
+  memory->create(usemi_coeff,pot_points,pot_points-1,4,"pair:usemi_coeff");
   memory->create(phi_coeff,pot_points,pot_points-1,4,"pair:phi_coeff");
 }
 
@@ -110,8 +111,8 @@ void PairMesoCNT::coeff(int narg, char **arg)
   n_sigma = force->numeric(FLERR,arg[4]);
 
   gamma_file = arg[5];
-  u_inf_file = arg[6];
-  u_semi_file = arg[7];
+  uinf_file = arg[6];
+  usemi_file = arg[7];
   phi_file = arg[8];
 
   //Parse and bcast data
@@ -119,20 +120,137 @@ void PairMesoCNT::coeff(int narg, char **arg)
   MPI_Comm_rank(world,&me);
   if (me == 0) { 
     read_file(gamma_file,gamma_data,&del_gamma,gamma_points);
-    read_file(u_inf_file,u_inf_data,&del_u_inf,pot_points);
-    read_file(u_semi_file,u_semi_data,delh_u_semi,&delxi_u_semi,pot_points);
-    read_file(phi_file,phi_data,delzeta_phi,delh_phi,pot_points);
+    read_file(uinf_file,uinf_data,&del_uinf,pot_points);
+    read_file(usemi_file,usemi_data,delh_usemi,&delxi_usemi,pot_points);
+    read_file(phi_file,phi_data,delzeta_phi,&delh_phi,pot_points);
   }
   
   MPI_Bcast(gamma_data,gamma_points,MPI_DOUBLE,0,world);
-  MPI_Bcast(u_inf_data,pot_points,MPI_DOUBLE,0,world); 
-  MPI_Bcast(delh_u_semi,pot_points,MPI_DOUBLE,0,world);
+  MPI_Bcast(uinf_data,pot_points,MPI_DOUBLE,0,world); 
+  MPI_Bcast(delh_usemi,pot_points,MPI_DOUBLE,0,world);
   MPI_Bcast(delzeta_phi,pot_points,MPI_DOUBLE,0,world);
   for(int i = 0; i < pot_points; i++){
-    MPI_Bcast(u_semi_data[i],pot_points,MPI_DOUBLE,0,world);
+    MPI_Bcast(usemi_data[i],pot_points,MPI_DOUBLE,0,world);
     MPI_Bcast(phi_data[i],pot_points,MPI_DOUBLE,0,world);
   }
 
+  spline_coeff(gamma_data,gamma_coeff,gamma_points);
+  spline_coeff(uinf_data,uinf_coeff,pot_points);
+  spline_coeff(usemi_data,usemi_coeff,pot_points);
+  spline_coeff(phi_data,phi_coeff,pot_points);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairMesoCNT::spline(double x, double xstart, double dx, 
+		double **coeff, int coeff_size)
+{
+  int i = floor((x - xstart)/dx); 
+  if(i < 0){
+    i = 0;
+    // warn if argument below spline range
+    char str[128];
+    sprintf(str,"Argument below spline interval",cerror,ninput);
+    error->warning(FLERR,str);
+  }
+  else if(i > coeff_size-1){ 
+    i = coeff_size-1;
+    // warn if argument above spline range
+    char str[128];
+    sprintf(str,"Argument above spline interval",cerror,ninput);
+    error->warning(FLERR,str);
+  }
+  
+  double xlo = xstart + i*dx;
+  double xbar = (x - xlo)/dx;
+
+  return coeff[i][0] + xbar*(coeff[i][1] 
+		  + xbar*(coeff[i][2] + xbar*coeff[i][3]));
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairMesoCNT::dspline(double x, double xstart, double dx, 
+		double **coeff, int coeff_size)
+{
+  int i = floor((x - xstart)/dx); 
+  if(i < 0){
+    i = 0;
+    // warn if argument below spline range
+    char str[128];
+    sprintf(str,"Argument below spline interval",cerror,ninput);
+    error->warning(FLERR,str);
+  }
+  else if(i > coeff_size-1){ 
+    i = coeff_size-1;
+    // warn if argument above spline range
+    char str[128];
+    sprintf(str,"Argument above spline interval",cerror,ninput);
+    error->warning(FLERR,str);
+  }
+ 
+  double xlo = xstart + i*dx;
+  double xbar = (x - xlo)/dx;
+
+  return coeff[i][1] + xbar*(2*coeff[i][2] + 3*xbar*coeff[i][3]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMesoCNT::spline_coeff(double *data, double **coeff, int data_size)
+{
+  for(int i = 0; i < data_size-1; i++){
+    if(i == 0){
+      coeff[i][0] = data[i];
+      coeff[i][1] = data[i+1] - data[i];
+      coeff[i][3] = 0.5*(data[i+2] - 2*data[i+1] + data[i]);
+      coeff[i][2] = -coeff[i][3];
+    }
+    else if(i == data_size-2){
+      coeff[i][0] = data[i];
+      coeff[i][1] = 0.5*(data[i+1] - data[i-1]);
+      coeff[i][3] = 0.5*(-data[i+1] + 2*data[i] - data[i-1]);
+      coeff[i][2] = -2*coeff[i][3];
+    }
+    else{
+      coeff[i][0] = data[i];
+      coeff[i][1] = 0.5*(data[i+1] - data[i-1]);
+      coeff[i][2] = 0.5*(-data[i+2] + 4*data[i+1] - 5*data[i] + 2*data[i-1]);
+      coeff[i][3] = 0.5*(data[i+2] - 3*data[i+1] + 3*data[i] - data[i-1]);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMesoCNT::spline_coeff(double **data, double ***coeff, int data_size)
+{
+  for(int i = 0; i < data_size; i++){
+    for(int j = 0; j < data_size-1; j++){
+      if(i == 0){
+        coeff[i][j][0] = data[j][i];
+        coeff[i][j][1] = data[j+1][i] - data[j][i];
+        coeff[i][j][3] = 0.5*(data[j+2][i] - 2*data[j+1][i] + data[j][i]);
+        coeff[i][j][2] = -coeff[i][j][3];
+      }
+      else if(i == data_size-2){
+        coeff[i][j][0] = data[j][i];
+        coeff[i][j][1] = 0.5*(data[j+1][i] - data[j-1][i]);
+        coeff[i][j][3] = 0.5*(-data[j+1][i] + 2*data[j][i] - data[j-1][i]);
+        coeff[i][j][2] = -2*coeff[i][j][3];
+      }
+      else{
+        coeff[i][j][0] = data[j][i];
+        coeff[i][j][1] = 0.5*(data[j+1][i] - data[j-1][i]);
+        coeff[i][j][2] = 0.5*(-data[j+2][i] + 4*data[j+1][i] 
+			- 5*data[j][i] + 2*data[j-1][i]);
+        coeff[i][j][3] = 0.5*(data[j+2][i] - 3*data[j+1][i] 
+			+ 3*data[j][i] - data[j-1][i]);
+      }
+    }
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 void PairMesoCNT::read_file(char *file, double *data, double *dx, int ninput)
@@ -254,3 +372,7 @@ void PairMesoCNT::read_file(char *file, double **data,
   }
 
 }
+
+/* ---------------------------------------------------------------------- */
+
+
diff --git a/src/MESOCNT/pair_mesocnt.h b/src/MESOCNT/pair_mesocnt.h
index 39de5b8142..13147c3e12 100644
--- a/src/MESOCNT/pair_mesocnt.h
+++ b/src/MESOCNT/pair_mesocnt.h
@@ -33,36 +33,29 @@ class PairMesoCNT : public Pair {
  protected:
   int n, gamma_points, pot_points;
   double sigma, epsilon, n_sigma, radius;
-  double del_gamma, del_u_inf, delxi_u_semi, delh_phi;
-  double *delh_u_semi, *delzeta_phi;
-  double *gamma_data, *u_inf_data;
-  double **u_semi_data, **phi_data;
-  double **gamma_coeff, **u_inf_coeff;
-  double ***u_semi_coeff, ***phi_coeff;
-  char *gamma_file, *u_inf_file, *u_semi_file, *phi_file;
+  double start_gamma, start_uinf, startxi_usemi, starth_phi;
+  double del_gamma, del_uinf, delxi_usemi, delh_phi;
+  double *delh_usemi, *delzeta_phi;
+  double *gamma_data, *uinf_data;
+  double **usemi_data, **phi_data;
+  double **gamma_coeff, **uinf_coeff;
+  double ***usemi_coeff, ***phi_coeff;
+  char *gamma_file, *uinf_file, *usemi_file, *phi_file;
   
   void allocate();
   
-  double eval_gamma(double);
-  double eval_u_inf(double);
-  double eval_u_semi(double, double);
-  double eval_u_semi(double, double);
-  double d_gamma(double);
-  double d_u_inf(double);
-  double dh_u_semi(double, double);
-  double dxi_u_semi(double, double);
-  double dh_u_semi(double, double);
-  double dzeta_u_semi(double, double);
+  double spline(double, double, double, double **, int);
+  double spline(double, double, double *, double, double *, double ***, int);
+  double dspline(double, double, double, double **, int);
+  double dxspline(double, double, double *, double, double *, double ***, int);
+  double dyspline(double, double, double *, double, double *, double ***, int);
 
-  int heaviside(double);
-  int sgn(double);
-
-  double distance(double, double, double, double, double, double, double);
-  double cutoff(double, double, double);
-
-  void read_file(char *, double *);
-  void read_file(char *, double **);
-}
+  void spline_coeff(double *, double **, int);
+  void spline_coeff(double **, double ***, int);
+  
+  void read_file(char *, double *, double *, int);
+  void read_file(char *, double **, double *, double *, int);
+};
 
 }
 #endif

From b22ae0263feb77d9e9f4c7cc6b02ce7ab9e94e7a Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Fri, 10 May 2019 17:11:56 +0100
Subject: [PATCH 003/443] Geometry parameter calculation implemented

---
 src/MESOCNT/pair_mesocnt.cpp | 358 +++++++++++++++++++++++++++++++++--
 src/MESOCNT/pair_mesocnt.h   |  33 ++--
 2 files changed, 362 insertions(+), 29 deletions(-)

diff --git a/src/MESOCNT/pair_mesocnt.cpp b/src/MESOCNT/pair_mesocnt.cpp
index c6c7e6634a..f406166fde 100644
--- a/src/MESOCNT/pair_mesocnt.cpp
+++ b/src/MESOCNT/pair_mesocnt.cpp
@@ -13,6 +13,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
+#include "math_extra.h"
 #include "memory.h"
 #include "error.h"
 #include "utils.h"
@@ -103,17 +104,22 @@ void PairMesoCNT::settings(int narg, char **arg)
 
 void PairMesoCNT::coeff(int narg, char **arg)
 {
-  if (narg != 9) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (narg != 10) error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
-  sigma = force->numeric(FLERR,arg[2]);
-  epsilon = force->numeric(FLERR,arg[3]);
-  n_sigma = force->numeric(FLERR,arg[4]);
+  n = force->inumeric(FLERR,arg[2]);
+  sigma = force->numeric(FLERR,arg[3]);
+  epsilon = force->numeric(FLERR,arg[4]);
+  n_sigma = force->numeric(FLERR,arg[5]);
 
-  gamma_file = arg[5];
-  uinf_file = arg[6];
-  usemi_file = arg[7];
-  phi_file = arg[8];
+  gamma_file = arg[6];
+  uinf_file = arg[7];
+  usemi_file = arg[8];
+  phi_file = arg[9];
+
+  radius = 1.421*3*n / MY_2PI;
+  comega = 0.275*(1.0 - 1.0/(1.0 + 0.59*radius));
+  ctheta = 0.35 + 0.0226*(radius - 6.785);
 
   //Parse and bcast data
   int me;
@@ -150,14 +156,14 @@ double PairMesoCNT::spline(double x, double xstart, double dx,
     i = 0;
     // warn if argument below spline range
     char str[128];
-    sprintf(str,"Argument below spline interval",cerror,ninput);
+    sprintf(str,"Argument below spline interval");
     error->warning(FLERR,str);
   }
   else if(i > coeff_size-1){ 
     i = coeff_size-1;
     // warn if argument above spline range
     char str[128];
-    sprintf(str,"Argument above spline interval",cerror,ninput);
+    sprintf(str,"Argument above spline interval");
     error->warning(FLERR,str);
   }
   
@@ -170,6 +176,66 @@ double PairMesoCNT::spline(double x, double xstart, double dx,
 
 /* ---------------------------------------------------------------------- */
 
+double PairMesoCNT::spline(double x, double y, double *xstart, double ystart,
+		double *dx, double dy, double ***coeff, int coeff_size)
+{
+  int i = floor((y - ystart)/dy);
+  if(i < 0){
+    i = 0;
+    // warn if argument below spline range
+    char str[128];
+    sprintf(str,"Argument below spline interval");
+    error->warning(FLERR,str);
+  }
+  else if(i > coeff_size-1){ 
+    i = coeff_size-1;
+    // warn if argument above spline range
+    char str[128];
+    sprintf(str,"Argument above spline interval");
+    error->warning(FLERR,str);
+  }
+  
+  double ylo = ystart + i*dy;
+  double ybar = (y - ylo)/dy;
+
+  // compute coefficients in y
+  
+  double a0, a1, a2, a3;
+  double p0, p1, p2, p3;
+  
+  p1 = spline(x,xstart[0],dx[0],coeff[0],coeff_size);
+  p2 = spline(x,xstart[1],dx[1],coeff[1],coeff_size);
+  
+  a0 = p1;
+
+  if(i == 0){
+    p3 = spline(x,xstart[2],dx[2],coeff[2],coeff_size);
+
+    a1 = p2 - p1;
+    a3 = 0.5*(p3 - 2*p2 + p1);
+    a2 = -a3;
+  }
+  else if(i == coeff_size-2){
+    p0 = spline(x,xstart[i-1],dx[i-1],coeff[i-1],coeff_size);
+    
+    a1 = 0.5*(p2 - p0);
+    a3 = 0.5*(p2 - 2*p1 + p0);
+    a2 = -2*a3;
+  }
+  else{
+    p0 = spline(x,xstart[i-1],dx[i-1],coeff[i-1],coeff_size);
+    p3 = spline(x,xstart[2],dx[2],coeff[2],coeff_size);
+
+    a1 = 0.5*(p2 - p0);
+    a2 = 0.5*(-p3 + 4*p2 - 5*p1 + 2*p0);
+    a3 = 0.5*(p3 - 3*p2 + 3*p1 - p0);
+  }
+
+  return a0 + ybar*(a1 + ybar*(a2 + a3*ybar));
+}
+
+/* ---------------------------------------------------------------------- */
+
 double PairMesoCNT::dspline(double x, double xstart, double dx, 
 		double **coeff, int coeff_size)
 {
@@ -178,21 +244,141 @@ double PairMesoCNT::dspline(double x, double xstart, double dx,
     i = 0;
     // warn if argument below spline range
     char str[128];
-    sprintf(str,"Argument below spline interval",cerror,ninput);
+    sprintf(str,"Argument below spline interval");
     error->warning(FLERR,str);
   }
   else if(i > coeff_size-1){ 
     i = coeff_size-1;
     // warn if argument above spline range
     char str[128];
-    sprintf(str,"Argument above spline interval",cerror,ninput);
+    sprintf(str,"Argument above spline interval");
     error->warning(FLERR,str);
   }
  
   double xlo = xstart + i*dx;
   double xbar = (x - xlo)/dx;
 
-  return coeff[i][1] + xbar*(2*coeff[i][2] + 3*xbar*coeff[i][3]);
+  return (coeff[i][1] + xbar*(2*coeff[i][2] + 3*xbar*coeff[i][3])) / dx;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairMesoCNT::dxspline(double x, double y, double *xstart, double ystart,
+		double *dx, double dy, double ***coeff, int coeff_size)
+{
+  int i = floor((y - ystart)/dy);
+  if(i < 0){
+    i = 0;
+    // warn if argument below spline range
+    char str[128];
+    sprintf(str,"Argument below spline interval");
+    error->warning(FLERR,str);
+  }
+  else if(i > coeff_size-1){ 
+    i = coeff_size-1;
+    // warn if argument above spline range
+    char str[128];
+    sprintf(str,"Argument above spline interval");
+    error->warning(FLERR,str);
+  }
+  
+  double ylo = ystart + i*dy;
+  double ybar = (y - ylo)/dy;
+
+  // compute coefficients in y
+  
+  double a0, a1, a2, a3;
+  double p0, p1, p2, p3;
+  
+  p1 = dspline(x,xstart[0],dx[0],coeff[0],coeff_size);
+  p2 = dspline(x,xstart[1],dx[1],coeff[1],coeff_size);
+  
+  a0 = p1;
+
+  if(i == 0){
+    p3 = dspline(x,xstart[2],dx[2],coeff[2],coeff_size);
+
+    a1 = p2 - p1;
+    a3 = 0.5*(p3 - 2*p2 + p1);
+    a2 = -a3;
+  }
+  else if(i == coeff_size-2){
+    p0 = dspline(x,xstart[i-1],dx[i-1],coeff[i-1],coeff_size);
+    
+    a1 = 0.5*(p2 - p0);
+    a3 = 0.5*(p2 - 2*p1 + p0);
+    a2 = -2*a3;
+  }
+  else{
+    p0 = dspline(x,xstart[i-1],dx[i-1],coeff[i-1],coeff_size);
+    p3 = dspline(x,xstart[2],dx[2],coeff[2],coeff_size);
+
+    a1 = 0.5*(p2 - p0);
+    a2 = 0.5*(-p3 + 4*p2 - 5*p1 + 2*p0);
+    a3 = 0.5*(p3 - 3*p2 + 3*p1 - p0);
+  }
+
+  return a0 + ybar*(a1 + ybar*(a2 + a3*ybar));
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairMesoCNT::dyspline(double x, double y, double *xstart, double ystart,
+		double *dx, double dy, double ***coeff, int coeff_size)
+{
+  int i = floor((y - ystart)/dy);
+  if(i < 0){
+    i = 0;
+    // warn if argument below spline range
+    char str[128];
+    sprintf(str,"Argument below spline interval");
+    error->warning(FLERR,str);
+  }
+  else if(i > coeff_size-1){ 
+    i = coeff_size-1;
+    // warn if argument above spline range
+    char str[128];
+    sprintf(str,"Argument above spline interval");
+    error->warning(FLERR,str);
+  }
+  
+  double ylo = ystart + i*dy;
+  double ybar = (y - ylo)/dy;
+
+  // compute coefficients in y
+  
+  double a0, a1, a2, a3;
+  double p0, p1, p2, p3;
+  
+  p1 = spline(x,xstart[0],dx[0],coeff[0],coeff_size);
+  p2 = spline(x,xstart[1],dx[1],coeff[1],coeff_size);
+  
+  a0 = p1;
+
+  if(i == 0){
+    p3 = spline(x,xstart[2],dx[2],coeff[2],coeff_size);
+
+    a1 = p2 - p1;
+    a3 = 0.5*(p3 - 2*p2 + p1);
+    a2 = -a3;
+  }
+  else if(i == coeff_size-2){
+    p0 = spline(x,xstart[i-1],dx[i-1],coeff[i-1],coeff_size);
+    
+    a1 = 0.5*(p2 - p0);
+    a3 = 0.5*(p2 - 2*p1 + p0);
+    a2 = -2*a3;
+  }
+  else{
+    p0 = spline(x,xstart[i-1],dx[i-1],coeff[i-1],coeff_size);
+    p3 = spline(x,xstart[2],dx[2],coeff[2],coeff_size);
+
+    a1 = 0.5*(p2 - p0);
+    a2 = 0.5*(-p3 + 4*p2 - 5*p1 + 2*p0);
+    a3 = 0.5*(p3 - 3*p2 + 3*p1 - p0);
+  }
+
+  return (a1 + ybar*(2*a2 + 3*a3*ybar)) / dy;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -375,4 +561,150 @@ void PairMesoCNT::read_file(char *file, double **data,
 
 /* ---------------------------------------------------------------------- */
 
+double PairMesoCNT::uinf(double h, double alpha, double xi1, double xi2)
+{
+  double salpha = sin(alpha);
+  double salphasq = salpha*salpha;
+  if(salphasq < 1.0e-6){
+    return (xi2 - xi1) * spline(h,start_uinf,del_uinf,uinf_coeff,pot_points);
+  }
+  else{
+    double omega = 1.0 / (1.0 - comega*salphasq);
+    double a = omega * salpha;
+    double zeta1 = xi1 * a;
+    double zeta2 = xi2 * a;
 
+    double phi1, phi2;
+    if(zeta1 < 0) phi1 = -spline(-zeta1,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+    else phi1 = spline(zeta1,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+
+    if(zeta2 < 0) phi2 = -spline(-zeta2,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+    else phi2 = spline(zeta2,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+
+    double gamma_orth = spline(h,start_gamma,del_gamma,
+		    gamma_coeff,gamma_points);
+    double gamma = 1.0 + (gamma_orth - 1.0)*salphasq;
+
+    return gamma * (phi2 - phi1) / a;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairMesoCNT::usemi(double h, double alpha, 
+		double xi1, double xi2, double etaend)
+{
+  double salpha = sin(alpha);
+  double salphasq = salpha*salpha;
+  double calpha = cos(alpha);
+  double omega = 1.0 / (1.0 - comega*salphasq);
+  double theta = 1.0 - ctheta*salphasq; 
+
+  int points = 100;
+  double delxi = (xi2 - xi1) / (points -1);
+  
+  double g, hbar, etabar;
+  double sum = 0;
+
+  // first and last term in sum
+    
+  g = xi1 * omega * salpha;
+  hbar = sqrt(h*h + g*g);
+  etabar = xi1 * calpha - theta*etaend;
+  sum += spline(hbar,etabar,starth_usemi,startxi_usemi,
+		  delh_usemi,delxi_usemi,usemi_coeff,pot_points);
+  g = xi2 * omega * salpha;
+  hbar = sqrt(h*h + g*g);
+  etabar = xi2 * calpha - theta*etaend;
+  sum += spline(hbar,etabar,starth_usemi,startxi_usemi,
+		  delh_usemi,delxi_usemi,usemi_coeff,pot_points);
+  sum *= 0.5;
+
+  for(int i = 1; i < points-1; i++){
+    double xibar = xi1 + i*delxi;
+    g * xibar * omega * salpha;
+    hbar = sqrt(h*h + g*g);
+    etabar = xibar*calpha - theta*etaend;
+    sum += spline(hbar,etabar,starth_usemi,startxi_usemi,
+		  delh_usemi,delxi_usemi,usemi_coeff,pot_points);
+  }
+
+  double gamma_orth = spline(h,start_gamma,del_gamma,
+		    gamma_coeff,gamma_points);
+  double gamma = 1.0 + (gamma_orth - 1.0)*salphasq;
+
+  return delxi * gamma * sum;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMesoCNT::geom(const double *r1, const double *r2, 
+		const double *p1, const double *p2, double *param)
+{
+  using namespace MathExtra;
+  double r[3], p[3], delr[3], l[3], m[3], rbar[3], pbar[3], delrbar[3];
+  double psil[3], psim[3], dell_psim[3], delpsil_m[3];
+  double delr1[3], delr2[3], delp1[3], delp2[3];
+  double ex[3], ey[3];
+  double psi, frac, taur, taup;
+  double h, alpha, xi1, xi2, eta1, eta2;
+
+  add3(r1,r2,r);
+  scale3(0.5,r);
+  add3(p1,p2,p);
+  scale3(0.5,p);
+  
+  sub3(p,r,delr);
+
+  sub3(r2,r1,l);
+  normalize3(l,l);
+  sub3(p2,p1,m);
+  normalize3(m,m);
+  
+  psi = dot3(l,m);
+  frac = 1.0 / (1.0 - psi*psi);
+  
+  copy3(l,psil);
+  scale3(psi,psil);
+  copy3(m,psim);
+  scale3(psi,psim);
+
+  sub3(l,psim,dell_psim);
+  sub3(psil,m,delpsil_m);
+  taur = dot3(delr,dell_psim) * frac;
+  taup = dot3(delr,delpsil_m) * frac;
+
+  scaleadd3(taur,l,r,rbar);
+  scaleadd3(taup,m,p,pbar);
+  sub3(pbar,rbar,delrbar);
+
+  h = len3(delrbar);
+  
+  copy3(delrbar,ex);
+  scale3(1/h,ex);
+  cross3(l,ex,ey);
+
+  if(dot3(m,ey) < 0) alpha = acos(psi);
+  else alpha = MY_2PI - acos(psi);
+
+  sub3(r1,rbar,delr1);
+  sub3(r2,rbar,delr2);
+  xi1 = dot3(delr1,l);
+  xi2 = dot3(delr2,l);
+
+  sub3(p1,pbar,delp1);
+  sub3(p2,pbar,delp2);
+  eta1 = dot3(delp1,m);
+  eta2 = dot3(delp2,m);
+
+  param[0] = h;
+  param[1] = alpha;
+  param[2] = xi1;
+  param[3] = xi2;
+  param[4] = eta1;
+  param[5] = eta2;
+}
diff --git a/src/MESOCNT/pair_mesocnt.h b/src/MESOCNT/pair_mesocnt.h
index 13147c3e12..72ce454bbc 100644
--- a/src/MESOCNT/pair_mesocnt.h
+++ b/src/MESOCNT/pair_mesocnt.h
@@ -18,23 +18,15 @@ class PairMesoCNT : public Pair {
   void compute(int, int);
   void settings(int, char **);
   void coeff(int, char **);
-  void init_style();
-  double init_one(int, int);
-  void write_restart(FILE *);
-  void read_restart(FILE *);
-
-  void write_restart_settings(FILE *);
-  void read_restart_settings(FILE *);
-  void write_data(FILE *);
-  void write_data_all(FILE *);
-  double single(int, int, int, int, double, double, double, double &);
-  void *extract(const char *, int &);
-
+  //void init_style();
+  //double init_one(int, int);
+ 
  protected:
   int n, gamma_points, pot_points;
-  double sigma, epsilon, n_sigma, radius;
+  double sigma, epsilon, n_sigma, radius, comega, ctheta;
   double start_gamma, start_uinf, startxi_usemi, starth_phi;
   double del_gamma, del_uinf, delxi_usemi, delh_phi;
+  double *starth_usemi, *startzeta_phi;
   double *delh_usemi, *delzeta_phi;
   double *gamma_data, *uinf_data;
   double **usemi_data, **phi_data;
@@ -45,16 +37,25 @@ class PairMesoCNT : public Pair {
   void allocate();
   
   double spline(double, double, double, double **, int);
-  double spline(double, double, double *, double, double *, double ***, int);
+  double spline(double, double, double *, double, double *, 
+		  double, double ***, int);
   double dspline(double, double, double, double **, int);
-  double dxspline(double, double, double *, double, double *, double ***, int);
-  double dyspline(double, double, double *, double, double *, double ***, int);
+  double dxspline(double, double, double *, double, double *, 
+		  double, double ***, int);
+  double dyspline(double, double, double *, double, double *, 
+		  double, double ***, int);
 
   void spline_coeff(double *, double **, int);
   void spline_coeff(double **, double ***, int);
   
   void read_file(char *, double *, double *, int);
   void read_file(char *, double **, double *, double *, int);
+
+  double uinf(double, double, double, double);
+  double usemi(double, double, double, double, double);
+
+  void geom(const double *, const double *, const double *, const double *,
+		  double *);
 };
 
 }

From 9aa17ec81fff1dd82f481f63dcfc20db2ae2680c Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Fri, 10 May 2019 21:50:39 +0100
Subject: [PATCH 004/443] Added first part of forces

---
 src/MESOCNT/pair_mesocnt.cpp | 133 ++++++++++++++++++++++++++++-------
 src/MESOCNT/pair_mesocnt.h   |  12 ++--
 2 files changed, 116 insertions(+), 29 deletions(-)

diff --git a/src/MESOCNT/pair_mesocnt.cpp b/src/MESOCNT/pair_mesocnt.cpp
index f406166fde..144c3406c6 100644
--- a/src/MESOCNT/pair_mesocnt.cpp
+++ b/src/MESOCNT/pair_mesocnt.cpp
@@ -561,16 +561,21 @@ void PairMesoCNT::read_file(char *file, double **data,
 
 /* ---------------------------------------------------------------------- */
 
-double PairMesoCNT::uinf(double h, double alpha, double xi1, double xi2)
+double PairMesoCNT::uinf(double *param)
 {
-  double salpha = sin(alpha);
-  double salphasq = salpha*salpha;
-  if(salphasq < 1.0e-6){
+  double h = param[0];
+  double alpha = param[1];
+  double xi1 = param[2];
+  double xi2 = param[3];
+
+  double sin_alpha = sin(alpha);
+  double sin_alphasq = sin_alpha*sin_alpha;
+  if(sin_alphasq < 1.0e-6){
     return (xi2 - xi1) * spline(h,start_uinf,del_uinf,uinf_coeff,pot_points);
   }
   else{
-    double omega = 1.0 / (1.0 - comega*salphasq);
-    double a = omega * salpha;
+    double omega = 1.0 / (1.0 - comega*sin_alphasq);
+    double a = omega * sin_alpha;
     double zeta1 = xi1 * a;
     double zeta2 = xi2 * a;
 
@@ -587,7 +592,7 @@ double PairMesoCNT::uinf(double h, double alpha, double xi1, double xi2)
 
     double gamma_orth = spline(h,start_gamma,del_gamma,
 		    gamma_coeff,gamma_points);
-    double gamma = 1.0 + (gamma_orth - 1.0)*salphasq;
+    double gamma = 1.0 + (gamma_orth - 1.0)*sin_alphasq;
 
     return gamma * (phi2 - phi1) / a;
   }
@@ -595,14 +600,19 @@ double PairMesoCNT::uinf(double h, double alpha, double xi1, double xi2)
 
 /* ---------------------------------------------------------------------- */
 
-double PairMesoCNT::usemi(double h, double alpha, 
-		double xi1, double xi2, double etaend)
+double PairMesoCNT::usemi(double *param)
 {
-  double salpha = sin(alpha);
-  double salphasq = salpha*salpha;
-  double calpha = cos(alpha);
-  double omega = 1.0 / (1.0 - comega*salphasq);
-  double theta = 1.0 - ctheta*salphasq; 
+  double h = param[0];
+  double alpha = param[1];
+  double xi1 = param[2];
+  double xi2 = param[3];
+  double etaend = param[4];
+
+  double sin_alpha = sin(alpha);
+  double sin_alphasq = sin_alpha*sin_alpha;
+  double cos_alpha = cos(alpha);
+  double omega = 1.0 / (1.0 - comega*sin_alphasq);
+  double theta = 1.0 - ctheta*sin_alphasq; 
 
   int points = 100;
   double delxi = (xi2 - xi1) / (points -1);
@@ -612,47 +622,121 @@ double PairMesoCNT::usemi(double h, double alpha,
 
   // first and last term in sum
     
-  g = xi1 * omega * salpha;
+  g = xi1 * omega * sin_alpha;
   hbar = sqrt(h*h + g*g);
-  etabar = xi1 * calpha - theta*etaend;
+  etabar = xi1 * cos_alpha - theta*etaend;
   sum += spline(hbar,etabar,starth_usemi,startxi_usemi,
 		  delh_usemi,delxi_usemi,usemi_coeff,pot_points);
-  g = xi2 * omega * salpha;
+  g = xi2 * omega * sin_alpha;
   hbar = sqrt(h*h + g*g);
-  etabar = xi2 * calpha - theta*etaend;
+  etabar = xi2 * cos_alpha - theta*etaend;
   sum += spline(hbar,etabar,starth_usemi,startxi_usemi,
 		  delh_usemi,delxi_usemi,usemi_coeff,pot_points);
   sum *= 0.5;
 
+  // remaining sum
+
   for(int i = 1; i < points-1; i++){
     double xibar = xi1 + i*delxi;
-    g * xibar * omega * salpha;
+    g * xibar * omega * sin_alpha;
     hbar = sqrt(h*h + g*g);
-    etabar = xibar*calpha - theta*etaend;
+    etabar = xibar*cos_alpha - theta*etaend;
     sum += spline(hbar,etabar,starth_usemi,startxi_usemi,
 		  delh_usemi,delxi_usemi,usemi_coeff,pot_points);
   }
 
   double gamma_orth = spline(h,start_gamma,del_gamma,
 		    gamma_coeff,gamma_points);
-  double gamma = 1.0 + (gamma_orth - 1.0)*salphasq;
+  double gamma = 1.0 + (gamma_orth - 1.0)*sin_alphasq;
 
   return delxi * gamma * sum;
 }
 
 /* ---------------------------------------------------------------------- */
 
+void PairMesoCNT::finf(double *param, double **f)
+{
+  double h = param[0];
+  double alpha = param[1];
+  double xi1 = param[2];
+  double xi2 = param[3];
+
+  double sin_alpha = sin(alpha);
+  double sin_alphasq = sin_alpha*sin_alpha;
+  double sin_alpharec = 1.0 / sin_alpha;
+  double sin_alpharecsq = sin_alpharec * sin_alpharec;
+  double cos_alpha = cos(alpha);
+  double cot_alpha = cos_alpha * sin_alpharec;
+
+  double omega = 1.0 / (1.0 - comega*sin_alphasq);
+  double domega = 2 * comega * sin_alpha * cos_alpha * omega * omega;
+  double a1 = omega * sin_alpha;
+  double a1rec = 1.0 / a1;
+
+  double gamma_orth = spline(h,start_gamma,del_gamma,
+		    gamma_coeff,gamma_points);
+  double gamma = 1.0 + (gamma_orth - 1.0)*sin_alphasq;
+  double gammarec = 1.0 / gamma;
+  double dalpha_gamma = 2 * (gamma_orth - 1) * sin_alpha * cos_alpha;
+  double dh_gamma = dspline(h,start_gamma,del_gamma,
+		    gamma_coeff,gamma_points) * sin_alphasq;
+
+
+  double zeta1 = xi1 * a1;
+  double zeta2 = xi2 * a1;
+  double phi1 = spline(zeta1,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+  double phi2 = spline(zeta2,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+  double dzeta_phi1 = dxspline(zeta1,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+  double dzeta_phi2 = dxspline(zeta2,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+  double diff_dzeta_phi = dzeta_phi2 - dzeta_phi1;
+  double dh_phi1 = dyspline(zeta1,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+  double dh_phi2 = dyspline(zeta2,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+
+  double a2 = gamma * a1rec;
+  double u = a2 * (phi2 - phi1);
+  double a3 = u * gammarec;
+  
+  double dh_u = dh_gamma * a3 + a2 * (dh_phi2 - dh_phi1);
+  double dalpha_u = dalpha_gamma * a3
+	  + a2 * (domega*sin_alpha + omega*cos_alpha)
+	  * (gamma*(xi2*dzeta_phi2 - xi1*dzeta_phi1) - u);
+
+  double lrec = 1.0 / (xi2 - xi1);
+  double cx = h * gamma * sin_alpharecsq * diff_dzeta_phi;
+  double cy = gamma * cot_alpha * diff_dzeta_phi;
+
+  f[0][0] = lrec * (xi2*dh_u - cx);
+  f[1][0] = lrec * (-xi1*dh_u + cx);
+  f[0][1] = lrec * (dalpha_u - xi2*cy);
+  f[1][1] = lrec * (-dalpha_u + xi2*cy);
+  f[0][2] = gamma * dzeta_phi1;
+  f[1][2] = -gamma * dzeta_phi2;
+}
+
+/* ---------------------------------------------------------------------- */
+
 void PairMesoCNT::geom(const double *r1, const double *r2, 
-		const double *p1, const double *p2, double *param)
+		const double *p1, const double *p2, 
+		double *param, double **basis)
 {
   using namespace MathExtra;
   double r[3], p[3], delr[3], l[3], m[3], rbar[3], pbar[3], delrbar[3];
   double psil[3], psim[3], dell_psim[3], delpsil_m[3];
   double delr1[3], delr2[3], delp1[3], delp2[3];
-  double ex[3], ey[3];
+  double *ex, *ey, *ez;
   double psi, frac, taur, taup;
   double h, alpha, xi1, xi2, eta1, eta2;
 
+  ex = basis[0];
+  ey = basis[1];
+  ez = basis[2];
+
   add3(r1,r2,r);
   scale3(0.5,r);
   add3(p1,p2,p);
@@ -685,8 +769,9 @@ void PairMesoCNT::geom(const double *r1, const double *r2,
   h = len3(delrbar);
   
   copy3(delrbar,ex);
+  copy3(l,ez);
   scale3(1/h,ex);
-  cross3(l,ex,ey);
+  cross3(ez,ex,ey);
 
   if(dot3(m,ey) < 0) alpha = acos(psi);
   else alpha = MY_2PI - acos(psi);
diff --git a/src/MESOCNT/pair_mesocnt.h b/src/MESOCNT/pair_mesocnt.h
index 72ce454bbc..a10beb329d 100644
--- a/src/MESOCNT/pair_mesocnt.h
+++ b/src/MESOCNT/pair_mesocnt.h
@@ -18,8 +18,8 @@ class PairMesoCNT : public Pair {
   void compute(int, int);
   void settings(int, char **);
   void coeff(int, char **);
-  //void init_style();
-  //double init_one(int, int);
+  void init_style();
+  double init_one(int, int);
  
  protected:
   int n, gamma_points, pot_points;
@@ -51,11 +51,13 @@ class PairMesoCNT : public Pair {
   void read_file(char *, double *, double *, int);
   void read_file(char *, double **, double *, double *, int);
 
-  double uinf(double, double, double, double);
-  double usemi(double, double, double, double, double);
+  double uinf(double *);
+  double usemi(double *);
+  void finf(double *, double **);
+  void fsemi(double *, double **);
 
   void geom(const double *, const double *, const double *, const double *,
-		  double *);
+		  double *, double **);
 };
 
 }

From 6538629584870cadfc4b67a8e49789c98565abfd Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Sat, 11 May 2019 13:08:17 +0100
Subject: [PATCH 005/443] Added forces, spline ranges for file reading

---
 src/MESOCNT/pair_mesocnt.cpp | 239 +++++++++++++++++++++++++----------
 src/MESOCNT/pair_mesocnt.h   |   9 +-
 2 files changed, 179 insertions(+), 69 deletions(-)

diff --git a/src/MESOCNT/pair_mesocnt.cpp b/src/MESOCNT/pair_mesocnt.cpp
index 144c3406c6..4af1ca7784 100644
--- a/src/MESOCNT/pair_mesocnt.cpp
+++ b/src/MESOCNT/pair_mesocnt.cpp
@@ -22,6 +22,7 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 #define MAXLINE 1024
+#define SMALL 1.0e-6
 
 /* ---------------------------------------------------------------------- */
 
@@ -125,10 +126,12 @@ void PairMesoCNT::coeff(int narg, char **arg)
   int me;
   MPI_Comm_rank(world,&me);
   if (me == 0) { 
-    read_file(gamma_file,gamma_data,&del_gamma,gamma_points);
-    read_file(uinf_file,uinf_data,&del_uinf,pot_points);
-    read_file(usemi_file,usemi_data,delh_usemi,&delxi_usemi,pot_points);
-    read_file(phi_file,phi_data,delzeta_phi,&delh_phi,pot_points);
+    read_file(gamma_file,gamma_data,&start_gamma,&del_gamma,gamma_points);
+    read_file(uinf_file,uinf_data,&start_uinf,&del_uinf,pot_points);
+    read_file(usemi_file,usemi_data,starth_usemi,&startxi_usemi,
+		    delh_usemi,&delxi_usemi,pot_points);
+    read_file(phi_file,phi_data,startzeta_phi,&starth_phi,
+		    delzeta_phi,&delh_phi,pot_points);
   }
   
   MPI_Bcast(gamma_data,gamma_points,MPI_DOUBLE,0,world);
@@ -439,7 +442,8 @@ void PairMesoCNT::spline_coeff(double **data, double ***coeff, int data_size)
 
 /* ---------------------------------------------------------------------- */
 
-void PairMesoCNT::read_file(char *file, double *data, double *dx, int ninput)
+void PairMesoCNT::read_file(char *file, double *data, 
+		double *startx, double *dx, int ninput)
 {
   char line[MAXLINE];
 
@@ -464,6 +468,7 @@ void PairMesoCNT::read_file(char *file, double *data, double *dx, int ninput)
     if(NULL == fgets(line,MAXLINE,fp))
       error->one(FLERR,"Premature end of file in pair table");
     if(2 != sscanf(line,"%lg %lg",&x, &data[i])) ++cerror; 
+    if(i == 0) *startx = x;
     if(i > 0){
       if(i == 1) *dx = x - xtemp;
       if(*dx != x - xtemp) ++serror;
@@ -493,7 +498,8 @@ void PairMesoCNT::read_file(char *file, double *data, double *dx, int ninput)
 /* ---------------------------------------------------------------------- */
 
 void PairMesoCNT::read_file(char *file, double **data, 
-		double *dx, double *dy, int ninput)
+		double *startx, double *starty, double *dx, double *dy,
+		int ninput)
 {
   char line[MAXLINE];
 
@@ -514,18 +520,20 @@ void PairMesoCNT::read_file(char *file, double **data,
   double x,y,xtemp,ytemp;
 
   utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
-  for(int i = 0; i < ninput; i++){
+  for(int i = 0; i < ninput; i++){ 
     if(i > 0) ytemp = y;
     for(int j = 0; j < ninput; j++){
       if(j > 0) xtemp = x;
       if(NULL == fgets(line,MAXLINE,fp))
         error->one(FLERR,"Premature end of file in pair table");
       if(3 != sscanf(line,"%lg %lg %lg",&x,&y,&data[j][i])) ++cerror; 
+      if(j == 0) startx[i] = x;
       if(j > 0){
         if(j == 1) dx[i] = x - xtemp;
         if(dx[i] != x - xtemp) ++sxerror;
       }
     }
+    if(i == 0) *starty = y;
     if(i > 0){
       if(i == 1) *dy = y - ytemp;
       if(*dy != y - ytemp) ++syerror;
@@ -570,7 +578,7 @@ double PairMesoCNT::uinf(double *param)
 
   double sin_alpha = sin(alpha);
   double sin_alphasq = sin_alpha*sin_alpha;
-  if(sin_alphasq < 1.0e-6){
+  if(sin_alphasq < SMALL){
     return (xi2 - xi1) * spline(h,start_uinf,del_uinf,uinf_coeff,pot_points);
   }
   else{
@@ -614,34 +622,24 @@ double PairMesoCNT::usemi(double *param)
   double omega = 1.0 / (1.0 - comega*sin_alphasq);
   double theta = 1.0 - ctheta*sin_alphasq; 
 
+  double a1 = omega * sin_alpha;
+  double a2 = theta * etaend;
+
   int points = 100;
   double delxi = (xi2 - xi1) / (points -1);
   
-  double g, hbar, etabar;
   double sum = 0;
 
-  // first and last term in sum
-    
-  g = xi1 * omega * sin_alpha;
-  hbar = sqrt(h*h + g*g);
-  etabar = xi1 * cos_alpha - theta*etaend;
-  sum += spline(hbar,etabar,starth_usemi,startxi_usemi,
-		  delh_usemi,delxi_usemi,usemi_coeff,pot_points);
-  g = xi2 * omega * sin_alpha;
-  hbar = sqrt(h*h + g*g);
-  etabar = xi2 * cos_alpha - theta*etaend;
-  sum += spline(hbar,etabar,starth_usemi,startxi_usemi,
-		  delh_usemi,delxi_usemi,usemi_coeff,pot_points);
-  sum *= 0.5;
-
-  // remaining sum
-
-  for(int i = 1; i < points-1; i++){
+  for(int i = 0; i < points; i++){
     double xibar = xi1 + i*delxi;
-    g * xibar * omega * sin_alpha;
-    hbar = sqrt(h*h + g*g);
-    etabar = xibar*cos_alpha - theta*etaend;
-    sum += spline(hbar,etabar,starth_usemi,startxi_usemi,
+    double g = xibar * a1;
+    double hbar = sqrt(h*h + g*g);
+    double zetabar = xibar*cos_alpha - a2;
+    
+    double c = 1.0;
+    if(i == 0 || i == points-1) c = 0.5;
+
+    sum += c * spline(hbar,zetabar,starth_usemi,startxi_usemi,
 		  delh_usemi,delxi_usemi,usemi_coeff,pot_points);
   }
 
@@ -661,17 +659,103 @@ void PairMesoCNT::finf(double *param, double **f)
   double xi1 = param[2];
   double xi2 = param[3];
 
+  double sin_alpha = sin(alpha);
+  double sin_alphasq = sin_alpha*sin_alpha;
+  
+  if(sin_alphasq < SMALL){
+    f[0][0] = -0.5*(xi2 - xi1)*dspline(h,start_uinf,del_uinf,
+	uinf_coeff,pot_points);
+    f[1][0] = f[0][0];
+    f[0][1] = 0;
+    f[1][1] = 0;
+    f[0][2] = spline(h,start_uinf,del_uinf,uinf_coeff,pot_points);
+    f[1][2] = -f[0][2];
+  }
+  else{
+    double sin_alpharec = 1.0 / sin_alpha;
+    double sin_alpharecsq = sin_alpharec * sin_alpharec;
+    double cos_alpha = cos(alpha);
+    double cot_alpha = cos_alpha * sin_alpharec;
+
+    double omega = 1.0 / (1.0 - comega*sin_alphasq);
+    double domega = 2 * comega * sin_alpha * cos_alpha * omega * omega;
+    double a1 = omega * sin_alpha;
+    double a1rec = 1.0 / a1;
+
+    double gamma_orth = spline(h,start_gamma,del_gamma,
+		    gamma_coeff,gamma_points);
+    double gamma = 1.0 + (gamma_orth - 1.0)*sin_alphasq;
+    double gammarec = 1.0 / gamma;
+    double dalpha_gamma = 2 * (gamma_orth - 1) * sin_alpha * cos_alpha;
+    double dh_gamma = dspline(h,start_gamma,del_gamma,
+		    gamma_coeff,gamma_points) * sin_alphasq;
+
+
+    double zeta1 = xi1 * a1;
+    double zeta2 = xi2 * a1;
+    double phi1 = spline(zeta1,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+    double phi2 = spline(zeta2,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+    double dzeta_phi1 = dxspline(zeta1,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+    double dzeta_phi2 = dxspline(zeta2,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+    double diff_dzeta_phi = dzeta_phi2 - dzeta_phi1;
+    double dh_phi1 = dyspline(zeta1,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+    double dh_phi2 = dyspline(zeta2,h,startzeta_phi,starth_phi,
+		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+
+    double a2 = gamma * a1rec;
+    double u = a2 * (phi2 - phi1);
+    double a3 = u * gammarec;
+  
+    double dh_u = dh_gamma * a3 + a2 * (dh_phi2 - dh_phi1);
+    double dalpha_u = dalpha_gamma * a3
+	  + a2 * (domega*sin_alpha + omega*cos_alpha)
+	  * (gamma*(xi2*dzeta_phi2 - xi1*dzeta_phi1) - u);
+
+    double lrec = 1.0 / (xi2 - xi1);
+    double cx = h * gamma * sin_alpharecsq * diff_dzeta_phi;
+    double cy = gamma * cot_alpha * diff_dzeta_phi;
+
+    f[0][0] = lrec * (xi2*dh_u - cx);
+    f[1][0] = lrec * (-xi1*dh_u + cx);
+    f[0][1] = lrec * (dalpha_u - xi2*cy);
+    f[1][1] = lrec * (-dalpha_u + xi2*cy);
+    f[0][2] = gamma * dzeta_phi1;
+    f[1][2] = -gamma * dzeta_phi2;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMesoCNT::fsemi(double *param, double **f)
+{
+  double h = param[0];
+  double alpha = param[1];
+  double xi1 = param[2];
+  double xi2 = param[3];
+  double etaend = param[4];
+
   double sin_alpha = sin(alpha);
   double sin_alphasq = sin_alpha*sin_alpha;
   double sin_alpharec = 1.0 / sin_alpha;
   double sin_alpharecsq = sin_alpharec * sin_alpharec;
   double cos_alpha = cos(alpha);
-  double cot_alpha = cos_alpha * sin_alpharec;
 
   double omega = 1.0 / (1.0 - comega*sin_alphasq);
+  double omegasq = omega * omega;
   double domega = 2 * comega * sin_alpha * cos_alpha * omega * omega;
+
+  double theta = 1.0 - ctheta*sin_alphasq; 
+  double dtheta = -2 * ctheta * sin_alpha * cos_alpha;
+
   double a1 = omega * sin_alpha;
+  double a1sq = a1 * a1;
   double a1rec = 1.0 / a1;
+  double a2 = theta * etaend;
 
   double gamma_orth = spline(h,start_gamma,del_gamma,
 		    gamma_coeff,gamma_points);
@@ -680,43 +764,68 @@ void PairMesoCNT::finf(double *param, double **f)
   double dalpha_gamma = 2 * (gamma_orth - 1) * sin_alpha * cos_alpha;
   double dh_gamma = dspline(h,start_gamma,del_gamma,
 		    gamma_coeff,gamma_points) * sin_alphasq;
-
-
-  double zeta1 = xi1 * a1;
-  double zeta2 = xi2 * a1;
-  double phi1 = spline(zeta1,h,startzeta_phi,starth_phi,
-		    delzeta_phi,delh_phi,phi_coeff,pot_points);
-  double phi2 = spline(zeta2,h,startzeta_phi,starth_phi,
-		    delzeta_phi,delh_phi,phi_coeff,pot_points);
-  double dzeta_phi1 = dxspline(zeta1,h,startzeta_phi,starth_phi,
-		    delzeta_phi,delh_phi,phi_coeff,pot_points);
-  double dzeta_phi2 = dxspline(zeta2,h,startzeta_phi,starth_phi,
-		    delzeta_phi,delh_phi,phi_coeff,pot_points);
-  double diff_dzeta_phi = dzeta_phi2 - dzeta_phi1;
-  double dh_phi1 = dyspline(zeta1,h,startzeta_phi,starth_phi,
-		    delzeta_phi,delh_phi,phi_coeff,pot_points);
-  double dh_phi2 = dyspline(zeta2,h,startzeta_phi,starth_phi,
-		    delzeta_phi,delh_phi,phi_coeff,pot_points);
-
-  double a2 = gamma * a1rec;
-  double u = a2 * (phi2 - phi1);
-  double a3 = u * gammarec;
+ 
+  int points = 100;
+  double delxi = (xi2 - xi1) / (points -1);
+  double a3 = delxi * gamma;
   
-  double dh_u = dh_gamma * a3 + a2 * (dh_phi2 - dh_phi1);
-  double dalpha_u = dalpha_gamma * a3
-	  + a2 * (domega*sin_alpha + omega*cos_alpha)
-	  * (gamma*(xi2*dzeta_phi2 - xi1*dzeta_phi1) - u);
+  double jh = 0;
+  double jh1 = 0;
+  double jh2 = 0;
+  double jxi = 0;
+  double jxi1 = 0;
+  double ubar = 0;
+
+  for(int i = 0; i < points; i++){
+    double xibar = xi1 + i*delxi;
+    double g = xibar * a1;
+    double hbar = sqrt(h*h + g*g);
+    double zetabar = xibar*cos_alpha - a2;
+
+    double c = 1.0;
+    if(i == 0 || i == points-1) c = 0.5;
+
+    double u = c * spline(hbar,zetabar,starth_usemi,startxi_usemi,
+	delh_usemi,delxi_usemi,usemi_coeff,pot_points);
+    double uh = c / hbar * dxspline(hbar,zetabar,starth_usemi,startxi_usemi,
+	delh_usemi,delxi_usemi,usemi_coeff,pot_points);
+    double uxi = c * dyspline(hbar,zetabar,starth_usemi,startxi_usemi,
+	delh_usemi,delxi_usemi,usemi_coeff,pot_points);
+
+    double uh1 = xibar * uh;
+    jh += uh;
+    jh1 += uh1;
+    jh2 += xibar * uh1;
+    jxi += uxi;
+    jxi1 += xibar * uxi;
+    ubar += u;
+  }
+
+  jh *= a3;
+  jh1 *= a3;
+  jh2 *= a3;
+  jxi *= a3;
+  jxi1 *= a3;
+  ubar *= a3;
+
+  double a4 = gammarec * ubar;
+  double dh_ubar = dh_gamma*a4 + h*jh;
+  double dalpha_ubar = dalpha_gamma*a4 
+    + a1*(domega*sin_alpha + omega*cos_alpha)*jh2
+    - sin_alpha * jxi1 - dtheta*etaend*jxi;
+
+  double cx = h * (omegasq*jh1 + cos_alpha*ctheta*jxi);
+  double cy = sin_alpha * (cos_alpha*omegasq*jh1 + (ctheta-1)*jxi);
+  double cz1 = a1sq*jh1 + cos_alpha*jxi;
+  double cz2 = a1sq*jh2 + cos_alpha*jxi1;
 
   double lrec = 1.0 / (xi2 - xi1);
-  double cx = h * gamma * sin_alpharecsq * diff_dzeta_phi;
-  double cy = gamma * cot_alpha * diff_dzeta_phi;
-
-  f[0][0] = lrec * (xi2*dh_u - cx);
-  f[1][0] = lrec * (-xi1*dh_u + cx);
-  f[0][1] = lrec * (dalpha_u - xi2*cy);
-  f[1][1] = lrec * (-dalpha_u + xi2*cy);
-  f[0][2] = gamma * dzeta_phi1;
-  f[1][2] = -gamma * dzeta_phi2;
+  f[0][0] = lrec * (xi2*dh_ubar - cx);
+  f[1][0] = lrec * (cx - xi1*dh_ubar);
+  f[0][1] = lrec * (dalpha_ubar - xi2*cy);
+  f[1][1] = lrec * (xi1*cy - dalpha_ubar);
+  f[0][2] = lrec * (cz2 + ubar - xi2*cz1);
+  f[1][2] = lrec * (xi1*cz1 - cz2 - ubar);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MESOCNT/pair_mesocnt.h b/src/MESOCNT/pair_mesocnt.h
index a10beb329d..e35f107f0e 100644
--- a/src/MESOCNT/pair_mesocnt.h
+++ b/src/MESOCNT/pair_mesocnt.h
@@ -48,16 +48,17 @@ class PairMesoCNT : public Pair {
   void spline_coeff(double *, double **, int);
   void spline_coeff(double **, double ***, int);
   
-  void read_file(char *, double *, double *, int);
-  void read_file(char *, double **, double *, double *, int);
+  void read_file(char *, double *, double *, double *, int);
+  void read_file(char *, double **, double *, double *, 
+		  double *, double *, int);
 
   double uinf(double *);
   double usemi(double *);
   void finf(double *, double **);
   void fsemi(double *, double **);
 
-  void geom(const double *, const double *, const double *, const double *,
-		  double *, double **);
+  void geom(const double *, const double *, const double *, 
+		  const double *, double *, double **);
 };
 
 }

From 565be0baed640dd4f0b958626400956b9087fe0b Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Mon, 13 May 2019 17:24:36 +0100
Subject: [PATCH 006/443] Compute complete, compiles with LAMMPS, pre-debug

---
 src/MESOCNT/pair_mesocnt.cpp | 240 ++++++++++++++++++++++++++++++++++-
 src/MESOCNT/pair_mesocnt.h   |   6 +-
 2 files changed, 244 insertions(+), 2 deletions(-)

diff --git a/src/MESOCNT/pair_mesocnt.cpp b/src/MESOCNT/pair_mesocnt.cpp
index 4af1ca7784..edc62cefe0 100644
--- a/src/MESOCNT/pair_mesocnt.cpp
+++ b/src/MESOCNT/pair_mesocnt.cpp
@@ -58,12 +58,210 @@ PairMesoCNT::~PairMesoCNT()
 
 void PairMesoCNT::compute(int eflag, int vflag)
 {
+  int inum,i1,i2,jj,jj1,jj2,j1num,j2num,numred,inflag,n;
+  double evdwl;
+  double *r1,*r2,*p1,*p2,*q1,*q2,*param,**flocal,**basis;
 
+  int *ilist,*j1list,*j2list,*numneigh,**firstneigh;
+  int *redlist,*nchain,*end;
+  int **chain;
+ 
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **bondlist = neighbor->bondlist;
+  int *tag = atom->tag;
+  int *mol = atom->molecule;
+  int nbondlist = neighbor->nbondlist;
+  int nlocal = atom->nlocal;
+  
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  memory->create(p1,3,"pair:p1");
+  memory->create(p2,3,"pair:p2");
+  memory->create(q1,3,"pair:q1");
+  memory->create(q2,3,"pair:q2");
+  memory->create(param,6,"pair:param");
+  memory->create(flocal,2,3,"pair:flocal");
+  memory->create(basis,3,3,"pair:basis");
+
+  for(n = 0; n < nbondlist; n++){
+    i1 = bondlist[n][0];
+    i2 = bondlist[n][1];
+    
+    r1 = x[i1];
+    r2 = x[i2];
+
+    // reduce neighbors to common list
+    
+    j1list = firstneigh[i1];
+    j2list = firstneigh[i2];
+    j1num = numneigh[i1];
+    j2num = numneigh[i2];
+    
+    memory->create(redlist,j1num+j2num,"pair:redlist");
+    numred = 0;
+    for(jj1 = 0; jj1 < j1num; jj1++) redlist[numred++] = j1list[jj1];
+    for(jj2 = 0; jj2 < j2num; jj2++){
+      for(jj1 = 0; jj1 < j1num; jj1++){
+        if(j1list[jj1] == j2list[jj2]){
+	  inflag = 1;
+	  break;
+	}
+      }
+      if(inflag){
+        inflag = 0;
+	continue;
+      }
+      redlist[numred++] = j2list[jj2];
+    }
+    
+    // insertion sort according to atom-id
+    
+    for(int mm = 1; mm < numred; mm++){
+      int m = mm;
+      int loc1 = redlist[m-1];
+      int loc2 = redlist[m];
+      while(m > 0 && tag[loc1] > tag[loc2]){
+        loc1 = redlist[m-1];
+	loc2 = redlist[m];
+	m--;
+	redlist[m] = loc1;
+	redlist[m-1];
+      }
+    }
+    
+    // split into connected chains
+    
+    int cid = 0;
+    int cnum = 0;
+    memory->create(chain,numred,numred,"pair:chain");
+    memory->create(nchain,numred,"pair:numred");
+    for(jj = 0; jj < numred-1; jj++){
+      int j = redlist[jj];
+      chain[cid][cnum++] = j;
+      if(abs(tag[j] - tag[j+1]) != 1 || mol[j] != mol[j+1]){
+        nchain[cid++] = cnum;
+	cnum = 0;
+      }
+    }
+    chain[cid][cnum++] = redlist[numred-1];
+    nchain[cid++] = cnum;
+
+    // check for ends
+   
+    memory->create(end,cid,"pair:end"); 
+    for(int i = 0; i < cid; i++){
+      int cn = nchain[i];
+      int tag1 = tag[chain[i][0]];
+      int tag2 = tag[chain[i][cn-1]];
+      if(tag1 == 1) end[i] = 1;
+      else{
+        int idprev = atom->map(tag1-1);
+	if(idprev == -1 || mol[chain[i][0]] != mol[idprev]) end[i] = 1;
+      }
+      if(tag2 == atom->natoms) end[i] = 2;
+      else{
+        int idnext = atom->map(tag2+1);
+	if(idnext == -1 || mol[chain[i][0]] != mol[idnext]) end[i] = 2;
+      }
+    }
+
+    // compute subsitute chains, forces and energies
+
+    using namespace MathExtra;
+    double w,sumwreq,sumw;
+    
+    for(int i = 0; i < cid; i++){
+      zero3(p1);
+      zero3(p2);
+      sumw = 0;
+      for(int j = 0; j < nchain[i]-1; j++){
+	q1 = x[chain[i][j]];
+	q2 = x[chain[i][j+1]];
+        w = weight(r1,r2,q1,q2);
+	sumw += w;
+	for(int ax = 0; ax < 3; ax++){
+          p1[ax] += w * q1[ax];
+	  p2[ax] += w * q2[ax];
+	}
+      }
+      sumwreq = 1 / sumw;
+      scale3(sumwreq,p1);
+      scale3(sumwreq,p2);
+
+      if(end[i] == 1){
+        geom(r1,r2,p1,p2,param,basis);
+	fsemi(param,flocal);
+      }
+      else if(end[i] == 2){
+	geom(r1,r2,p2,p1,param,basis);
+	fsemi(param,flocal);
+      }
+      else{
+        geom(r1,r2,p2,p1,param,basis);
+	finf(param,flocal);
+      }
+
+      if(eflag){
+        if(end[i] == 0) evdwl = uinf(param);
+        else evdwl = usemi(param);
+      }
+
+      f[i1][0] += flocal[0][0]*basis[0][0] 
+	      + flocal[0][1]*basis[0][1] 
+	      + flocal[0][2]*basis[0][2];
+      f[i1][1] += flocal[0][0]*basis[1][0]
+	      + flocal[0][1]*basis[1][1]
+	      + flocal[0][2]*basis[1][2];
+      f[i1][2] += flocal[0][0]*basis[2][0]
+	      + flocal[0][1]*basis[2][1]
+	      + flocal[0][2]*basis[2][2];
+      f[i2][0] += flocal[1][0]*basis[0][0] 
+	      + flocal[1][1]*basis[0][1] 
+	      + flocal[1][2]*basis[0][2];
+      f[i2][1] += flocal[1][0]*basis[1][0]
+	      + flocal[1][1]*basis[1][1]
+	      + flocal[1][2]*basis[1][2];
+      f[i2][2] += flocal[1][0]*basis[2][0]
+	      + flocal[1][1]*basis[2][1]
+	      + flocal[1][2]*basis[2][2];
+    }
+
+    memory->destroy(redlist);
+    memory->destroy(chain);
+    memory->destroy(nchain);
+    memory->destroy(end);
+  }
+
+  memory->destroy(p1);
+  memory->destroy(p2);
+  memory->destroy(q1);
+  memory->destroy(q2);
+  memory->destroy(param);
+  memory->destroy(flocal);
+  memory->destroy(basis);
 }
 
 /* ---------------------------------------------------------------------- */
 
+void PairMesoCNT::init_style()
+{
+  int irequest;
+  irequest = neighbor->request(this,instance_me);
+}
 
+/* ---------------------------------------------------------------------- */
+
+double PairMesoCNT::init_one(int i, int j)
+{
+  return 0;
+}
 
 /* ----------------------------------------------------------------------
    allocate all arrays
@@ -119,6 +317,8 @@ void PairMesoCNT::coeff(int narg, char **arg)
   phi_file = arg[9];
 
   radius = 1.421*3*n / MY_2PI;
+  radiussq = radius * radius;
+  rc = 3 * sigma;
   comega = 0.275*(1.0 - 1.0/(1.0 + 0.59*radius));
   ctheta = 0.35 + 0.0226*(radius - 6.785);
 
@@ -135,7 +335,9 @@ void PairMesoCNT::coeff(int narg, char **arg)
   }
   
   MPI_Bcast(gamma_data,gamma_points,MPI_DOUBLE,0,world);
-  MPI_Bcast(uinf_data,pot_points,MPI_DOUBLE,0,world); 
+  MPI_Bcast(uinf_data,pot_points,MPI_DOUBLE,0,world);
+  MPI_Bcast(starth_usemi,pot_points,MPI_DOUBLE,0,world);
+  MPI_Bcast(startzeta_phi,pot_points,MPI_DOUBLE,0,world); 
   MPI_Bcast(delh_usemi,pot_points,MPI_DOUBLE,0,world);
   MPI_Bcast(delzeta_phi,pot_points,MPI_DOUBLE,0,world);
   for(int i = 0; i < pot_points; i++){
@@ -902,3 +1104,39 @@ void PairMesoCNT::geom(const double *r1, const double *r2,
   param[4] = eta1;
   param[5] = eta2;
 }
+
+/* ---------------------------------------------------------------------- */
+
+double PairMesoCNT::weight(const double *r1, const double *r2, 
+		const double *p1, const double *p2)
+{
+  using namespace MathExtra;
+  double r[3], p[3], delr[3], delp[3], delrp[3];
+  double rho, rhoc, rhomin;
+  
+  add3(r1,r2,r);
+  add3(p1,p2,p);
+  
+  rhoc = sqrt(0.25*distsq3(r1,r2) + radiussq) 
+	  + sqrt(0.25*distsq3(p1,p2) + radiussq) + rc;
+  rhomin = 1.39 * rhoc;
+  rho = 0.5 * sqrt(distsq3(r,p));
+
+  return s((rho - rhomin)/(rhoc - rhomin));
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairMesoCNT::heaviside(double x)
+{
+  if(x < 0) return 0;
+  else return 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairMesoCNT::s(double x)
+{
+  return heaviside(-x) + heaviside(x)*heaviside(1-x)*(1 - x*x*(3 - 2*x));
+}
+
diff --git a/src/MESOCNT/pair_mesocnt.h b/src/MESOCNT/pair_mesocnt.h
index e35f107f0e..474506c00f 100644
--- a/src/MESOCNT/pair_mesocnt.h
+++ b/src/MESOCNT/pair_mesocnt.h
@@ -23,7 +23,7 @@ class PairMesoCNT : public Pair {
  
  protected:
   int n, gamma_points, pot_points;
-  double sigma, epsilon, n_sigma, radius, comega, ctheta;
+  double sigma, epsilon, n_sigma, radius, radiussq, rc, rc0, comega, ctheta;
   double start_gamma, start_uinf, startxi_usemi, starth_phi;
   double del_gamma, del_uinf, delxi_usemi, delh_phi;
   double *starth_usemi, *startzeta_phi;
@@ -59,6 +59,10 @@ class PairMesoCNT : public Pair {
 
   void geom(const double *, const double *, const double *, 
 		  const double *, double *, double **);
+  double weight(const double *, const double *,
+		  const double *, const double *);
+  int heaviside(double);
+  double s(double x);
 };
 
 }

From c8897acf71dc110b8326aa53259bc0b5a3ddcfe8 Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Mon, 13 May 2019 21:24:44 +0100
Subject: [PATCH 007/443] Fixed file reading issue

---
 src/MESOCNT/pair_mesocnt.cpp | 19 ++++++++++++-------
 1 file changed, 12 insertions(+), 7 deletions(-)

diff --git a/src/MESOCNT/pair_mesocnt.cpp b/src/MESOCNT/pair_mesocnt.cpp
index edc62cefe0..9ba68cb30b 100644
--- a/src/MESOCNT/pair_mesocnt.cpp
+++ b/src/MESOCNT/pair_mesocnt.cpp
@@ -316,7 +316,7 @@ void PairMesoCNT::coeff(int narg, char **arg)
   usemi_file = arg[8];
   phi_file = arg[9];
 
-  radius = 1.421*3*n / MY_2PI;
+  radius = 1.421*3*n / MY_2PI / force->angstrom;
   radiussq = radius * radius;
   rc = 3 * sigma;
   comega = 0.275*(1.0 - 1.0/(1.0 + 0.59*radius));
@@ -328,6 +328,7 @@ void PairMesoCNT::coeff(int narg, char **arg)
   if (me == 0) { 
     read_file(gamma_file,gamma_data,&start_gamma,&del_gamma,gamma_points);
     read_file(uinf_file,uinf_data,&start_uinf,&del_uinf,pot_points);
+    printf("1D files read\n");
     read_file(usemi_file,usemi_data,starth_usemi,&startxi_usemi,
 		    delh_usemi,&delxi_usemi,pot_points);
     read_file(phi_file,phi_data,startzeta_phi,&starth_phi,
@@ -664,11 +665,13 @@ void PairMesoCNT::read_file(char *file, double *data,
   int serror = 0;
   double x,xtemp;
 
-  utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
   for(int i = 0; i < ninput; i++){
     if(i > 0) xtemp = x;
-    if(NULL == fgets(line,MAXLINE,fp))
-      error->one(FLERR,"Premature end of file in pair table");
+    if(NULL == fgets(line,MAXLINE,fp)){
+      std::string str("Premature end of file in pair table ");
+      str += file;
+      error->one(FLERR,str.c_str());
+    }
     if(2 != sscanf(line,"%lg %lg",&x, &data[i])) ++cerror; 
     if(i == 0) *startx = x;
     if(i > 0){
@@ -721,13 +724,15 @@ void PairMesoCNT::read_file(char *file, double **data,
   int syerror = 0;
   double x,y,xtemp,ytemp;
 
-  utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
   for(int i = 0; i < ninput; i++){ 
     if(i > 0) ytemp = y;
     for(int j = 0; j < ninput; j++){
       if(j > 0) xtemp = x;
-      if(NULL == fgets(line,MAXLINE,fp))
-        error->one(FLERR,"Premature end of file in pair table");
+      if(NULL == fgets(line,MAXLINE,fp)){
+	std::string str("Premature end of file in pair table ");
+	str += file;
+        error->one(FLERR,str.c_str());
+      }
       if(3 != sscanf(line,"%lg %lg %lg",&x,&y,&data[j][i])) ++cerror; 
       if(j == 0) startx[i] = x;
       if(j > 0){

From 19e54c23ddd3b6f300c901e35da0b49b851d9db1 Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Tue, 14 May 2019 12:01:28 +0100
Subject: [PATCH 008/443] Added correct units for lengths and energies

---
 src/MESOCNT/pair_mesocnt.cpp | 111 ++++++++++++++++++++++-------------
 src/MESOCNT/pair_mesocnt.h   |   1 +
 2 files changed, 72 insertions(+), 40 deletions(-)

diff --git a/src/MESOCNT/pair_mesocnt.cpp b/src/MESOCNT/pair_mesocnt.cpp
index 9ba68cb30b..9ba5b6bc77 100644
--- a/src/MESOCNT/pair_mesocnt.cpp
+++ b/src/MESOCNT/pair_mesocnt.cpp
@@ -2,6 +2,7 @@
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
+#include <fstream>
 #include "pair_mesocnt.h"
 #include "atom.h"
 #include "comm.h"
@@ -41,6 +42,8 @@ PairMesoCNT::~PairMesoCNT()
   if (allocated) {
     memory->destroy(gamma_data);
     memory->destroy(uinf_data);
+    memory->destroy(starth_usemi);
+    memory->destroy(startzeta_phi);
     memory->destroy(delh_usemi);
     memory->destroy(delzeta_phi);
 
@@ -273,16 +276,18 @@ void PairMesoCNT::allocate()
   
   memory->create(gamma_data,gamma_points,"pair:gamma_data");
   memory->create(uinf_data,pot_points,"pair:uinf_data");
+  memory->create(starth_usemi,pot_points,"pair:starth_usemi");
+  memory->create(startzeta_phi,pot_points,"pair:startzeta_phi");
   memory->create(delh_usemi,pot_points,"pair:delh_usemi");
   memory->create(delzeta_phi,pot_points,"pair:delzeta_phi");
   
   memory->create(usemi_data,pot_points,pot_points,"pair:usemi_data");
   memory->create(phi_data,pot_points,pot_points,"pair:phi_data");
-  memory->create(gamma_coeff,gamma_points-1,4,"pair:gamma_coeff");
-  memory->create(uinf_coeff,pot_points-1,4,"pair:uinf_coeff");
+  memory->create(gamma_coeff,gamma_points,4,"pair:gamma_coeff");
+  memory->create(uinf_coeff,pot_points,4,"pair:uinf_coeff");
   
-  memory->create(usemi_coeff,pot_points,pot_points-1,4,"pair:usemi_coeff");
-  memory->create(phi_coeff,pot_points,pot_points-1,4,"pair:phi_coeff");
+  memory->create(usemi_coeff,pot_points,pot_points,4,"pair:usemi_coeff");
+  memory->create(phi_coeff,pot_points,pot_points,4,"pair:phi_coeff");
 }
 
 /* ----------------------------------------------------------------------
@@ -316,11 +321,17 @@ void PairMesoCNT::coeff(int narg, char **arg)
   usemi_file = arg[8];
   phi_file = arg[9];
 
-  radius = 1.421*3*n / MY_2PI / force->angstrom;
+  angstrom = force->angstrom;
+  angstromrec = 1 / angstrom;
+  qelectron = force->qelectron;
+  qelectronrec = 1 / qelectron;
+  forceunit = qelectron * angstromrec;
+
+  radius = 1.421*3*n / MY_2PI * angstrom;
   radiussq = radius * radius;
   rc = 3 * sigma;
-  comega = 0.275*(1.0 - 1.0/(1.0 + 0.59*radius));
-  ctheta = 0.35 + 0.0226*(radius - 6.785);
+  comega = 0.275*(1.0 - 1.0/(1.0 + 0.59*radius/angstrom));
+  ctheta = 0.35 + 0.0226*(radius/angstrom - 6.785);
 
   //Parse and bcast data
   int me;
@@ -333,6 +344,7 @@ void PairMesoCNT::coeff(int narg, char **arg)
 		    delh_usemi,&delxi_usemi,pot_points);
     read_file(phi_file,phi_data,startzeta_phi,&starth_phi,
 		    delzeta_phi,&delh_phi,pot_points);
+    printf("2D files read\n");
   }
   
   MPI_Bcast(gamma_data,gamma_points,MPI_DOUBLE,0,world);
@@ -346,10 +358,29 @@ void PairMesoCNT::coeff(int narg, char **arg)
     MPI_Bcast(phi_data[i],pot_points,MPI_DOUBLE,0,world);
   }
 
+  if(me == 0) printf("Arrays broadcast\n");
+
   spline_coeff(gamma_data,gamma_coeff,gamma_points);
   spline_coeff(uinf_data,uinf_coeff,pot_points);
+  if(me == 0) printf("1D splines generated\n");
   spline_coeff(usemi_data,usemi_coeff,pot_points);
   spline_coeff(phi_data,phi_coeff,pot_points);
+  if(me == 0) printf("2D splines generated\n");
+
+  if(me == 0){
+  std::ofstream outFile;
+  outFile.open("test.dat");
+  for(int i = 0; i < 2001; i++){
+    for(int j = 0; j < 2001; j++){
+      double x = startzeta_phi[i] + j*delzeta_phi[i];
+      double y = starth_phi + i*delh_phi;
+      double test = spline(x,y,startzeta_phi,starth_phi,delzeta_phi,delh_phi,phi_coeff,pot_points);
+      outFile << x << " " << y << " " << test << std::endl;
+    }
+  }
+  outFile.close();
+  }
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -619,13 +650,13 @@ void PairMesoCNT::spline_coeff(double **data, double ***coeff, int data_size)
 {
   for(int i = 0; i < data_size; i++){
     for(int j = 0; j < data_size-1; j++){
-      if(i == 0){
+      if(j == 0){
         coeff[i][j][0] = data[j][i];
         coeff[i][j][1] = data[j+1][i] - data[j][i];
         coeff[i][j][3] = 0.5*(data[j+2][i] - 2*data[j+1][i] + data[j][i]);
         coeff[i][j][2] = -coeff[i][j][3];
       }
-      else if(i == data_size-2){
+      else if(j == data_size-2){
         coeff[i][j][0] = data[j][i];
         coeff[i][j][1] = 0.5*(data[j+1][i] - data[j-1][i]);
         coeff[i][j][3] = 0.5*(-data[j+1][i] + 2*data[j][i] - data[j-1][i]);
@@ -676,7 +707,7 @@ void PairMesoCNT::read_file(char *file, double *data,
     if(i == 0) *startx = x;
     if(i > 0){
       if(i == 1) *dx = x - xtemp;
-      if(*dx != x - xtemp) ++serror;
+      if((*dx -  x + xtemp) / *dx > SMALL) ++serror;
     }
   }
 
@@ -737,13 +768,13 @@ void PairMesoCNT::read_file(char *file, double **data,
       if(j == 0) startx[i] = x;
       if(j > 0){
         if(j == 1) dx[i] = x - xtemp;
-        if(dx[i] != x - xtemp) ++sxerror;
+        if((dx[i] - x + xtemp)/dx[i] > SMALL) ++sxerror;
       }
     }
     if(i == 0) *starty = y;
     if(i > 0){
       if(i == 1) *dy = y - ytemp;
-      if(*dy != y - ytemp) ++syerror;
+      if((*dy - y + ytemp)/ *dy > SMALL) ++syerror;
     }
   }
 
@@ -778,10 +809,10 @@ void PairMesoCNT::read_file(char *file, double **data,
 
 double PairMesoCNT::uinf(double *param)
 {
-  double h = param[0];
+  double h = param[0] * angstromrec;
   double alpha = param[1];
-  double xi1 = param[2];
-  double xi2 = param[3];
+  double xi1 = param[2] * angstromrec;
+  double xi2 = param[3] * angstromrec;
 
   double sin_alpha = sin(alpha);
   double sin_alphasq = sin_alpha*sin_alpha;
@@ -809,7 +840,7 @@ double PairMesoCNT::uinf(double *param)
 		    gamma_coeff,gamma_points);
     double gamma = 1.0 + (gamma_orth - 1.0)*sin_alphasq;
 
-    return gamma * (phi2 - phi1) / a;
+    return gamma * (phi2 - phi1) * qelectron / a;
   }
 }
 
@@ -817,11 +848,11 @@ double PairMesoCNT::uinf(double *param)
 
 double PairMesoCNT::usemi(double *param)
 {
-  double h = param[0];
+  double h = param[0] * angstromrec;
   double alpha = param[1];
-  double xi1 = param[2];
-  double xi2 = param[3];
-  double etaend = param[4];
+  double xi1 = param[2] * angstromrec;
+  double xi2 = param[3] * angstromrec;
+  double etaend = param[4] * angstromrec;
 
   double sin_alpha = sin(alpha);
   double sin_alphasq = sin_alpha*sin_alpha;
@@ -854,17 +885,17 @@ double PairMesoCNT::usemi(double *param)
 		    gamma_coeff,gamma_points);
   double gamma = 1.0 + (gamma_orth - 1.0)*sin_alphasq;
 
-  return delxi * gamma * sum;
+  return delxi * gamma * sum * qelectron;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void PairMesoCNT::finf(double *param, double **f)
 {
-  double h = param[0];
+  double h = param[0] * angstromrec;
   double alpha = param[1];
-  double xi1 = param[2];
-  double xi2 = param[3];
+  double xi1 = param[2] * angstromrec;
+  double xi2 = param[3] * angstromrec;
 
   double sin_alpha = sin(alpha);
   double sin_alphasq = sin_alpha*sin_alpha;
@@ -927,12 +958,12 @@ void PairMesoCNT::finf(double *param, double **f)
     double cx = h * gamma * sin_alpharecsq * diff_dzeta_phi;
     double cy = gamma * cot_alpha * diff_dzeta_phi;
 
-    f[0][0] = lrec * (xi2*dh_u - cx);
-    f[1][0] = lrec * (-xi1*dh_u + cx);
-    f[0][1] = lrec * (dalpha_u - xi2*cy);
-    f[1][1] = lrec * (-dalpha_u + xi2*cy);
-    f[0][2] = gamma * dzeta_phi1;
-    f[1][2] = -gamma * dzeta_phi2;
+    f[0][0] = lrec * (xi2*dh_u - cx) * forceunit;
+    f[1][0] = lrec * (-xi1*dh_u + cx) * forceunit;
+    f[0][1] = lrec * (dalpha_u - xi2*cy) * forceunit;
+    f[1][1] = lrec * (-dalpha_u + xi2*cy) * forceunit;
+    f[0][2] = gamma * dzeta_phi1 * forceunit;
+    f[1][2] = -gamma * dzeta_phi2 * forceunit;
   }
 }
 
@@ -940,11 +971,11 @@ void PairMesoCNT::finf(double *param, double **f)
 
 void PairMesoCNT::fsemi(double *param, double **f)
 {
-  double h = param[0];
+  double h = param[0] * angstrom;
   double alpha = param[1];
-  double xi1 = param[2];
-  double xi2 = param[3];
-  double etaend = param[4];
+  double xi1 = param[2] * angstrom;
+  double xi2 = param[3] * angstrom;
+  double etaend = param[4] * angstrom;
 
   double sin_alpha = sin(alpha);
   double sin_alphasq = sin_alpha*sin_alpha;
@@ -1027,12 +1058,12 @@ void PairMesoCNT::fsemi(double *param, double **f)
   double cz2 = a1sq*jh2 + cos_alpha*jxi1;
 
   double lrec = 1.0 / (xi2 - xi1);
-  f[0][0] = lrec * (xi2*dh_ubar - cx);
-  f[1][0] = lrec * (cx - xi1*dh_ubar);
-  f[0][1] = lrec * (dalpha_ubar - xi2*cy);
-  f[1][1] = lrec * (xi1*cy - dalpha_ubar);
-  f[0][2] = lrec * (cz2 + ubar - xi2*cz1);
-  f[1][2] = lrec * (xi1*cz1 - cz2 - ubar);
+  f[0][0] = lrec * (xi2*dh_ubar - cx) * forceunit;
+  f[1][0] = lrec * (cx - xi1*dh_ubar) * forceunit;
+  f[0][1] = lrec * (dalpha_ubar - xi2*cy) * forceunit;
+  f[1][1] = lrec * (xi1*cy - dalpha_ubar) * forceunit;
+  f[0][2] = lrec * (cz2 + ubar - xi2*cz1) * forceunit;
+  f[1][2] = lrec * (xi1*cz1 - cz2 - ubar) * forceunit;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MESOCNT/pair_mesocnt.h b/src/MESOCNT/pair_mesocnt.h
index 474506c00f..7aeb660efd 100644
--- a/src/MESOCNT/pair_mesocnt.h
+++ b/src/MESOCNT/pair_mesocnt.h
@@ -23,6 +23,7 @@ class PairMesoCNT : public Pair {
  
  protected:
   int n, gamma_points, pot_points;
+  double angstrom, angstromrec, qelectron, qelectronrec, forceunit;
   double sigma, epsilon, n_sigma, radius, radiussq, rc, rc0, comega, ctheta;
   double start_gamma, start_uinf, startxi_usemi, starth_phi;
   double del_gamma, del_uinf, delxi_usemi, delh_phi;

From cd55697dfe0e23ef57f21cd8db5bc4d5d266a594 Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Wed, 15 May 2019 12:21:44 +0100
Subject: [PATCH 009/443] splines should work now

---
 src/MESOCNT/pair_mesocnt.cpp | 162 ++++++++++++++++++++---------------
 1 file changed, 92 insertions(+), 70 deletions(-)

diff --git a/src/MESOCNT/pair_mesocnt.cpp b/src/MESOCNT/pair_mesocnt.cpp
index 9ba5b6bc77..610fdc5f22 100644
--- a/src/MESOCNT/pair_mesocnt.cpp
+++ b/src/MESOCNT/pair_mesocnt.cpp
@@ -370,11 +370,11 @@ void PairMesoCNT::coeff(int narg, char **arg)
   if(me == 0){
   std::ofstream outFile;
   outFile.open("test.dat");
-  for(int i = 0; i < 2001; i++){
-    for(int j = 0; j < 2001; j++){
-      double x = startzeta_phi[i] + j*delzeta_phi[i];
-      double y = starth_phi + i*delh_phi;
-      double test = spline(x,y,startzeta_phi,starth_phi,delzeta_phi,delh_phi,phi_coeff,pot_points);
+  for(int i = 0; i < 1001; i++){
+    for(int j = 0; j < 1001; j++){
+      double x = starth_usemi[i] + j*delh_usemi[i];
+      double y = startxi_usemi + i*delxi_usemi;
+      double test = spline(x,y,starth_usemi,startxi_usemi,delh_usemi,delxi_usemi,usemi_coeff,pot_points);
       outFile << x << " " << y << " " << test << std::endl;
     }
   }
@@ -390,18 +390,22 @@ double PairMesoCNT::spline(double x, double xstart, double dx,
 {
   int i = floor((x - xstart)/dx); 
   if(i < 0){
+    if(i < -1){
+      // warn if argument below spline range
+      char str[128];
+      sprintf(str,"Argument below spline interval; x: %f; x0: %f", x, xstart);
+      error->warning(FLERR,str);
+    }
     i = 0;
-    // warn if argument below spline range
-    char str[128];
-    sprintf(str,"Argument below spline interval");
-    error->warning(FLERR,str);
   }
   else if(i > coeff_size-1){ 
-    i = coeff_size-1;
-    // warn if argument above spline range
-    char str[128];
-    sprintf(str,"Argument above spline interval");
-    error->warning(FLERR,str);
+    if(i > coeff_size){
+      // warn if argument above spline range
+      char str[128];
+      sprintf(str,"Argument above spline interval");
+      error->warning(FLERR,str);
+    }
+    i = coeff_size - 1;
   }
   
   double xlo = xstart + i*dx;
@@ -418,19 +422,23 @@ double PairMesoCNT::spline(double x, double y, double *xstart, double ystart,
 {
   int i = floor((y - ystart)/dy);
   if(i < 0){
+    if(i < -1){
+      // warn if argument below spline range
+      char str[128];
+      sprintf(str,"Argument below spline interval");
+      error->warning(FLERR,str);
+    }
     i = 0;
-    // warn if argument below spline range
-    char str[128];
-    sprintf(str,"Argument below spline interval");
-    error->warning(FLERR,str);
-  }
-  else if(i > coeff_size-1){ 
-    i = coeff_size-1;
-    // warn if argument above spline range
-    char str[128];
-    sprintf(str,"Argument above spline interval");
-    error->warning(FLERR,str);
   }
+  else if(i > coeff_size-2){ 
+    if(i > coeff_size-1){
+      // warn if argument above spline range
+      char str[128];
+      sprintf(str,"Argument above spline interval");
+      error->warning(FLERR,str);
+    }
+    i = coeff_size - 2;
+  } 
   
   double ylo = ystart + i*dy;
   double ybar = (y - ylo)/dy;
@@ -440,13 +448,13 @@ double PairMesoCNT::spline(double x, double y, double *xstart, double ystart,
   double a0, a1, a2, a3;
   double p0, p1, p2, p3;
   
-  p1 = spline(x,xstart[0],dx[0],coeff[0],coeff_size);
-  p2 = spline(x,xstart[1],dx[1],coeff[1],coeff_size);
+  p1 = spline(x,xstart[i],dx[i],coeff[i],coeff_size);
+  p2 = spline(x,xstart[i+1],dx[i+1],coeff[i+1],coeff_size);
   
   a0 = p1;
 
   if(i == 0){
-    p3 = spline(x,xstart[2],dx[2],coeff[2],coeff_size);
+    p3 = spline(x,xstart[i+2],dx[i+2],coeff[i+2],coeff_size);
 
     a1 = p2 - p1;
     a3 = 0.5*(p3 - 2*p2 + p1);
@@ -458,10 +466,12 @@ double PairMesoCNT::spline(double x, double y, double *xstart, double ystart,
     a1 = 0.5*(p2 - p0);
     a3 = 0.5*(p2 - 2*p1 + p0);
     a2 = -2*a3;
+    printf("p: %f %f %f \n",p0,p1,p2);
+    printf("x0: %f dx: %f \n",xstart[i+1],dx[i+1]);
   }
   else{
     p0 = spline(x,xstart[i-1],dx[i-1],coeff[i-1],coeff_size);
-    p3 = spline(x,xstart[2],dx[2],coeff[2],coeff_size);
+    p3 = spline(x,xstart[i+2],dx[i+2],coeff[i+2],coeff_size);
 
     a1 = 0.5*(p2 - p0);
     a2 = 0.5*(-p3 + 4*p2 - 5*p1 + 2*p0);
@@ -478,19 +488,23 @@ double PairMesoCNT::dspline(double x, double xstart, double dx,
 {
   int i = floor((x - xstart)/dx); 
   if(i < 0){
+    if(i < -1){
+      // warn if argument below spline range
+      char str[128];
+      sprintf(str,"Argument below spline interval");
+      error->warning(FLERR,str);
+    }
     i = 0;
-    // warn if argument below spline range
-    char str[128];
-    sprintf(str,"Argument below spline interval");
-    error->warning(FLERR,str);
   }
   else if(i > coeff_size-1){ 
-    i = coeff_size-1;
-    // warn if argument above spline range
-    char str[128];
-    sprintf(str,"Argument above spline interval");
-    error->warning(FLERR,str);
-  }
+    if(i > coeff_size){
+      // warn if argument above spline range
+      char str[128];
+      sprintf(str,"Argument above spline interval");
+      error->warning(FLERR,str);
+    }
+    i = coeff_size - 1;
+  }  
  
   double xlo = xstart + i*dx;
   double xbar = (x - xlo)/dx;
@@ -505,19 +519,23 @@ double PairMesoCNT::dxspline(double x, double y, double *xstart, double ystart,
 {
   int i = floor((y - ystart)/dy);
   if(i < 0){
+    if(i < -1){
+      // warn if argument below spline range
+      char str[128];
+      sprintf(str,"Argument below spline interval");
+      error->warning(FLERR,str);
+    }
     i = 0;
-    // warn if argument below spline range
-    char str[128];
-    sprintf(str,"Argument below spline interval");
-    error->warning(FLERR,str);
-  }
-  else if(i > coeff_size-1){ 
-    i = coeff_size-1;
-    // warn if argument above spline range
-    char str[128];
-    sprintf(str,"Argument above spline interval");
-    error->warning(FLERR,str);
   }
+  else if(i > coeff_size-2){ 
+    if(i > coeff_size-1){
+      // warn if argument above spline range
+      char str[128];
+      sprintf(str,"Argument above spline interval");
+      error->warning(FLERR,str);
+    }
+    i = coeff_size - 2;
+  } 
   
   double ylo = ystart + i*dy;
   double ybar = (y - ylo)/dy;
@@ -527,13 +545,13 @@ double PairMesoCNT::dxspline(double x, double y, double *xstart, double ystart,
   double a0, a1, a2, a3;
   double p0, p1, p2, p3;
   
-  p1 = dspline(x,xstart[0],dx[0],coeff[0],coeff_size);
-  p2 = dspline(x,xstart[1],dx[1],coeff[1],coeff_size);
+  p1 = dspline(x,xstart[i],dx[i],coeff[i],coeff_size);
+  p2 = dspline(x,xstart[i+1],dx[i+1],coeff[i+1],coeff_size);
   
   a0 = p1;
 
   if(i == 0){
-    p3 = dspline(x,xstart[2],dx[2],coeff[2],coeff_size);
+    p3 = dspline(x,xstart[i+2],dx[i+2],coeff[i+2],coeff_size);
 
     a1 = p2 - p1;
     a3 = 0.5*(p3 - 2*p2 + p1);
@@ -548,7 +566,7 @@ double PairMesoCNT::dxspline(double x, double y, double *xstart, double ystart,
   }
   else{
     p0 = dspline(x,xstart[i-1],dx[i-1],coeff[i-1],coeff_size);
-    p3 = dspline(x,xstart[2],dx[2],coeff[2],coeff_size);
+    p3 = dspline(x,xstart[i+2],dx[i+2],coeff[i+2],coeff_size);
 
     a1 = 0.5*(p2 - p0);
     a2 = 0.5*(-p3 + 4*p2 - 5*p1 + 2*p0);
@@ -565,20 +583,24 @@ double PairMesoCNT::dyspline(double x, double y, double *xstart, double ystart,
 {
   int i = floor((y - ystart)/dy);
   if(i < 0){
+    if(i < -1){
+      // warn if argument below spline range
+      char str[128];
+      sprintf(str,"Argument below spline interval");
+      error->warning(FLERR,str);
+    }
     i = 0;
-    // warn if argument below spline range
-    char str[128];
-    sprintf(str,"Argument below spline interval");
-    error->warning(FLERR,str);
   }
-  else if(i > coeff_size-1){ 
-    i = coeff_size-1;
-    // warn if argument above spline range
-    char str[128];
-    sprintf(str,"Argument above spline interval");
-    error->warning(FLERR,str);
-  }
-  
+  else if(i > coeff_size-2){ 
+    if(i > coeff_size-1){
+      // warn if argument above spline range
+      char str[128];
+      sprintf(str,"Argument above spline interval");
+      error->warning(FLERR,str);
+    }
+    i = coeff_size - 2;
+  } 
+ 
   double ylo = ystart + i*dy;
   double ybar = (y - ylo)/dy;
 
@@ -587,13 +609,13 @@ double PairMesoCNT::dyspline(double x, double y, double *xstart, double ystart,
   double a0, a1, a2, a3;
   double p0, p1, p2, p3;
   
-  p1 = spline(x,xstart[0],dx[0],coeff[0],coeff_size);
-  p2 = spline(x,xstart[1],dx[1],coeff[1],coeff_size);
+  p1 = spline(x,xstart[i],dx[i],coeff[i],coeff_size);
+  p2 = spline(x,xstart[i+1],dx[i+1],coeff[i+1],coeff_size);
   
   a0 = p1;
 
   if(i == 0){
-    p3 = spline(x,xstart[2],dx[2],coeff[2],coeff_size);
+    p3 = spline(x,xstart[i+2],dx[i+2],coeff[i+2],coeff_size);
 
     a1 = p2 - p1;
     a3 = 0.5*(p3 - 2*p2 + p1);
@@ -608,7 +630,7 @@ double PairMesoCNT::dyspline(double x, double y, double *xstart, double ystart,
   }
   else{
     p0 = spline(x,xstart[i-1],dx[i-1],coeff[i-1],coeff_size);
-    p3 = spline(x,xstart[2],dx[2],coeff[2],coeff_size);
+    p3 = spline(x,xstart[i+2],dx[i+2],coeff[i+2],coeff_size);
 
     a1 = 0.5*(p2 - p0);
     a2 = 0.5*(-p3 + 4*p2 - 5*p1 + 2*p0);

From ea43f7d451e6f9aaad92b7f829dfc2c842e879af Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Wed, 15 May 2019 19:52:32 +0100
Subject: [PATCH 010/443] compute runs without crash, produces nans

---
 src/MESOCNT/pair_mesocnt.cpp | 97 ++++++++++++++++++------------------
 src/MESOCNT/pair_mesocnt.h   |  1 +
 2 files changed, 49 insertions(+), 49 deletions(-)

diff --git a/src/MESOCNT/pair_mesocnt.cpp b/src/MESOCNT/pair_mesocnt.cpp
index 610fdc5f22..80450ac851 100644
--- a/src/MESOCNT/pair_mesocnt.cpp
+++ b/src/MESOCNT/pair_mesocnt.cpp
@@ -40,6 +40,9 @@ PairMesoCNT::PairMesoCNT(LAMMPS *lmp) : Pair(lmp)
 PairMesoCNT::~PairMesoCNT()
 {
   if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
     memory->destroy(gamma_data);
     memory->destroy(uinf_data);
     memory->destroy(starth_usemi);
@@ -79,7 +82,7 @@ void PairMesoCNT::compute(int eflag, int vflag)
   int *mol = atom->molecule;
   int nbondlist = neighbor->nbondlist;
   int nlocal = atom->nlocal;
-  
+ 
   inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
@@ -87,8 +90,6 @@ void PairMesoCNT::compute(int eflag, int vflag)
 
   memory->create(p1,3,"pair:p1");
   memory->create(p2,3,"pair:p2");
-  memory->create(q1,3,"pair:q1");
-  memory->create(q2,3,"pair:q2");
   memory->create(param,6,"pair:param");
   memory->create(flocal,2,3,"pair:flocal");
   memory->create(basis,3,3,"pair:basis");
@@ -106,6 +107,8 @@ void PairMesoCNT::compute(int eflag, int vflag)
     j2list = firstneigh[i2];
     j1num = numneigh[i1];
     j2num = numneigh[i2];
+
+    if(j1num + j2num == 0) continue;
     
     memory->create(redlist,j1num+j2num,"pair:redlist");
     numred = 0;
@@ -123,7 +126,7 @@ void PairMesoCNT::compute(int eflag, int vflag)
       }
       redlist[numred++] = j2list[jj2];
     }
-    
+
     // insertion sort according to atom-id
     
     for(int mm = 1; mm < numred; mm++){
@@ -144,7 +147,7 @@ void PairMesoCNT::compute(int eflag, int vflag)
     int cid = 0;
     int cnum = 0;
     memory->create(chain,numred,numred,"pair:chain");
-    memory->create(nchain,numred,"pair:numred");
+    memory->create(nchain,numred,"pair:nchain");
     for(jj = 0; jj < numred-1; jj++){
       int j = redlist[jj];
       chain[cid][cnum++] = j;
@@ -244,11 +247,10 @@ void PairMesoCNT::compute(int eflag, int vflag)
 
   memory->destroy(p1);
   memory->destroy(p2);
-  memory->destroy(q1);
-  memory->destroy(q2);
   memory->destroy(param);
   memory->destroy(flocal);
   memory->destroy(basis);
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -263,7 +265,7 @@ void PairMesoCNT::init_style()
 
 double PairMesoCNT::init_one(int i, int j)
 {
-  return 0;
+  return cutoff;
 }
 
 /* ----------------------------------------------------------------------
@@ -273,7 +275,15 @@ double PairMesoCNT::init_one(int i, int j)
 void PairMesoCNT::allocate()
 {
   allocated = 1;
-  
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+ 
   memory->create(gamma_data,gamma_points,"pair:gamma_data");
   memory->create(uinf_data,pot_points,"pair:uinf_data");
   memory->create(starth_usemi,pot_points,"pair:starth_usemi");
@@ -339,12 +349,10 @@ void PairMesoCNT::coeff(int narg, char **arg)
   if (me == 0) { 
     read_file(gamma_file,gamma_data,&start_gamma,&del_gamma,gamma_points);
     read_file(uinf_file,uinf_data,&start_uinf,&del_uinf,pot_points);
-    printf("1D files read\n");
     read_file(usemi_file,usemi_data,starth_usemi,&startxi_usemi,
 		    delh_usemi,&delxi_usemi,pot_points);
     read_file(phi_file,phi_data,startzeta_phi,&starth_phi,
 		    delzeta_phi,&delh_phi,pot_points);
-    printf("2D files read\n");
   }
   
   MPI_Bcast(gamma_data,gamma_points,MPI_DOUBLE,0,world);
@@ -358,29 +366,22 @@ void PairMesoCNT::coeff(int narg, char **arg)
     MPI_Bcast(phi_data[i],pot_points,MPI_DOUBLE,0,world);
   }
 
-  if(me == 0) printf("Arrays broadcast\n");
-
   spline_coeff(gamma_data,gamma_coeff,gamma_points);
   spline_coeff(uinf_data,uinf_coeff,pot_points);
-  if(me == 0) printf("1D splines generated\n");
   spline_coeff(usemi_data,usemi_coeff,pot_points);
   spline_coeff(phi_data,phi_coeff,pot_points);
-  if(me == 0) printf("2D splines generated\n");
 
-  if(me == 0){
-  std::ofstream outFile;
-  outFile.open("test.dat");
-  for(int i = 0; i < 1001; i++){
-    for(int j = 0; j < 1001; j++){
-      double x = starth_usemi[i] + j*delh_usemi[i];
-      double y = startxi_usemi + i*delxi_usemi;
-      double test = spline(x,y,starth_usemi,startxi_usemi,delh_usemi,delxi_usemi,usemi_coeff,pot_points);
-      outFile << x << " " << y << " " << test << std::endl;
+  int n = atom->ntypes;
+
+  cutoff = rc + 2*radius;
+  double cutoffsq = cutoff * cutoff;
+
+  for (int i = 1; i <= n; i++){
+    for (int j = i; j <= n; j++){
+      setflag[i][j] = 1;
+      cutsq[i][j] = cutoffsq;
     }
   }
-  outFile.close();
-  }
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -393,8 +394,8 @@ double PairMesoCNT::spline(double x, double xstart, double dx,
     if(i < -1){
       // warn if argument below spline range
       char str[128];
-      sprintf(str,"Argument below spline interval; x: %f; x0: %f", x, xstart);
-      error->warning(FLERR,str);
+      //sprintf(str,"Argument below spline interval; x: %f; x0: %f", x, xstart);
+      //error->warning(FLERR,str);
     }
     i = 0;
   }
@@ -402,8 +403,8 @@ double PairMesoCNT::spline(double x, double xstart, double dx,
     if(i > coeff_size){
       // warn if argument above spline range
       char str[128];
-      sprintf(str,"Argument above spline interval");
-      error->warning(FLERR,str);
+      //sprintf(str,"Argument above spline interval");
+      //error->warning(FLERR,str);
     }
     i = coeff_size - 1;
   }
@@ -425,8 +426,8 @@ double PairMesoCNT::spline(double x, double y, double *xstart, double ystart,
     if(i < -1){
       // warn if argument below spline range
       char str[128];
-      sprintf(str,"Argument below spline interval");
-      error->warning(FLERR,str);
+      //sprintf(str,"Argument below spline interval");
+      //error->warning(FLERR,str);
     }
     i = 0;
   }
@@ -434,8 +435,8 @@ double PairMesoCNT::spline(double x, double y, double *xstart, double ystart,
     if(i > coeff_size-1){
       // warn if argument above spline range
       char str[128];
-      sprintf(str,"Argument above spline interval");
-      error->warning(FLERR,str);
+      //sprintf(str,"Argument above spline interval");
+      //error->warning(FLERR,str);
     }
     i = coeff_size - 2;
   } 
@@ -466,8 +467,6 @@ double PairMesoCNT::spline(double x, double y, double *xstart, double ystart,
     a1 = 0.5*(p2 - p0);
     a3 = 0.5*(p2 - 2*p1 + p0);
     a2 = -2*a3;
-    printf("p: %f %f %f \n",p0,p1,p2);
-    printf("x0: %f dx: %f \n",xstart[i+1],dx[i+1]);
   }
   else{
     p0 = spline(x,xstart[i-1],dx[i-1],coeff[i-1],coeff_size);
@@ -491,8 +490,8 @@ double PairMesoCNT::dspline(double x, double xstart, double dx,
     if(i < -1){
       // warn if argument below spline range
       char str[128];
-      sprintf(str,"Argument below spline interval");
-      error->warning(FLERR,str);
+      //sprintf(str,"Argument below spline interval");
+      //error->warning(FLERR,str);
     }
     i = 0;
   }
@@ -500,8 +499,8 @@ double PairMesoCNT::dspline(double x, double xstart, double dx,
     if(i > coeff_size){
       // warn if argument above spline range
       char str[128];
-      sprintf(str,"Argument above spline interval");
-      error->warning(FLERR,str);
+      //sprintf(str,"Argument above spline interval");
+      //error->warning(FLERR,str);
     }
     i = coeff_size - 1;
   }  
@@ -522,8 +521,8 @@ double PairMesoCNT::dxspline(double x, double y, double *xstart, double ystart,
     if(i < -1){
       // warn if argument below spline range
       char str[128];
-      sprintf(str,"Argument below spline interval");
-      error->warning(FLERR,str);
+      //sprintf(str,"Argument below spline interval");
+      //error->warning(FLERR,str);
     }
     i = 0;
   }
@@ -531,8 +530,8 @@ double PairMesoCNT::dxspline(double x, double y, double *xstart, double ystart,
     if(i > coeff_size-1){
       // warn if argument above spline range
       char str[128];
-      sprintf(str,"Argument above spline interval");
-      error->warning(FLERR,str);
+      //sprintf(str,"Argument above spline interval");
+      //error->warning(FLERR,str);
     }
     i = coeff_size - 2;
   } 
@@ -586,8 +585,8 @@ double PairMesoCNT::dyspline(double x, double y, double *xstart, double ystart,
     if(i < -1){
       // warn if argument below spline range
       char str[128];
-      sprintf(str,"Argument below spline interval");
-      error->warning(FLERR,str);
+      //sprintf(str,"Argument below spline interval");
+      //error->warning(FLERR,str);
     }
     i = 0;
   }
@@ -595,8 +594,8 @@ double PairMesoCNT::dyspline(double x, double y, double *xstart, double ystart,
     if(i > coeff_size-1){
       // warn if argument above spline range
       char str[128];
-      sprintf(str,"Argument above spline interval");
-      error->warning(FLERR,str);
+      //sprintf(str,"Argument above spline interval");
+      //error->warning(FLERR,str);
     }
     i = coeff_size - 2;
   } 
diff --git a/src/MESOCNT/pair_mesocnt.h b/src/MESOCNT/pair_mesocnt.h
index 7aeb660efd..f8d2cf9264 100644
--- a/src/MESOCNT/pair_mesocnt.h
+++ b/src/MESOCNT/pair_mesocnt.h
@@ -23,6 +23,7 @@ class PairMesoCNT : public Pair {
  
  protected:
   int n, gamma_points, pot_points;
+  double cutoff;
   double angstrom, angstromrec, qelectron, qelectronrec, forceunit;
   double sigma, epsilon, n_sigma, radius, radiussq, rc, rc0, comega, ctheta;
   double start_gamma, start_uinf, startxi_usemi, starth_phi;

From 474c92e59adf8383f8f715b8dc92dc6d0da7d6d3 Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Wed, 15 May 2019 20:43:32 +0100
Subject: [PATCH 011/443] Fixed nan issues in compute

---
 src/MESOCNT/pair_mesocnt.cpp | 21 ++++++++++++++++++++-
 1 file changed, 20 insertions(+), 1 deletion(-)

diff --git a/src/MESOCNT/pair_mesocnt.cpp b/src/MESOCNT/pair_mesocnt.cpp
index 80450ac851..91c6771432 100644
--- a/src/MESOCNT/pair_mesocnt.cpp
+++ b/src/MESOCNT/pair_mesocnt.cpp
@@ -184,12 +184,19 @@ void PairMesoCNT::compute(int eflag, int vflag)
     double w,sumwreq,sumw;
     
     for(int i = 0; i < cid; i++){
+      if(nchain[i] < 2) continue;
+
       zero3(p1);
       zero3(p2);
       sumw = 0;
       for(int j = 0; j < nchain[i]-1; j++){
 	q1 = x[chain[i][j]];
 	q2 = x[chain[i][j+1]];
+        printf("Vectors q:\n");
+        printf("%e %e %e\n",q1[0],q1[1],q1[2]);
+        printf("%e %e %e\n",q2[0],q2[1],q2[2]);
+        fflush(stdout);
+
         w = weight(r1,r2,q1,q2);
 	sumw += w;
 	for(int ax = 0; ax < 3; ax++){
@@ -197,10 +204,17 @@ void PairMesoCNT::compute(int eflag, int vflag)
 	  p2[ax] += w * q2[ax];
 	}
       }
+      
+      if(sumw == 0) continue;
       sumwreq = 1 / sumw;
       scale3(sumwreq,p1);
       scale3(sumwreq,p2);
 
+      printf("Vectors p:\n");
+      printf("%e %e %e\n",p1[0],p1[1],p1[2]);
+      printf("%e %e %e\n",p2[0],p2[1],p2[2]);
+      fflush(stdout);
+
       if(end[i] == 1){
         geom(r1,r2,p1,p2,param,basis);
 	fsemi(param,flocal);
@@ -237,6 +251,11 @@ void PairMesoCNT::compute(int eflag, int vflag)
       f[i2][2] += flocal[1][0]*basis[2][0]
 	      + flocal[1][1]*basis[2][1]
 	      + flocal[1][2]*basis[2][2];
+
+      printf("Forces:\n");
+      printf("%e %e %e\n",f[i1][0],f[i1][1],f[i1][2]);
+      printf("%e %e %e\n",f[i2][0],f[i2][1],f[i2][2]);
+      fflush(stdout);
     }
 
     memory->destroy(redlist);
@@ -394,7 +413,7 @@ double PairMesoCNT::spline(double x, double xstart, double dx,
     if(i < -1){
       // warn if argument below spline range
       char str[128];
-      //sprintf(str,"Argument below spline interval; x: %f; x0: %f", x, xstart);
+      //sprintf(str,"Argument below spline interval; x: %e; x0: %e", x, xstart);
       //error->warning(FLERR,str);
     }
     i = 0;

From 651b3d788a72a8078a44559e76d0152b0c1c58a5 Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Fri, 24 May 2019 20:21:10 +0100
Subject: [PATCH 012/443] Fixed unit errors and most major bugs

---
 src/MESOCNT/pair_mesocnt.cpp | 193 ++++++++++++++++++++++++-----------
 src/MESOCNT/pair_mesocnt.h   |   2 +
 2 files changed, 138 insertions(+), 57 deletions(-)

diff --git a/src/MESOCNT/pair_mesocnt.cpp b/src/MESOCNT/pair_mesocnt.cpp
index 91c6771432..ec5d2d7f75 100644
--- a/src/MESOCNT/pair_mesocnt.cpp
+++ b/src/MESOCNT/pair_mesocnt.cpp
@@ -57,6 +57,12 @@ PairMesoCNT::~PairMesoCNT()
     
     memory->destroy(usemi_coeff);
     memory->destroy(phi_coeff);
+  
+    memory->destroy(p1);
+    memory->destroy(p2);
+    memory->destroy(param);
+    memory->destroy(flocal);
+    memory->destroy(basis);
   }
 }
 
@@ -64,9 +70,14 @@ PairMesoCNT::~PairMesoCNT()
 
 void PairMesoCNT::compute(int eflag, int vflag)
 {
+  /*
+  int rank;
+  MPI_Comm_rank(MPI_COMM_WORLD,&rank);
+  */
+
   int inum,i1,i2,jj,jj1,jj2,j1num,j2num,numred,inflag,n;
   double evdwl;
-  double *r1,*r2,*p1,*p2,*q1,*q2,*param,**flocal,**basis;
+  double *r1,*r2,*q1,*q2;
 
   int *ilist,*j1list,*j2list,*numneigh,**firstneigh;
   int *redlist,*nchain,*end;
@@ -88,19 +99,13 @@ void PairMesoCNT::compute(int eflag, int vflag)
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
-  memory->create(p1,3,"pair:p1");
-  memory->create(p2,3,"pair:p2");
-  memory->create(param,6,"pair:param");
-  memory->create(flocal,2,3,"pair:flocal");
-  memory->create(basis,3,3,"pair:basis");
-
   for(n = 0; n < nbondlist; n++){
     i1 = bondlist[n][0];
     i2 = bondlist[n][1];
     
     r1 = x[i1];
     r2 = x[i2];
-
+    
     // reduce neighbors to common list
     
     j1list = firstneigh[i1];
@@ -192,10 +197,18 @@ void PairMesoCNT::compute(int eflag, int vflag)
       for(int j = 0; j < nchain[i]-1; j++){
 	q1 = x[chain[i][j]];
 	q2 = x[chain[i][j+1]];
-        printf("Vectors q:\n");
+        
+        /*
+	if(rank == 1){
+        printf("Vectors r:\n");
+        printf("%e %e %e\n",r1[0],r1[1],r1[2]);
+        printf("%e %e %e\n",r2[0],r2[1],r2[2]);
+	printf("Vectors q:\n");
         printf("%e %e %e\n",q1[0],q1[1],q1[2]);
         printf("%e %e %e\n",q2[0],q2[1],q2[2]);
         fflush(stdout);
+	}
+	*/
 
         w = weight(r1,r2,q1,q2);
 	sumw += w;
@@ -210,21 +223,30 @@ void PairMesoCNT::compute(int eflag, int vflag)
       scale3(sumwreq,p1);
       scale3(sumwreq,p2);
 
+      /*
+      if(rank == 1){
+      printf("Weight sum:\n");
+      printf("%e\n",sumw);
       printf("Vectors p:\n");
       printf("%e %e %e\n",p1[0],p1[1],p1[2]);
       printf("%e %e %e\n",p2[0],p2[1],p2[2]);
       fflush(stdout);
+      }
+      */
 
       if(end[i] == 1){
         geom(r1,r2,p1,p2,param,basis);
+	if(param[0] > cutoff) continue;
 	fsemi(param,flocal);
       }
       else if(end[i] == 2){
 	geom(r1,r2,p2,p1,param,basis);
+	if(param[0] > cutoff) continue;
 	fsemi(param,flocal);
       }
       else{
         geom(r1,r2,p2,p1,param,basis);
+	if(param[0] > cutoff) continue;
 	finf(param,flocal);
       }
 
@@ -233,43 +255,61 @@ void PairMesoCNT::compute(int eflag, int vflag)
         else evdwl = usemi(param);
       }
 
-      f[i1][0] += flocal[0][0]*basis[0][0] 
-	      + flocal[0][1]*basis[0][1] 
-	      + flocal[0][2]*basis[0][2];
-      f[i1][1] += flocal[0][0]*basis[1][0]
+      double f1x,f1y,f1z,f2x,f2y,f2z;
+
+      f1x = flocal[0][0]*basis[0][0] 
+	      + flocal[0][1]*basis[1][0] 
+	      + flocal[0][2]*basis[2][0];
+      f1y = flocal[0][0]*basis[0][1]
 	      + flocal[0][1]*basis[1][1]
-	      + flocal[0][2]*basis[1][2];
-      f[i1][2] += flocal[0][0]*basis[2][0]
-	      + flocal[0][1]*basis[2][1]
+	      + flocal[0][2]*basis[2][1];
+      f1z = flocal[0][0]*basis[0][2]
+	      + flocal[0][1]*basis[1][2]
 	      + flocal[0][2]*basis[2][2];
-      f[i2][0] += flocal[1][0]*basis[0][0] 
-	      + flocal[1][1]*basis[0][1] 
-	      + flocal[1][2]*basis[0][2];
-      f[i2][1] += flocal[1][0]*basis[1][0]
+      f2x = flocal[1][0]*basis[0][0] 
+	      + flocal[1][1]*basis[1][0] 
+	      + flocal[1][2]*basis[2][0];
+      f2y = flocal[1][0]*basis[0][1]
 	      + flocal[1][1]*basis[1][1]
-	      + flocal[1][2]*basis[1][2];
-      f[i2][2] += flocal[1][0]*basis[2][0]
-	      + flocal[1][1]*basis[2][1]
+	      + flocal[1][2]*basis[2][1];
+      f2z = flocal[1][0]*basis[0][2]
+	      + flocal[1][1]*basis[1][2]
 	      + flocal[1][2]*basis[2][2];
 
+      f[i1][0] = flocal[0][0]*basis[0][0] 
+	      + flocal[0][1]*basis[1][0] 
+	      + flocal[0][2]*basis[2][0];
+      f[i1][1] = flocal[0][0]*basis[0][1]
+	      + flocal[0][1]*basis[1][1]
+	      + flocal[0][2]*basis[2][1];
+      f[i1][2] = flocal[0][0]*basis[0][2]
+	      + flocal[0][1]*basis[1][2]
+	      + flocal[0][2]*basis[2][2];
+      f[i2][0] = flocal[1][0]*basis[0][0] 
+	      + flocal[1][1]*basis[1][0] 
+	      + flocal[1][2]*basis[2][0];
+      f[i2][1] = flocal[1][0]*basis[0][1]
+	      + flocal[1][1]*basis[1][1]
+	      + flocal[1][2]*basis[2][1];
+      f[i2][2] = flocal[1][0]*basis[0][2]
+	      + flocal[1][1]*basis[1][2]
+	      + flocal[1][2]*basis[2][2];
+    
+      /* 
       printf("Forces:\n");
-      printf("%e %e %e\n",f[i1][0],f[i1][1],f[i1][2]);
-      printf("%e %e %e\n",f[i2][0],f[i2][1],f[i2][2]);
+      printf("%e %e %e\n",f1x,f1y,f1z);
+      printf("%e %e %e\n",f2x,f2y,f2z);
+      printf("Parameters:\n");
+      printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
       fflush(stdout);
+      */
     }
 
     memory->destroy(redlist);
     memory->destroy(chain);
     memory->destroy(nchain);
     memory->destroy(end);
-  }
-
-  memory->destroy(p1);
-  memory->destroy(p2);
-  memory->destroy(param);
-  memory->destroy(flocal);
-  memory->destroy(basis);
-
+  } 
 }
 
 /* ---------------------------------------------------------------------- */
@@ -317,6 +357,12 @@ void PairMesoCNT::allocate()
   
   memory->create(usemi_coeff,pot_points,pot_points,4,"pair:usemi_coeff");
   memory->create(phi_coeff,pot_points,pot_points,4,"pair:phi_coeff");
+
+  memory->create(p1,3,"pair:p1");
+  memory->create(p2,3,"pair:p2");
+  memory->create(param,6,"pair:param");
+  memory->create(flocal,2,3,"pair:flocal");
+  memory->create(basis,3,3,"pair:basis");
 }
 
 /* ----------------------------------------------------------------------
@@ -374,6 +420,15 @@ void PairMesoCNT::coeff(int narg, char **arg)
 		    delzeta_phi,&delh_phi,pot_points);
   }
   
+  MPI_Bcast(&start_gamma,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&del_gamma,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&start_uinf,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&del_uinf,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&startxi_usemi,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&delxi_usemi,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&starth_phi,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&delh_phi,1,MPI_DOUBLE,0,world);
+
   MPI_Bcast(gamma_data,gamma_points,MPI_DOUBLE,0,world);
   MPI_Bcast(uinf_data,pot_points,MPI_DOUBLE,0,world);
   MPI_Bcast(starth_usemi,pot_points,MPI_DOUBLE,0,world);
@@ -401,6 +456,7 @@ void PairMesoCNT::coeff(int narg, char **arg)
       cutsq[i][j] = cutoffsq;
     }
   }
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -942,11 +998,12 @@ void PairMesoCNT::finf(double *param, double **f)
   
   if(sin_alphasq < SMALL){
     f[0][0] = -0.5*(xi2 - xi1)*dspline(h,start_uinf,del_uinf,
-	uinf_coeff,pot_points);
+	uinf_coeff,pot_points) * forceunit;
     f[1][0] = f[0][0];
     f[0][1] = 0;
     f[1][1] = 0;
-    f[0][2] = spline(h,start_uinf,del_uinf,uinf_coeff,pot_points);
+    f[0][2] = spline(h,start_uinf,del_uinf,uinf_coeff,pot_points)
+	    * forceunit;
     f[1][2] = -f[0][2];
   }
   else{
@@ -956,10 +1013,10 @@ void PairMesoCNT::finf(double *param, double **f)
     double cot_alpha = cos_alpha * sin_alpharec;
 
     double omega = 1.0 / (1.0 - comega*sin_alphasq);
-    double domega = 2 * comega * sin_alpha * cos_alpha * omega * omega;
     double a1 = omega * sin_alpha;
     double a1rec = 1.0 / a1;
-
+    double domega = 2 * comega * cos_alpha * a1 * omega;
+    
     double gamma_orth = spline(h,start_gamma,del_gamma,
 		    gamma_coeff,gamma_points);
     double gamma = 1.0 + (gamma_orth - 1.0)*sin_alphasq;
@@ -971,27 +1028,49 @@ void PairMesoCNT::finf(double *param, double **f)
 
     double zeta1 = xi1 * a1;
     double zeta2 = xi2 * a1;
-    double phi1 = spline(zeta1,h,startzeta_phi,starth_phi,
-		    delzeta_phi,delh_phi,phi_coeff,pot_points);
-    double phi2 = spline(zeta2,h,startzeta_phi,starth_phi,
-		    delzeta_phi,delh_phi,phi_coeff,pot_points);
-    double dzeta_phi1 = dxspline(zeta1,h,startzeta_phi,starth_phi,
-		    delzeta_phi,delh_phi,phi_coeff,pot_points);
-    double dzeta_phi2 = dxspline(zeta2,h,startzeta_phi,starth_phi,
-		    delzeta_phi,delh_phi,phi_coeff,pot_points);
-    double diff_dzeta_phi = dzeta_phi2 - dzeta_phi1;
-    double dh_phi1 = dyspline(zeta1,h,startzeta_phi,starth_phi,
-		    delzeta_phi,delh_phi,phi_coeff,pot_points);
-    double dh_phi2 = dyspline(zeta2,h,startzeta_phi,starth_phi,
-		    delzeta_phi,delh_phi,phi_coeff,pot_points);
+    double phi1,phi2,dzeta_phi1,dzeta_phi2,dh_phi1,dh_phi2;
+    if(zeta1 < 0){
+      phi1 = -spline(-zeta1,h,startzeta_phi,starth_phi,
+	    delzeta_phi,delh_phi,phi_coeff,pot_points);
+      dzeta_phi1 = -dxspline(-zeta1,h,startzeta_phi,starth_phi,
+	    delzeta_phi,delh_phi,phi_coeff,pot_points);
+      dh_phi1 = -dyspline(-zeta1,h,startzeta_phi,starth_phi,
+  	    delzeta_phi,delh_phi,phi_coeff,pot_points);
+    }
+    else{ 
+      phi1 = spline(zeta1,h,startzeta_phi,starth_phi,
+	    delzeta_phi,delh_phi,phi_coeff,pot_points);
+      dzeta_phi1 = dxspline(zeta1,h,startzeta_phi,starth_phi,
+	    delzeta_phi,delh_phi,phi_coeff,pot_points);
+      dh_phi1 = dyspline(zeta1,h,startzeta_phi,starth_phi,
+  	    delzeta_phi,delh_phi,phi_coeff,pot_points);
+    }
+    if(zeta2 < 0){
+      phi2 = -spline(-zeta2,h,startzeta_phi,starth_phi,
+	    delzeta_phi,delh_phi,phi_coeff,pot_points);
+      dzeta_phi2 = -dxspline(-zeta2,h,startzeta_phi,starth_phi,
+	    delzeta_phi,delh_phi,phi_coeff,pot_points);
+      dh_phi2 = -dyspline(-zeta2,h,startzeta_phi,starth_phi,
+  	    delzeta_phi,delh_phi,phi_coeff,pot_points);
+    }
+    else{ 
+      phi2 = spline(zeta2,h,startzeta_phi,starth_phi,
+	    delzeta_phi,delh_phi,phi_coeff,pot_points);
+      dzeta_phi2 = dxspline(zeta2,h,startzeta_phi,starth_phi,
+	    delzeta_phi,delh_phi,phi_coeff,pot_points);
+      dh_phi2 = dyspline(zeta2,h,startzeta_phi,starth_phi,
+  	    delzeta_phi,delh_phi,phi_coeff,pot_points);
+    }
 
+    double diff_dzeta_phi = dzeta_phi2 - dzeta_phi1;
+    
     double a2 = gamma * a1rec;
     double u = a2 * (phi2 - phi1);
     double a3 = u * gammarec;
   
     double dh_u = dh_gamma * a3 + a2 * (dh_phi2 - dh_phi1);
     double dalpha_u = dalpha_gamma * a3
-	  + a2 * (domega*sin_alpha + omega*cos_alpha)
+	  + a1rec * (domega*sin_alpha + omega*cos_alpha)
 	  * (gamma*(xi2*dzeta_phi2 - xi1*dzeta_phi1) - u);
 
     double lrec = 1.0 / (xi2 - xi1);
@@ -1001,7 +1080,7 @@ void PairMesoCNT::finf(double *param, double **f)
     f[0][0] = lrec * (xi2*dh_u - cx) * forceunit;
     f[1][0] = lrec * (-xi1*dh_u + cx) * forceunit;
     f[0][1] = lrec * (dalpha_u - xi2*cy) * forceunit;
-    f[1][1] = lrec * (-dalpha_u + xi2*cy) * forceunit;
+    f[1][1] = lrec * (-dalpha_u + xi1*cy) * forceunit;
     f[0][2] = gamma * dzeta_phi1 * forceunit;
     f[1][2] = -gamma * dzeta_phi2 * forceunit;
   }
@@ -1011,11 +1090,11 @@ void PairMesoCNT::finf(double *param, double **f)
 
 void PairMesoCNT::fsemi(double *param, double **f)
 {
-  double h = param[0] * angstrom;
+  double h = param[0] * angstromrec;
   double alpha = param[1];
-  double xi1 = param[2] * angstrom;
-  double xi2 = param[3] * angstrom;
-  double etaend = param[4] * angstrom;
+  double xi1 = param[2] * angstromrec;
+  double xi2 = param[3] * angstromrec;
+  double etaend = param[4] * angstromrec;
 
   double sin_alpha = sin(alpha);
   double sin_alphasq = sin_alpha*sin_alpha;
@@ -1187,7 +1266,7 @@ double PairMesoCNT::weight(const double *r1, const double *r2,
 		const double *p1, const double *p2)
 {
   using namespace MathExtra;
-  double r[3], p[3], delr[3], delp[3], delrp[3];
+  double r[3], p[3];
   double rho, rhoc, rhomin;
   
   add3(r1,r2,r);
diff --git a/src/MESOCNT/pair_mesocnt.h b/src/MESOCNT/pair_mesocnt.h
index f8d2cf9264..6b20d906ea 100644
--- a/src/MESOCNT/pair_mesocnt.h
+++ b/src/MESOCNT/pair_mesocnt.h
@@ -31,8 +31,10 @@ class PairMesoCNT : public Pair {
   double *starth_usemi, *startzeta_phi;
   double *delh_usemi, *delzeta_phi;
   double *gamma_data, *uinf_data;
+  double *p1, *p2, *param;
   double **usemi_data, **phi_data;
   double **gamma_coeff, **uinf_coeff;
+  double **flocal,**basis;
   double ***usemi_coeff, ***phi_coeff;
   char *gamma_file, *uinf_file, *usemi_file, *phi_file;
   

From 9f3923e784ba7f462d2f81ac01e4835b56a79b73 Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Wed, 29 May 2019 18:03:42 +0100
Subject: [PATCH 013/443] Fixed numerous bugs, nealy working?

---
 src/MESOCNT/pair_mesocnt.cpp | 307 +++++++++++++++++++++++++++--------
 src/MESOCNT/pair_mesocnt.h   |   2 +-
 2 files changed, 238 insertions(+), 71 deletions(-)

diff --git a/src/MESOCNT/pair_mesocnt.cpp b/src/MESOCNT/pair_mesocnt.cpp
index ec5d2d7f75..d904ac8fb4 100644
--- a/src/MESOCNT/pair_mesocnt.cpp
+++ b/src/MESOCNT/pair_mesocnt.cpp
@@ -99,9 +99,11 @@ void PairMesoCNT::compute(int eflag, int vflag)
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
+  //printf("Number of bonds: %d\n",nbondlist);
   for(n = 0; n < nbondlist; n++){
     i1 = bondlist[n][0];
     i2 = bondlist[n][1];
+    //printf("Local IDs in bond: %d %d\n",i1,i2);
     
     r1 = x[i1];
     r2 = x[i2];
@@ -113,11 +115,16 @@ void PairMesoCNT::compute(int eflag, int vflag)
     j1num = numneigh[i1];
     j2num = numneigh[i2];
 
+    //printf("Bond neighbours: %d\n",j1num + j2num);
+
     if(j1num + j2num == 0) continue;
     
     memory->create(redlist,j1num+j2num,"pair:redlist");
     numred = 0;
-    for(jj1 = 0; jj1 < j1num; jj1++) redlist[numred++] = j1list[jj1];
+    for(jj1 = 0; jj1 < j1num; jj1++){
+      int ind = j1list[jj1];
+      if (ind != i1 && ind != i2) redlist[numred++] = ind;
+    }
     for(jj2 = 0; jj2 < j2num; jj2++){
       for(jj1 = 0; jj1 < j1num; jj1++){
         if(j1list[jj1] == j2list[jj2]){
@@ -129,9 +136,23 @@ void PairMesoCNT::compute(int eflag, int vflag)
         inflag = 0;
 	continue;
       }
-      redlist[numred++] = j2list[jj2];
+      int ind = j2list[jj2];
+      if (ind != i1 && ind != i2) redlist[numred++] = ind;
     }
 
+    
+    //printf("Unsorted:\n");
+    for(int mm = 0; mm < numred; mm++){
+      //printf("%d ",redlist[mm]);
+    }
+    //printf("\n");
+    //printf("ID:\n");
+    for(int mm = 0; mm < numred; mm++){
+      //printf("%d ",tag[redlist[mm]]);
+    }
+    //printf("\n");
+    
+
     // insertion sort according to atom-id
     
     for(int mm = 1; mm < numred; mm++){
@@ -139,24 +160,42 @@ void PairMesoCNT::compute(int eflag, int vflag)
       int loc1 = redlist[m-1];
       int loc2 = redlist[m];
       while(m > 0 && tag[loc1] > tag[loc2]){
-        loc1 = redlist[m-1];
-	loc2 = redlist[m];
-	m--;
 	redlist[m] = loc1;
-	redlist[m-1];
+	redlist[m-1] = loc2;
+	m--;
+	loc1 = redlist[m-1];
+	loc2 = redlist[m];
       }
     }
     
+    
+    //printf("Sorted:\n");
+    for(int mm = 0; mm < numred; mm++){
+      //printf("%d ",redlist[mm]);
+    }
+    //printf("\n");
+    //printf("ID:\n");
+    for(int mm = 0; mm < numred; mm++){
+      //printf("%d ",tag[redlist[mm]]);
+    }
+    //printf("\n");
+
+    fflush(stdout);
+   
+ 
     // split into connected chains
     
+    //printf("Splitting chains\n");
     int cid = 0;
     int cnum = 0;
     memory->create(chain,numred,numred,"pair:chain");
     memory->create(nchain,numred,"pair:nchain");
     for(jj = 0; jj < numred-1; jj++){
-      int j = redlist[jj];
-      chain[cid][cnum++] = j;
-      if(abs(tag[j] - tag[j+1]) != 1 || mol[j] != mol[j+1]){
+      int j1 = redlist[jj];
+      int j2 = redlist[jj+1];
+      chain[cid][cnum++] = j1;
+      //printf("%d %d %d %d\n",cid,tag[j1],tag[j2],abs(tag[j1] - tag[j2]));
+      if(abs(tag[j1] - tag[j2]) != 1 || mol[j1] != mol[j2]){
         nchain[cid++] = cnum;
 	cnum = 0;
       }
@@ -164,6 +203,17 @@ void PairMesoCNT::compute(int eflag, int vflag)
     chain[cid][cnum++] = redlist[numred-1];
     nchain[cid++] = cnum;
 
+    //printf("Chains:\n");
+    for(int i = 0; i < cid; i++){
+      int cn = nchain[i];
+      //printf("Chain %d: ",i);
+      for(int j = 0; j < cn; j++){
+        //printf("%d ", chain[i][j]);
+      }
+      //printf("\n");
+    }
+    fflush(stdout);
+
     // check for ends
    
     memory->create(end,cid,"pair:end"); 
@@ -189,30 +239,31 @@ void PairMesoCNT::compute(int eflag, int vflag)
     double w,sumwreq,sumw;
     
     for(int i = 0; i < cid; i++){
+      //printf("Chain length: %d\n",nchain[i]);
       if(nchain[i] < 2) continue;
 
       zero3(p1);
       zero3(p2);
       sumw = 0;
+      
+      //printf("Vectors r:\n");
+      //printf("%e %e %e\n",r1[0],r1[1],r1[2]);
+      //printf("%e %e %e\n",r2[0],r2[1],r2[2]);
+
       for(int j = 0; j < nchain[i]-1; j++){
 	q1 = x[chain[i][j]];
 	q2 = x[chain[i][j+1]];
-        
-        /*
-	if(rank == 1){
-        printf("Vectors r:\n");
-        printf("%e %e %e\n",r1[0],r1[1],r1[2]);
-        printf("%e %e %e\n",r2[0],r2[1],r2[2]);
-	printf("Vectors q:\n");
-        printf("%e %e %e\n",q1[0],q1[1],q1[2]);
-        printf("%e %e %e\n",q2[0],q2[1],q2[2]);
-        fflush(stdout);
-	}
-	*/
 
-        w = weight(r1,r2,q1,q2);
+	w = weight(r1,r2,q1,q2);
 	sumw += w;
-	for(int ax = 0; ax < 3; ax++){
+
+	//printf("Vectors q %d:\n",j);
+        //printf("%e %e %e\n",q1[0],q1[1],q1[2]);
+        //printf("%e %e %e\n",q2[0],q2[1],q2[2]);
+	//printf("Weight: %e\n",w);
+        fflush(stdout);
+
+        for(int ax = 0; ax < 3; ax++){
           p1[ax] += w * q1[ax];
 	  p2[ax] += w * q2[ax];
 	}
@@ -223,32 +274,38 @@ void PairMesoCNT::compute(int eflag, int vflag)
       scale3(sumwreq,p1);
       scale3(sumwreq,p2);
 
-      /*
-      if(rank == 1){
-      printf("Weight sum:\n");
-      printf("%e\n",sumw);
-      printf("Vectors p:\n");
-      printf("%e %e %e\n",p1[0],p1[1],p1[2]);
-      printf("%e %e %e\n",p2[0],p2[1],p2[2]);
+      //printf("Weight sum:\n");
+      //printf("%e\n",sumw);
+      //printf("Vectors p:\n");
+      //printf("%e %e %e\n",p1[0],p1[1],p1[2]);
+      //printf("%e %e %e\n",p2[0],p2[1],p2[2]);
       fflush(stdout);
-      }
-      */
 
+      geom(r1,r2,p1,p2,param,basis);
+      //printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
+      if(param[0] > cutoff || param[0] < diameter) continue;
+      finf(param,flocal);
+
+      /*
       if(end[i] == 1){
         geom(r1,r2,p1,p2,param,basis);
-	if(param[0] > cutoff) continue;
+	//printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
+	if(param[0] > cutoff || param[0] < diameter) continue;
 	fsemi(param,flocal);
       }
       else if(end[i] == 2){
 	geom(r1,r2,p2,p1,param,basis);
-	if(param[0] > cutoff) continue;
+	//printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
+	if(param[0] > cutoff || param[0] < diameter) continue;
 	fsemi(param,flocal);
       }
       else{
-        geom(r1,r2,p2,p1,param,basis);
-	if(param[0] > cutoff) continue;
+        geom(r1,r2,p1,p2,param,basis);
+	//printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
+	if(param[0] > cutoff || param[0] < diameter) continue;
 	finf(param,flocal);
       }
+      */
 
       if(eflag){
         if(end[i] == 0) evdwl = uinf(param);
@@ -276,33 +333,35 @@ void PairMesoCNT::compute(int eflag, int vflag)
 	      + flocal[1][1]*basis[1][2]
 	      + flocal[1][2]*basis[2][2];
 
-      f[i1][0] = flocal[0][0]*basis[0][0] 
+      f[i1][0] += flocal[0][0]*basis[0][0] 
 	      + flocal[0][1]*basis[1][0] 
 	      + flocal[0][2]*basis[2][0];
-      f[i1][1] = flocal[0][0]*basis[0][1]
+      f[i1][1] += flocal[0][0]*basis[0][1]
 	      + flocal[0][1]*basis[1][1]
 	      + flocal[0][2]*basis[2][1];
-      f[i1][2] = flocal[0][0]*basis[0][2]
+      f[i1][2] += flocal[0][0]*basis[0][2]
 	      + flocal[0][1]*basis[1][2]
 	      + flocal[0][2]*basis[2][2];
-      f[i2][0] = flocal[1][0]*basis[0][0] 
+      f[i2][0] += flocal[1][0]*basis[0][0] 
 	      + flocal[1][1]*basis[1][0] 
 	      + flocal[1][2]*basis[2][0];
-      f[i2][1] = flocal[1][0]*basis[0][1]
+      f[i2][1] += flocal[1][0]*basis[0][1]
 	      + flocal[1][1]*basis[1][1]
 	      + flocal[1][2]*basis[2][1];
-      f[i2][2] = flocal[1][0]*basis[0][2]
+      f[i2][2] += flocal[1][0]*basis[0][2]
 	      + flocal[1][1]*basis[1][2]
 	      + flocal[1][2]*basis[2][2];
-    
-      /* 
-      printf("Forces:\n");
-      printf("%e %e %e\n",f1x,f1y,f1z);
-      printf("%e %e %e\n",f2x,f2y,f2z);
-      printf("Parameters:\n");
-      printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
+          
+      //printf("Forces:\n");
+      //printf("%e %e %e\n",f1x,f1y,f1z);
+      //printf("%e %e %e\n",f2x,f2y,f2z);
+      //printf("Forces local:\n");
+      //printf("%e %e %e\n",flocal[0][0],flocal[0][1],flocal[0][2]);
+      //printf("%e %e %e\n",flocal[1][0],flocal[1][1],flocal[1][2]);
+      //printf("Parameters:\n");
+      //printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
       fflush(stdout);
-      */
+
     }
 
     memory->destroy(redlist);
@@ -318,6 +377,8 @@ void PairMesoCNT::init_style()
 {
   int irequest;
   irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -404,9 +465,10 @@ void PairMesoCNT::coeff(int narg, char **arg)
 
   radius = 1.421*3*n / MY_2PI * angstrom;
   radiussq = radius * radius;
+  diameter = 2 * radius;
   rc = 3 * sigma;
-  comega = 0.275*(1.0 - 1.0/(1.0 + 0.59*radius/angstrom));
-  ctheta = 0.35 + 0.0226*(radius/angstrom - 6.785);
+  comega = 0.275*(1.0 - 1.0/(1.0 + 0.59*radius*angstromrec));
+  ctheta = 0.35 + 0.0226*(radius*angstromrec - 6.785);
 
   //Parse and bcast data
   int me;
@@ -447,9 +509,15 @@ void PairMesoCNT::coeff(int narg, char **arg)
 
   int n = atom->ntypes;
 
-  cutoff = rc + 2*radius;
+  cutoff = rc + diameter;
   double cutoffsq = cutoff * cutoff;
 
+  //printf("Radius: %e\n",radius);
+  //printf("Diameter: %e\n",diameter);
+  //printf("Sigma: %e\n",sigma);
+  //printf("Critical distance: %e\n",rc);
+  //printf("Cutoff: %e\n",cutoff);
+
   for (int i = 1; i <= n; i++){
     for (int j = i; j <= n; j++){
       setflag[i][j] = 1;
@@ -457,6 +525,95 @@ void PairMesoCNT::coeff(int narg, char **arg)
     }
   }
 
+  std::ofstream outFile1;
+  std::ofstream outFile2;
+  std::ofstream outFile3;
+  outFile1.open("test1.dat");
+  outFile2.open("test2.dat");
+  outFile3.open("test3.dat");
+  double u[1000],f[1000];
+  for(int i = 0; i < 1000; i++){
+    double angle = 0 + i*1/1000.0 * M_PI;
+    //double h = diameter + 1.0e-10 + i*0.01e-10;
+    double h = 1.663866e-09;
+    double y = 0;//-10e-10 + i*0.02e-10;
+    double f1x,f1y,f1z,f2x,f2y,f2z;
+    double r1[3] = {-1.0e-9,y,0};
+    double r2[3] = {1.0e-9,y,0};
+    double p1[3] = {-1.0e-7*cos(angle),-1.0e-7*sin(angle),h};
+    double p2[3] = {1.0e-7*cos(angle),1.0e-7*sin(angle),h};
+    double param[6];
+    double **basis, **flocal;
+    memory->create(basis,3,3,"pair:basis");
+    memory->create(flocal,2,3,"pair:flocal");
+    geom(r1,r2,p1,p2,param,basis);
+    finf(param,flocal);
+    f[i] = flocal[0][0];
+    u[i] = uinf(param);
+    memory->destroy(flocal);
+    memory->destroy(basis); 
+  }
+  for(int i = 0; i < 1000; i++){
+    //double h = diameter + 1.0e-10 + i*0.01e-10;
+    //double y = -10e-10 + i*0.02e-10;
+    double h = 1.663866e-09;
+    double angle = 0 + i*1/1000.0 * M_PI;
+    outFile1 << angle << " " << u[i] << std::endl;
+    outFile2 << angle << " " << f[i] << std::endl;
+    if(i != 0 && i != 999){
+      double d = (u[i+1] - u[i-1])/0.04e-10;
+      outFile3 << angle << " " << d << std::endl;
+    }
+  }
+  outFile1.close();
+  outFile2.close();
+  outFile3.close();
+
+  double angle = 0.0/180.0 * M_PI; 
+  double f1x,f1y,f1z,f2x,f2y,f2z;
+  double r1[3] = {-1.0e-9,0,0};
+  double r2[3] = {1.0e-9,0,0};
+  double p1[3] = {-1.0e-9*cos(angle),-1.0e-9*sin(angle),1.5e-9};
+  double p2[3] = {1.0e-9*cos(angle),1.0e-9*sin(angle),1.5e-9};
+  double param[6];
+  double **basis, **flocal;
+  memory->create(basis,3,3,"pair:basis");
+  memory->create(flocal,2,3,"pair:flocal");
+  geom(r1,r2,p1,p2,param,basis);
+  finf(param,flocal);
+  f1x = flocal[0][0]*basis[0][0] 
+	      + flocal[0][1]*basis[1][0] 
+	      + flocal[0][2]*basis[2][0];
+      f1y = flocal[0][0]*basis[0][1]
+	      + flocal[0][1]*basis[1][1]
+	      + flocal[0][2]*basis[2][1];
+      f1z = flocal[0][0]*basis[0][2]
+	      + flocal[0][1]*basis[1][2]
+	      + flocal[0][2]*basis[2][2];
+      f2x = flocal[1][0]*basis[0][0] 
+	      + flocal[1][1]*basis[1][0] 
+	      + flocal[1][2]*basis[2][0];
+      f2y = flocal[1][0]*basis[0][1]
+	      + flocal[1][1]*basis[1][1]
+	      + flocal[1][2]*basis[2][1];
+      f2z = flocal[1][0]*basis[0][2]
+	      + flocal[1][1]*basis[1][2]
+	      + flocal[1][2]*basis[2][2];
+
+  //printf("Param: %e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
+  //printf("Forces: \n");
+  //printf("%e %e %e\n",f1x,f1y,f1z);
+  //printf("%e %e %e\n",f2x,f2y,f2z);
+  //printf("Forces local:\n");
+  //printf("%e %e %e \n", flocal[0][0],flocal[0][1],flocal[0][2]);
+  //printf("%e %e %e \n", flocal[1][0],flocal[1][1],flocal[1][2]);
+  //printf("Basis: \n");
+  //printf("%e %e %e \n",basis[0][0], basis[0][1], basis[0][2]);
+  //printf("%e %e %e \n",basis[1][0], basis[1][1], basis[1][2]);
+  //printf("%e %e %e \n",basis[2][0], basis[2][1], basis[2][2]);
+
+  memory->destroy(basis);
+  memory->destroy(flocal);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -913,7 +1070,8 @@ double PairMesoCNT::uinf(double *param)
   double sin_alpha = sin(alpha);
   double sin_alphasq = sin_alpha*sin_alpha;
   if(sin_alphasq < SMALL){
-    return (xi2 - xi1) * spline(h,start_uinf,del_uinf,uinf_coeff,pot_points);
+    return (xi2 - xi1) * spline(h,start_uinf,del_uinf,uinf_coeff,pot_points)
+	    * qelectron;
   }
   else{
     double omega = 1.0 / (1.0 - comega*sin_alphasq);
@@ -997,7 +1155,7 @@ void PairMesoCNT::finf(double *param, double **f)
   double sin_alphasq = sin_alpha*sin_alpha;
   
   if(sin_alphasq < SMALL){
-    f[0][0] = -0.5*(xi2 - xi1)*dspline(h,start_uinf,del_uinf,
+    f[0][0] = -0.5*(xi1 - xi2)*dspline(h,start_uinf,del_uinf,
 	uinf_coeff,pot_points) * forceunit;
     f[1][0] = f[0][0];
     f[0][1] = 0;
@@ -1032,7 +1190,7 @@ void PairMesoCNT::finf(double *param, double **f)
     if(zeta1 < 0){
       phi1 = -spline(-zeta1,h,startzeta_phi,starth_phi,
 	    delzeta_phi,delh_phi,phi_coeff,pot_points);
-      dzeta_phi1 = -dxspline(-zeta1,h,startzeta_phi,starth_phi,
+      dzeta_phi1 = dxspline(-zeta1,h,startzeta_phi,starth_phi,
 	    delzeta_phi,delh_phi,phi_coeff,pot_points);
       dh_phi1 = -dyspline(-zeta1,h,startzeta_phi,starth_phi,
   	    delzeta_phi,delh_phi,phi_coeff,pot_points);
@@ -1048,7 +1206,7 @@ void PairMesoCNT::finf(double *param, double **f)
     if(zeta2 < 0){
       phi2 = -spline(-zeta2,h,startzeta_phi,starth_phi,
 	    delzeta_phi,delh_phi,phi_coeff,pot_points);
-      dzeta_phi2 = -dxspline(-zeta2,h,startzeta_phi,starth_phi,
+      dzeta_phi2 = dxspline(-zeta2,h,startzeta_phi,starth_phi,
 	    delzeta_phi,delh_phi,phi_coeff,pot_points);
       dh_phi2 = -dyspline(-zeta2,h,startzeta_phi,starth_phi,
   	    delzeta_phi,delh_phi,phi_coeff,pot_points);
@@ -1177,8 +1335,8 @@ void PairMesoCNT::fsemi(double *param, double **f)
   double cz2 = a1sq*jh2 + cos_alpha*jxi1;
 
   double lrec = 1.0 / (xi2 - xi1);
-  f[0][0] = lrec * (xi2*dh_ubar - cx) * forceunit;
-  f[1][0] = lrec * (cx - xi1*dh_ubar) * forceunit;
+  f[0][0] = lrec * (cx - xi2*dh_ubar) * forceunit;
+  f[1][0] = lrec * (xi1*dh_ubar - cx) * forceunit;
   f[0][1] = lrec * (dalpha_ubar - xi2*cy) * forceunit;
   f[1][1] = lrec * (xi1*cy - dalpha_ubar) * forceunit;
   f[0][2] = lrec * (cz2 + ubar - xi2*cz1) * forceunit;
@@ -1196,7 +1354,7 @@ void PairMesoCNT::geom(const double *r1, const double *r2,
   double psil[3], psim[3], dell_psim[3], delpsil_m[3];
   double delr1[3], delr2[3], delp1[3], delp2[3];
   double *ex, *ey, *ez;
-  double psi, frac, taur, taup;
+  double psi, denom, frac, taur, taup, rhoe;
   double h, alpha, xi1, xi2, eta1, eta2;
 
   ex = basis[0];
@@ -1214,26 +1372,35 @@ void PairMesoCNT::geom(const double *r1, const double *r2,
   normalize3(l,l);
   sub3(p2,p1,m);
   normalize3(m,m);
-  
+
   psi = dot3(l,m);
-  frac = 1.0 / (1.0 - psi*psi);
-  
+  if(psi > 1.0) psi = 1.0;
+  else if(psi < -1.0) psi = -1.0;
+  denom = 1.0 - psi*psi;
+
   copy3(l,psil);
   scale3(psi,psil);
   copy3(m,psim);
   scale3(psi,psim);
 
-  sub3(l,psim,dell_psim);
-  sub3(psil,m,delpsil_m);
-  taur = dot3(delr,dell_psim) * frac;
-  taup = dot3(delr,delpsil_m) * frac;
+  if(denom < SMALL){
+    taur = dot3(delr,l);
+    taup = 0;
+  }
+  else{
+    frac = 1.0 / denom;
+    sub3(l,psim,dell_psim);
+    sub3(psil,m,delpsil_m);
+    taur = dot3(delr,dell_psim) * frac;
+    taup = dot3(delr,delpsil_m) * frac;
+  }
 
   scaleadd3(taur,l,r,rbar);
   scaleadd3(taup,m,p,pbar);
   sub3(pbar,rbar,delrbar);
-
-  h = len3(delrbar);
   
+  h = len3(delrbar);
+    
   copy3(delrbar,ex);
   copy3(l,ez);
   scale3(1/h,ex);
@@ -1274,7 +1441,7 @@ double PairMesoCNT::weight(const double *r1, const double *r2,
   
   rhoc = sqrt(0.25*distsq3(r1,r2) + radiussq) 
 	  + sqrt(0.25*distsq3(p1,p2) + radiussq) + rc;
-  rhomin = 1.39 * rhoc;
+  rhomin = 0.72 * rhoc;
   rho = 0.5 * sqrt(distsq3(r,p));
 
   return s((rho - rhomin)/(rhoc - rhomin));
diff --git a/src/MESOCNT/pair_mesocnt.h b/src/MESOCNT/pair_mesocnt.h
index 6b20d906ea..90743499e0 100644
--- a/src/MESOCNT/pair_mesocnt.h
+++ b/src/MESOCNT/pair_mesocnt.h
@@ -25,7 +25,7 @@ class PairMesoCNT : public Pair {
   int n, gamma_points, pot_points;
   double cutoff;
   double angstrom, angstromrec, qelectron, qelectronrec, forceunit;
-  double sigma, epsilon, n_sigma, radius, radiussq, rc, rc0, comega, ctheta;
+  double sigma, epsilon, n_sigma, radius, radiussq, diameter, rc, rc0, comega, ctheta;
   double start_gamma, start_uinf, startxi_usemi, starth_phi;
   double del_gamma, del_uinf, delxi_usemi, delh_phi;
   double *starth_usemi, *startzeta_phi;

From 671d6b90ff3667999b250a1bd2e25356001e5ddc Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Thu, 30 May 2019 19:31:38 +0100
Subject: [PATCH 014/443] Fixed bug where segments wouldnt interact and system
 was blowing up, workin!

---
 src/MESOCNT/pair_mesocnt.cpp | 85 +++++++++++++++++++++++++-----------
 1 file changed, 60 insertions(+), 25 deletions(-)

diff --git a/src/MESOCNT/pair_mesocnt.cpp b/src/MESOCNT/pair_mesocnt.cpp
index d904ac8fb4..e234d35565 100644
--- a/src/MESOCNT/pair_mesocnt.cpp
+++ b/src/MESOCNT/pair_mesocnt.cpp
@@ -123,7 +123,8 @@ void PairMesoCNT::compute(int eflag, int vflag)
     numred = 0;
     for(jj1 = 0; jj1 < j1num; jj1++){
       int ind = j1list[jj1];
-      if (ind != i1 && ind != i2) redlist[numred++] = ind;
+      if (mol[ind] == mol[i1] && abs(tag[ind] - tag[i1]) < 5) continue;
+      redlist[numred++] = ind;
     }
     for(jj2 = 0; jj2 < j2num; jj2++){
       for(jj1 = 0; jj1 < j1num; jj1++){
@@ -137,7 +138,8 @@ void PairMesoCNT::compute(int eflag, int vflag)
 	continue;
       }
       int ind = j2list[jj2];
-      if (ind != i1 && ind != i2) redlist[numred++] = ind;
+      if (mol[ind] == mol[i2] && abs(tag[ind] - tag[i2]) < 5) continue; 
+      redlist[numred++] = ind;
     }
 
     
@@ -221,6 +223,7 @@ void PairMesoCNT::compute(int eflag, int vflag)
       int cn = nchain[i];
       int tag1 = tag[chain[i][0]];
       int tag2 = tag[chain[i][cn-1]];
+      end[i] = 0;
       if(tag1 == 1) end[i] = 1;
       else{
         int idprev = atom->map(tag1-1);
@@ -245,6 +248,8 @@ void PairMesoCNT::compute(int eflag, int vflag)
       zero3(p1);
       zero3(p2);
       sumw = 0;
+      double sumindex1 = 0;
+      double sumindex2 = 0;
       
       //printf("Vectors r:\n");
       //printf("%e %e %e\n",r1[0],r1[1],r1[2]);
@@ -257,6 +262,8 @@ void PairMesoCNT::compute(int eflag, int vflag)
 	w = weight(r1,r2,q1,q2);
 	sumw += w;
 
+	sumindex1 += w * chain[i][j];
+	sumindex2 += w * chain[i][j+1];
 	//printf("Vectors q %d:\n",j);
         //printf("%e %e %e\n",q1[0],q1[1],q1[2]);
         //printf("%e %e %e\n",q2[0],q2[1],q2[2]);
@@ -271,6 +278,8 @@ void PairMesoCNT::compute(int eflag, int vflag)
       
       if(sumw == 0) continue;
       sumwreq = 1 / sumw;
+      sumindex1 *= sumwreq;
+      sumindex2 *= sumwreq;
       scale3(sumwreq,p1);
       scale3(sumwreq,p2);
 
@@ -281,31 +290,39 @@ void PairMesoCNT::compute(int eflag, int vflag)
       //printf("%e %e %e\n",p2[0],p2[1],p2[2]);
       fflush(stdout);
 
+      /*
       geom(r1,r2,p1,p2,param,basis);
       //printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
       if(param[0] > cutoff || param[0] < diameter) continue;
       finf(param,flocal);
+      */
 
       /*
+      printf("End index: %d\n",end[i]);
+      if(end[i] == 1) printf("Chain end: %d\n",tag[chain[i][0]]);
+      else if(end[i] == 2) printf("Chain end: %d\n",tag[chain[i][nchain[i]-1]]);
+      */
+
+       
       if(end[i] == 1){
         geom(r1,r2,p1,p2,param,basis);
 	//printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
-	if(param[0] > cutoff || param[0] < diameter) continue;
+	if(param[0] > cutoff) continue;
 	fsemi(param,flocal);
       }
       else if(end[i] == 2){
 	geom(r1,r2,p2,p1,param,basis);
 	//printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
-	if(param[0] > cutoff || param[0] < diameter) continue;
+	if(param[0] > cutoff) continue;
 	fsemi(param,flocal);
       }
       else{
         geom(r1,r2,p1,p2,param,basis);
 	//printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
-	if(param[0] > cutoff || param[0] < diameter) continue;
+	if(param[0] > cutoff) continue;
 	finf(param,flocal);
       }
-      */
+      
 
       if(eflag){
         if(end[i] == 0) evdwl = uinf(param);
@@ -352,16 +369,34 @@ void PairMesoCNT::compute(int eflag, int vflag)
 	      + flocal[1][1]*basis[1][2]
 	      + flocal[1][2]*basis[2][2];
           
-      //printf("Forces:\n");
-      //printf("%e %e %e\n",f1x,f1y,f1z);
-      //printf("%e %e %e\n",f2x,f2y,f2z);
-      //printf("Forces local:\n");
-      //printf("%e %e %e\n",flocal[0][0],flocal[0][1],flocal[0][2]);
-      //printf("%e %e %e\n",flocal[1][0],flocal[1][1],flocal[1][2]);
-      //printf("Parameters:\n");
-      //printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
-      fflush(stdout);
+      double fabs1 = flocal[0][0]*flocal[0][0]
+	      + flocal[0][1]*flocal[0][1]
+	      + flocal[0][2]*flocal[0][2];
+      double fabs2 = flocal[1][0]*flocal[1][0]
+	      + flocal[1][1]*flocal[1][1]
+	      + flocal[1][2]*flocal[1][2];
 
+      /*
+      printf("Vectors r:\n");
+      printf("%e %e %e\n",r1[0],r1[1],r1[2]);
+      printf("%e %e %e\n",r2[0],r2[1],r2[2]);
+      printf("Vectors p:\n");
+      printf("%e %e %e\n",p1[0],p1[1],p1[2]);
+      printf("%e %e %e\n",p2[0],p2[1],p2[2]);
+      //printf("Indices current segments:\n");
+      //printf("%d %d\n",i1,i2);
+      //printf("Indices chain:\n");
+      //printf("%e %e\n",sumindex1,sumindex2);
+      printf("Forces:\n");
+      printf("%e %e %e\n",f1x,f1y,f1z);
+      printf("%e %e %e\n",f2x,f2y,f2z);
+      printf("Forces local:\n");
+      printf("%e %e %e\n",flocal[0][0],flocal[0][1],flocal[0][2]);
+      printf("%e %e %e\n",flocal[1][0],flocal[1][1],flocal[1][2]);
+      printf("Parameters:\n");
+      printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
+      fflush(stdout);
+      */
     }
 
     memory->destroy(redlist);
@@ -533,13 +568,13 @@ void PairMesoCNT::coeff(int narg, char **arg)
   outFile3.open("test3.dat");
   double u[1000],f[1000];
   for(int i = 0; i < 1000; i++){
-    double angle = 0 + i*1/1000.0 * M_PI;
+    double angle = i * 2*M_PI/1000.0;
     //double h = diameter + 1.0e-10 + i*0.01e-10;
     double h = 1.663866e-09;
     double y = 0;//-10e-10 + i*0.02e-10;
     double f1x,f1y,f1z,f2x,f2y,f2z;
     double r1[3] = {-1.0e-9,y,0};
-    double r2[3] = {1.0e-9,y,0};
+    double r2[3] = {1.0-9,y,0};
     double p1[3] = {-1.0e-7*cos(angle),-1.0e-7*sin(angle),h};
     double p2[3] = {1.0e-7*cos(angle),1.0e-7*sin(angle),h};
     double param[6];
@@ -557,7 +592,7 @@ void PairMesoCNT::coeff(int narg, char **arg)
     //double h = diameter + 1.0e-10 + i*0.01e-10;
     //double y = -10e-10 + i*0.02e-10;
     double h = 1.663866e-09;
-    double angle = 0 + i*1/1000.0 * M_PI;
+    double angle = 0 + i*2*M_PI/1000.0;
     outFile1 << angle << " " << u[i] << std::endl;
     outFile2 << angle << " " << f[i] << std::endl;
     if(i != 0 && i != 999){
@@ -611,7 +646,7 @@ void PairMesoCNT::coeff(int narg, char **arg)
   //printf("%e %e %e \n",basis[0][0], basis[0][1], basis[0][2]);
   //printf("%e %e %e \n",basis[1][0], basis[1][1], basis[1][2]);
   //printf("%e %e %e \n",basis[2][0], basis[2][1], basis[2][2]);
-
+  
   memory->destroy(basis);
   memory->destroy(flocal);
 }
@@ -1155,8 +1190,8 @@ void PairMesoCNT::finf(double *param, double **f)
   double sin_alphasq = sin_alpha*sin_alpha;
   
   if(sin_alphasq < SMALL){
-    f[0][0] = -0.5*(xi1 - xi2)*dspline(h,start_uinf,del_uinf,
-	uinf_coeff,pot_points) * forceunit;
+    f[0][0] = 0.5 * (xi2 - xi1) * dspline(h,start_uinf,del_uinf,
+        uinf_coeff,pot_points) * forceunit;
     f[1][0] = f[0][0];
     f[0][1] = 0;
     f[1][1] = 0;
@@ -1262,7 +1297,7 @@ void PairMesoCNT::fsemi(double *param, double **f)
 
   double omega = 1.0 / (1.0 - comega*sin_alphasq);
   double omegasq = omega * omega;
-  double domega = 2 * comega * sin_alpha * cos_alpha * omega * omega;
+  double domega = 2 * comega * sin_alpha * cos_alpha * omegasq;
 
   double theta = 1.0 - ctheta*sin_alphasq; 
   double dtheta = -2 * ctheta * sin_alpha * cos_alpha;
@@ -1281,7 +1316,7 @@ void PairMesoCNT::fsemi(double *param, double **f)
 		    gamma_coeff,gamma_points) * sin_alphasq;
  
   int points = 100;
-  double delxi = (xi2 - xi1) / (points -1);
+  double delxi = (xi2 - xi1) / (points - 1);
   double a3 = delxi * gamma;
   
   double jh = 0;
@@ -1335,8 +1370,8 @@ void PairMesoCNT::fsemi(double *param, double **f)
   double cz2 = a1sq*jh2 + cos_alpha*jxi1;
 
   double lrec = 1.0 / (xi2 - xi1);
-  f[0][0] = lrec * (cx - xi2*dh_ubar) * forceunit;
-  f[1][0] = lrec * (xi1*dh_ubar - cx) * forceunit;
+  f[0][0] = lrec * (xi2*dh_ubar - cx) * forceunit;
+  f[1][0] = lrec * (cx - xi1*dh_ubar) * forceunit;
   f[0][1] = lrec * (dalpha_ubar - xi2*cy) * forceunit;
   f[1][1] = lrec * (xi1*cy - dalpha_ubar) * forceunit;
   f[0][2] = lrec * (cz2 + ubar - xi2*cz1) * forceunit;

From 6f72db4535eda8e3b925b09beb89ef3b2a5fb09d Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Mon, 3 Jun 2019 11:01:46 +0100
Subject: [PATCH 015/443] checkpoint for Cottrell

---
 src/MESOCNT/pair_mesocnt.cpp | 137 ++++++++++++++---------------------
 1 file changed, 56 insertions(+), 81 deletions(-)

diff --git a/src/MESOCNT/pair_mesocnt.cpp b/src/MESOCNT/pair_mesocnt.cpp
index e234d35565..99b5ee1d2e 100644
--- a/src/MESOCNT/pair_mesocnt.cpp
+++ b/src/MESOCNT/pair_mesocnt.cpp
@@ -99,11 +99,9 @@ void PairMesoCNT::compute(int eflag, int vflag)
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
-  //printf("Number of bonds: %d\n",nbondlist);
   for(n = 0; n < nbondlist; n++){
     i1 = bondlist[n][0];
     i2 = bondlist[n][1];
-    //printf("Local IDs in bond: %d %d\n",i1,i2);
     
     r1 = x[i1];
     r2 = x[i2];
@@ -115,8 +113,6 @@ void PairMesoCNT::compute(int eflag, int vflag)
     j1num = numneigh[i1];
     j2num = numneigh[i2];
 
-    //printf("Bond neighbours: %d\n",j1num + j2num);
-
     if(j1num + j2num == 0) continue;
     
     memory->create(redlist,j1num+j2num,"pair:redlist");
@@ -141,7 +137,8 @@ void PairMesoCNT::compute(int eflag, int vflag)
       if (mol[ind] == mol[i2] && abs(tag[ind] - tag[i2]) < 5) continue; 
       redlist[numred++] = ind;
     }
-
+    
+    if (numred < 2) continue;
     
     //printf("Unsorted:\n");
     for(int mm = 0; mm < numred; mm++){
@@ -182,7 +179,7 @@ void PairMesoCNT::compute(int eflag, int vflag)
     }
     //printf("\n");
 
-    fflush(stdout);
+    //fflush(stdout);
    
  
     // split into connected chains
@@ -196,7 +193,6 @@ void PairMesoCNT::compute(int eflag, int vflag)
       int j1 = redlist[jj];
       int j2 = redlist[jj+1];
       chain[cid][cnum++] = j1;
-      //printf("%d %d %d %d\n",cid,tag[j1],tag[j2],abs(tag[j1] - tag[j2]));
       if(abs(tag[j1] - tag[j2]) != 1 || mol[j1] != mol[j2]){
         nchain[cid++] = cnum;
 	cnum = 0;
@@ -205,17 +201,6 @@ void PairMesoCNT::compute(int eflag, int vflag)
     chain[cid][cnum++] = redlist[numred-1];
     nchain[cid++] = cnum;
 
-    //printf("Chains:\n");
-    for(int i = 0; i < cid; i++){
-      int cn = nchain[i];
-      //printf("Chain %d: ",i);
-      for(int j = 0; j < cn; j++){
-        //printf("%d ", chain[i][j]);
-      }
-      //printf("\n");
-    }
-    fflush(stdout);
-
     // check for ends
    
     memory->create(end,cid,"pair:end"); 
@@ -250,6 +235,7 @@ void PairMesoCNT::compute(int eflag, int vflag)
       sumw = 0;
       double sumindex1 = 0;
       double sumindex2 = 0;
+      int chainnumber = 0;
       
       //printf("Vectors r:\n");
       //printf("%e %e %e\n",r1[0],r1[1],r1[2]);
@@ -260,65 +246,46 @@ void PairMesoCNT::compute(int eflag, int vflag)
 	q2 = x[chain[i][j+1]];
 
 	w = weight(r1,r2,q1,q2);
+	//if(w < SMALL) continue;
+	chainnumber++;
 	sumw += w;
-
-	sumindex1 += w * chain[i][j];
-	sumindex2 += w * chain[i][j+1];
-	//printf("Vectors q %d:\n",j);
-        //printf("%e %e %e\n",q1[0],q1[1],q1[2]);
-        //printf("%e %e %e\n",q2[0],q2[1],q2[2]);
-	//printf("Weight: %e\n",w);
-        fflush(stdout);
-
-        for(int ax = 0; ax < 3; ax++){
-          p1[ax] += w * q1[ax];
-	  p2[ax] += w * q2[ax];
-	}
+	sumindex1 += w*chain[i][j];
+	sumindex2 += w*chain[i][j+1];
+	MathExtra::scaleadd3(w,q1,p1,p1);
+	MathExtra::scaleadd3(w,q2,p2,p2);
       }
-      
-      if(sumw == 0) continue;
+      if (sumw < SMALL) continue;
+
       sumwreq = 1 / sumw;
       sumindex1 *= sumwreq;
       sumindex2 *= sumwreq;
       scale3(sumwreq,p1);
       scale3(sumwreq,p2);
-
-      //printf("Weight sum:\n");
-      //printf("%e\n",sumw);
-      //printf("Vectors p:\n");
-      //printf("%e %e %e\n",p1[0],p1[1],p1[2]);
-      //printf("%e %e %e\n",p2[0],p2[1],p2[2]);
-      fflush(stdout);
-
-      /*
-      geom(r1,r2,p1,p2,param,basis);
-      //printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
-      if(param[0] > cutoff || param[0] < diameter) continue;
-      finf(param,flocal);
-      */
-
+ 
       /*
       printf("End index: %d\n",end[i]);
       if(end[i] == 1) printf("Chain end: %d\n",tag[chain[i][0]]);
       else if(end[i] == 2) printf("Chain end: %d\n",tag[chain[i][nchain[i]-1]]);
       */
 
+      /*
+      geom(r1,r2,p1,p2,param,basis);
+      if(param[0] > cutoff) continue;
+      finf(param,flocal);
+      */
        
       if(end[i] == 1){
         geom(r1,r2,p1,p2,param,basis);
-	//printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
 	if(param[0] > cutoff) continue;
 	fsemi(param,flocal);
       }
       else if(end[i] == 2){
 	geom(r1,r2,p2,p1,param,basis);
-	//printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
 	if(param[0] > cutoff) continue;
 	fsemi(param,flocal);
       }
       else{
         geom(r1,r2,p1,p2,param,basis);
-	//printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
 	if(param[0] > cutoff) continue;
 	finf(param,flocal);
       }
@@ -368,25 +335,21 @@ void PairMesoCNT::compute(int eflag, int vflag)
       f[i2][2] += flocal[1][0]*basis[0][2]
 	      + flocal[1][1]*basis[1][2]
 	      + flocal[1][2]*basis[2][2];
-          
-      double fabs1 = flocal[0][0]*flocal[0][0]
-	      + flocal[0][1]*flocal[0][1]
-	      + flocal[0][2]*flocal[0][2];
-      double fabs2 = flocal[1][0]*flocal[1][0]
-	      + flocal[1][1]*flocal[1][1]
-	      + flocal[1][2]*flocal[1][2];
 
-      /*
+      if(false){//update->ntimestep > 2039 && i1 > 500){
+      //if(uinf(param)>0){
+      printf("Timestep: %d\n",update->ntimestep);
       printf("Vectors r:\n");
       printf("%e %e %e\n",r1[0],r1[1],r1[2]);
       printf("%e %e %e\n",r2[0],r2[1],r2[2]);
       printf("Vectors p:\n");
       printf("%e %e %e\n",p1[0],p1[1],p1[2]);
       printf("%e %e %e\n",p2[0],p2[1],p2[2]);
-      //printf("Indices current segments:\n");
-      //printf("%d %d\n",i1,i2);
-      //printf("Indices chain:\n");
-      //printf("%e %e\n",sumindex1,sumindex2);
+      printf("Indices current segments:\n");
+      printf("%d %d\n",i1,i2);
+      printf("Average indices chain with weight:\n");
+      printf("%f %f %f %d\n",sumindex1,sumindex2,sumw,chainnumber);
+      printf("Energy: %e\n",uinf(param));
       printf("Forces:\n");
       printf("%e %e %e\n",f1x,f1y,f1z);
       printf("%e %e %e\n",f2x,f2y,f2z);
@@ -395,8 +358,13 @@ void PairMesoCNT::compute(int eflag, int vflag)
       printf("%e %e %e\n",flocal[1][0],flocal[1][1],flocal[1][2]);
       printf("Parameters:\n");
       printf("%e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
+      printf("End index: %d\n",end[i]);
+      if(end[i] == 1) printf("Chain end: %d\n",tag[chain[i][0]]);
+      else if(end[i] == 2) printf("Chain end: %d\n",tag[chain[i][nchain[i]-1]]);
+      printf("\n");
       fflush(stdout);
-      */
+      }
+      
     }
 
     memory->destroy(redlist);
@@ -560,23 +528,25 @@ void PairMesoCNT::coeff(int narg, char **arg)
     }
   }
 
+  /*
   std::ofstream outFile1;
   std::ofstream outFile2;
   std::ofstream outFile3;
   outFile1.open("test1.dat");
   outFile2.open("test2.dat");
   outFile3.open("test3.dat");
-  double u[1000],f[1000];
+  double u[1000][1000],f[1000];
   for(int i = 0; i < 1000; i++){
-    double angle = i * 2*M_PI/1000.0;
-    //double h = diameter + 1.0e-10 + i*0.01e-10;
-    double h = 1.663866e-09;
-    double y = 0;//-10e-10 + i*0.02e-10;
+    //double angle = i * 2*M_PI;
+    for(int j = 0; j < 1000; j++){
+    double h = 1.67e-09;
+    double xpos = -4e-09 + i*8e-12;
+    double ypos = -1e-09 + j*2e-12;
     double f1x,f1y,f1z,f2x,f2y,f2z;
-    double r1[3] = {-1.0e-9,y,0};
-    double r2[3] = {1.0-9,y,0};
-    double p1[3] = {-1.0e-7*cos(angle),-1.0e-7*sin(angle),h};
-    double p2[3] = {1.0e-7*cos(angle),1.0e-7*sin(angle),h};
+    double r1[3] = {-0.835e-9 + xpos,ypos,0};
+    double r2[3] = {0.835e-9 + xpos,ypos,0};
+    double p1[3] = {-1.0e-7,0,h};
+    double p2[3] = {1.0e-7,0,h};
     double param[6];
     double **basis, **flocal;
     memory->create(basis,3,3,"pair:basis");
@@ -584,21 +554,23 @@ void PairMesoCNT::coeff(int narg, char **arg)
     geom(r1,r2,p1,p2,param,basis);
     finf(param,flocal);
     f[i] = flocal[0][0];
-    u[i] = uinf(param);
+    u[i][j] = uinf(param) / qelectron;
     memory->destroy(flocal);
-    memory->destroy(basis); 
+    memory->destroy(basis);
+    }
   }
   for(int i = 0; i < 1000; i++){
     //double h = diameter + 1.0e-10 + i*0.01e-10;
     //double y = -10e-10 + i*0.02e-10;
     double h = 1.663866e-09;
     double angle = 0 + i*2*M_PI/1000.0;
-    outFile1 << angle << " " << u[i] << std::endl;
-    outFile2 << angle << " " << f[i] << std::endl;
-    if(i != 0 && i != 999){
-      double d = (u[i+1] - u[i-1])/0.04e-10;
-      outFile3 << angle << " " << d << std::endl;
+    for(int j = 0; j < 1000; j++){
+    double xpos = -4e-9 + i*8e-12;
+    double ypos = -1e-9 + j*2e-12;
+    outFile1 << xpos*1.0e10 << " " << ypos*1.0e10 << " " << u[i][j] << std::endl;
+    //outFile2 << angle << " " << f[i] << std::endl;
     }
+    outFile1 << std::endl;
   }
   outFile1.close();
   outFile2.close();
@@ -634,7 +606,8 @@ void PairMesoCNT::coeff(int narg, char **arg)
       f2z = flocal[1][0]*basis[0][2]
 	      + flocal[1][1]*basis[1][2]
 	      + flocal[1][2]*basis[2][2];
-
+  
+  */
   //printf("Param: %e %e %e %e %e %e\n",param[0],param[1],param[2],param[3],param[4],param[5]);
   //printf("Forces: \n");
   //printf("%e %e %e\n",f1x,f1y,f1z);
@@ -647,8 +620,10 @@ void PairMesoCNT::coeff(int narg, char **arg)
   //printf("%e %e %e \n",basis[1][0], basis[1][1], basis[1][2]);
   //printf("%e %e %e \n",basis[2][0], basis[2][1], basis[2][2]);
   
+	 /* 
   memory->destroy(basis);
   memory->destroy(flocal);
+  */
 }
 
 /* ---------------------------------------------------------------------- */

From 8bd17765fd3a0867187455cdee6be25e2d44ea9c Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@cam.ac.uk>
Date: Wed, 5 Jun 2019 11:30:21 +0100
Subject: [PATCH 016/443] added mesocnt in make

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

diff --git a/src/Makefile b/src/Makefile
index 3be4e3e78f..e5848d81d7 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -54,7 +54,7 @@ endif
 # PACKEXT    = subset that require an external (downloaded) library
 
 PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
-	  granular kim kokkos kspace latte manybody mc message misc \
+	  granular kim kokkos kspace latte manybody mc mesocnt message misc \
 	  molecule mpiio mscg opt peri poems \
 	  python qeq replica rigid shock snap spin srd voronoi
 

From eb69bd20b1bcfca582397ee22ec0396b7be0ce69 Mon Sep 17 00:00:00 2001
From: Philipp Kloza <pak37@login-q-4.data.cluster>
Date: Fri, 8 Apr 2022 09:54:22 +0100
Subject: [PATCH 017/443] made rhomin a global macro

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

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 9137b19e7c..03227fd483 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -42,6 +42,7 @@ using namespace MathExtra;
 #define SMALL 1.0e-6
 #define SWITCH 1.0e-6
 #define QUADRATURE 100
+#define RHOMIN 10.0
 
 /* ---------------------------------------------------------------------- */
 
@@ -1515,7 +1516,7 @@ void PairMesoCNT::weight(const double *r1, const double *r2, const double *p1, c
   dr = sqrt(0.25 * distsq3(r1, r2) + rsq);
   dp = sqrt(0.25 * distsq3(p1, p2) + rsq);
   rhoc = dr + dp + rc;
-  rhomin = 20.0 * ang;
+  rhomin = RHOMIN * ang;
   rho = sqrt(distsq3(r, p));
 
   frac = 1.0 / (rhoc - rhomin);

From cc2b888f1d8e4405ffe21653e03a0bc4c8973e93 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 8 Apr 2022 09:56:08 +0100
Subject: [PATCH 018/443] reduced quadrature points for end interactions to 10

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

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 03227fd483..3078bce082 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -41,7 +41,7 @@ using namespace MathExtra;
 #define SELF_CUTOFF 20
 #define SMALL 1.0e-6
 #define SWITCH 1.0e-6
-#define QUADRATURE 100
+#define QUADRATURE 10
 #define RHOMIN 10.0
 
 /* ---------------------------------------------------------------------- */

From e1ed62f8bb2134fe8b66650a4fda291b85c794f2 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 8 Apr 2022 10:12:38 +0100
Subject: [PATCH 019/443] added end types to pair_style arguments to find
 segment - chain end interactions

---
 src/MESONT/pair_mesocnt.cpp | 44 +++++++++++++++++++++++--------------
 src/MESONT/pair_mesocnt.h   |  5 ++++-
 2 files changed, 32 insertions(+), 17 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 3078bce082..1809001513 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -69,6 +69,8 @@ PairMesoCNT::~PairMesoCNT()
     memory->destroy(cutsq);
     memory->destroy(setflag);
 
+    memory->destroy(end_types);
+
     memory->destroy(uinf_coeff);
     memory->destroy(gamma_coeff);
     memory->destroy(phi_coeff);
@@ -397,6 +399,8 @@ void PairMesoCNT::allocate()
   for (int i = 1; i <= ntypes; i++)
     for (int j = i; j <= ntypes; j++) setflag[i][j] = 0;
 
+  memory->create(end_types, nend_types, "pair:end_types");
+
   memory->create(uinf_coeff, uinf_points, 4, "pair:uinf_coeff");
   memory->create(gamma_coeff, gamma_points, 4, "pair:gamma_coeff");
   memory->create(phi_coeff, phi_points, phi_points, 4, 4, "pair:phi_coeff");
@@ -435,10 +439,17 @@ void PairMesoCNT::settings(int narg, char ** /* arg */)
 
 void PairMesoCNT::coeff(int narg, char **arg)
 {
-  if (narg != 3) error->all(FLERR, "Incorrect args for pair coefficients");
+  if (narg < 4) error->all(FLERR, "Incorrect args for pair coefficients");
   read_file(arg[2]);
+
+  nend_types = narg - 3;
+
   if (!allocated) allocate();
 
+  // end atom types
+  for (int i = 3; i < narg; i++)
+    end_types[i - 3] = utils::inumeric(FLERR, arg[i], false, lmp);
+
   // units, eV to energy unit conversion
   ang = force->angstrom;
   ang_inv = 1.0 / ang;
@@ -771,21 +782,10 @@ void PairMesoCNT::chain_split(int *redlist, int numred, int *nchain, int **chain
   for (int j = 0; j < cid; j++) {
     int cstart = chain[j][0];
     int cend = chain[j][nchain[j] - 1];
-    tagint tagstart = tag[cstart];
-    tagint tagend = tag[cend];
-    end[j] = 0;
-    if (tagstart == 1) {
-      end[j] = 1;
-    } else {
-      int idprev = atom->map(tagstart - 1);
-      if (mol[cstart] != mol[idprev]) end[j] = 1;
-    }
-    if (tagend == atom->natoms) {
-      end[j] = 2;
-    } else {
-      int idnext = atom->map(tagend + 1);
-      if (mol[cend] != mol[idnext]) end[j] = 2;
-    }
+
+    if (match_end(atom->type[cstart])) end[j] = 1;
+    else if (match_end(atom->type[cend])) end[j] = 2;
+    else end[j] = 0;
   }
 }
 
@@ -811,6 +811,18 @@ void PairMesoCNT::sort(int *list, int size)
   }
 }
 
+/* ----------------------------------------------------------------------
+   insertion sort list according to corresponding atom ID
+------------------------------------------------------------------------- */
+
+bool PairMesoCNT::match_end(int type)
+{
+  for (int i = 0; i < nend_types; i++)
+    if (type == end_types[i]) return true;
+
+  return false;
+}
+
 /* ----------------------------------------------------------------------
    read mesocnt potential file
 ------------------------------------------------------------------------- */
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index 795b27f8ff..fd34b7c231 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -33,8 +33,9 @@ class PairMesoCNT : public Pair {
   double init_one(int, int) override;
 
  protected:
+  int nend_types;
   int uinf_points, gamma_points, phi_points, usemi_points;
-  int *reduced_nlist, *numchainlist;
+  int *end_types, *reduced_nlist, *numchainlist;
   int **reduced_neighlist, **nchainlist, **endlist;
   int ***chainlist;
 
@@ -56,6 +57,8 @@ class PairMesoCNT : public Pair {
 
   int count_chains(int *, int);
 
+  bool match_end(int);
+
   void allocate();
   void bond_neigh();
   void neigh_common(int, int, int &, int *);

From 6f53663b639b09505a16e2c8f68110c92f6e3a66 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 8 Apr 2022 10:17:30 +0100
Subject: [PATCH 020/443] inline spline functions + weight for performance

---
 src/MESONT/pair_mesocnt.cpp | 12 ++++++------
 src/MESONT/pair_mesocnt.h   | 17 +++++++++--------
 2 files changed, 15 insertions(+), 14 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 1809001513..55128ee89f 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -1225,7 +1225,7 @@ void PairMesoCNT::spline_coeff(double **data, double ****coeff, double dx, doubl
    cubic spline evaluation
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::spline(double x, double xstart, double dx, double **coeff, int coeff_size)
+inline double PairMesoCNT::spline(double x, double xstart, double dx, double **coeff, int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
 
@@ -1253,7 +1253,7 @@ double PairMesoCNT::spline(double x, double xstart, double dx, double **coeff, i
    cubic spline derivative
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::dspline(double x, double xstart, double dx, double **coeff, int coeff_size)
+inline double PairMesoCNT::dspline(double x, double xstart, double dx, double **coeff, int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
 
@@ -1281,7 +1281,7 @@ double PairMesoCNT::dspline(double x, double xstart, double dx, double **coeff,
    bicubic spline evaluation
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::spline(double x, double y, double xstart, double ystart, double dx, double dy,
+inline double PairMesoCNT::spline(double x, double y, double xstart, double ystart, double dx, double dy,
                            double ****coeff, int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
@@ -1328,7 +1328,7 @@ double PairMesoCNT::spline(double x, double y, double xstart, double ystart, dou
    bicubic spline partial x derivative
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::dxspline(double x, double y, double xstart, double ystart, double dx, double dy,
+inline double PairMesoCNT::dxspline(double x, double y, double xstart, double ystart, double dx, double dy,
                              double ****coeff, int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
@@ -1373,7 +1373,7 @@ double PairMesoCNT::dxspline(double x, double y, double xstart, double ystart, d
    bicubic spline partial y derivative
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::dyspline(double x, double y, double xstart, double ystart, double dx, double dy,
+inline double PairMesoCNT::dyspline(double x, double y, double xstart, double ystart, double dx, double dy,
                              double ****coeff, int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
@@ -1513,7 +1513,7 @@ void PairMesoCNT::geometry(const double *r1, const double *r2, const double *p1,
    weight for substitute CNT chain
 ------------------------------------------------------------------------- */
 
-void PairMesoCNT::weight(const double *r1, const double *r2, const double *p1, const double *p2,
+inline void PairMesoCNT::weight(const double *r1, const double *r2, const double *p1, const double *p2,
                          double &w, double *dr1_w, double *dr2_w, double *dp1_w, double *dp2_w)
 {
   double dr, dp, rhoc, rhomin, rho, frac, arg, factor;
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index fd34b7c231..329150d7b0 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -73,21 +73,22 @@ class PairMesoCNT : public Pair {
   void spline_coeff(double *, double **, double, int);
   void spline_coeff(double **, double ****, double, double, int);
 
-  double spline(double, double, double, double **, int);
-  double dspline(double, double, double, double **, int);
-  double spline(double, double, double, double, double, double, double ****, int);
-  double dxspline(double, double, double, double, double, double, double ****, int);
-  double dyspline(double, double, double, double, double, double, double ****, int);
-
   void geometry(const double *, const double *, const double *, const double *, const double *,
                 double *, double *, double *, double **);
-  void weight(const double *, const double *, const double *, const double *, double &, double *,
-              double *, double *, double *);
 
   void finf(const double *, double &, double **);
   void fsemi(const double *, double &, double &, double **);
 
   // inlined functions for efficiency
+  
+  inline void weight(const double *, const double *, const double *, const double *, double &, double *,
+              double *, double *, double *);
+  
+  inline double spline(double, double, double, double **, int);
+  inline double dspline(double, double, double, double **, int);
+  inline double spline(double, double, double, double, double, double, double ****, int);
+  inline double dxspline(double, double, double, double, double, double, double ****, int);
+  inline double dyspline(double, double, double, double, double, double, double ****, int);
 
   inline double heaviside(double x)
   {

From 8d04b0f9acbce67fa529e6f5d6cbc51380cd62d7 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 8 Apr 2022 10:40:08 +0100
Subject: [PATCH 021/443] added torque correction from chain end

---
 src/MESONT/pair_mesocnt.cpp | 13 +++++++++++--
 1 file changed, 11 insertions(+), 2 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 55128ee89f..c5d33c656e 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -107,8 +107,8 @@ void PairMesoCNT::compute(int eflag, int vflag)
   double fend, lp, scale, sumw, sumw_inv;
   double evdwl, evdwl_chain;
   double *r1, *r2, *q1, *q2, *qe;
-  double ftotal[3], ftorque[3], torque[3], delr1[3], delr2[3];
-  double t1[3], t2[3];
+  double ftotal[3], ftorque[3], torque[3], delr1[3], delr2[3], delqe[3];
+  double t1[3], t2[3], t3[3];
   double dr1_sumw[3], dr2_sumw[3];
   double dr1_w[3], dr2_w[3], dq1_w[3], dq2_w[3];
   double fgrad_r1_p1[3], fgrad_r1_p2[3], fgrad_r2_p1[3], fgrad_r2_p2[3];
@@ -280,6 +280,15 @@ void PairMesoCNT::compute(int eflag, int vflag)
       cross3(delr2, fglobal[1], t2);
       add3(t1, t2, torque);
 
+      // additional torque contribution from chain end
+
+      if (endflag) {
+        sub3(qe, p, delqe);
+	cross3(delqe, m, t3);
+	scale3(fend, t3);
+	add3(t3, torque, torque);
+      }
+
       cross3(torque, m, ftorque);
       lp = param[5] - param[4];
       scale3(1.0 / lp, ftorque);

From fe502c71d379e18296d4fb2a3cc9b5223042ca94 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 8 Apr 2022 16:53:12 +0100
Subject: [PATCH 022/443] moved contents of compute to mesolj function for
 future modularity

---
 src/MESONT/pair_mesocnt.cpp | 339 +++++++++++++++++++-----------------
 src/MESONT/pair_mesocnt.h   |  13 +-
 2 files changed, 184 insertions(+), 168 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index c5d33c656e..20de200cc0 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -98,6 +98,159 @@ PairMesoCNT::~PairMesoCNT()
 /* ---------------------------------------------------------------------- */
 
 void PairMesoCNT::compute(int eflag, int vflag)
+{
+  ev_init(eflag, vflag);
+
+  mesolj();
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMesoCNT::allocate()
+{
+  allocated = 1;
+  int ntypes = atom->ntypes;
+  int np1 = ntypes + 1;
+  int init_size = 1;
+
+  memory->create(cutsq, np1, np1, "pair:cutsq");
+  memory->create(setflag, np1, np1, "pair:setflag");
+  for (int i = 1; i <= ntypes; i++)
+    for (int j = i; j <= ntypes; j++) setflag[i][j] = 0;
+
+  memory->create(end_types, nend_types, "pair:end_types");
+
+  memory->create(uinf_coeff, uinf_points, 4, "pair:uinf_coeff");
+  memory->create(gamma_coeff, gamma_points, 4, "pair:gamma_coeff");
+  memory->create(phi_coeff, phi_points, phi_points, 4, 4, "pair:phi_coeff");
+  memory->create(usemi_coeff, usemi_points, usemi_points, 4, 4, "pair:usemi_coeff");
+
+  memory->create(numchainlist, init_size, "pair:numchainlist");
+  memory->create(nchainlist, init_size, init_size, "pair:nchainlist");
+  memory->create(endlist, init_size, init_size, "pair:endlist");
+  memory->create(chainlist, init_size, init_size, init_size, "pair:chainlist");
+
+  memory->create(w, init_size, "pair:w");
+  memory->create(wnode, init_size, "pair:wnode");
+  memory->create(dq_w, init_size, 3, "pair:dq_w");
+  memory->create(q1_dq_w, init_size, 3, 3, "pair:q1_dq_w");
+  memory->create(q2_dq_w, init_size, 3, 3, "pair:q2_dq_w");
+
+  memory->create(param, 7, "pair:param");
+
+  memory->create(flocal, 2, 3, "pair:flocal");
+  memory->create(fglobal, 4, 3, "pair:fglobal");
+  memory->create(basis, 3, 3, "pair:basis");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::settings(int narg, char ** /* arg */)
+{
+  if (narg != 0) error->all(FLERR, "Illegal pair_style command");
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::coeff(int narg, char **arg)
+{
+  if (narg < 4) error->all(FLERR, "Incorrect args for pair coefficients");
+  read_file(arg[2]);
+
+  nend_types = narg - 3;
+
+  if (!allocated) allocate();
+
+  // end atom types
+  for (int i = 3; i < narg; i++) end_types[i - 3] = utils::inumeric(FLERR, arg[i], false, lmp);
+
+  // units, eV to energy unit conversion
+  ang = force->angstrom;
+  ang_inv = 1.0 / ang;
+  if (strcmp(update->unit_style, "lj") == 0)
+    error->all(FLERR, "Pair style mesocnt does not support lj units");
+  else if (strcmp(update->unit_style, "real") == 0)
+    eunit = 23.06054966;
+  else if (strcmp(update->unit_style, "metal") == 0)
+    eunit = 1.0;
+  else if (strcmp(update->unit_style, "si") == 0)
+    eunit = 1.6021765e-19;
+  else if (strcmp(update->unit_style, "cgs") == 0)
+    eunit = 1.6021765e-12;
+  else if (strcmp(update->unit_style, "electron") == 0)
+    eunit = 3.674932248e-2;
+  else if (strcmp(update->unit_style, "micro") == 0)
+    eunit = 1.6021765e-4;
+  else if (strcmp(update->unit_style, "nano") == 0)
+    eunit = 1.6021765e2;
+  else
+    error->all(FLERR, "Pair style mesocnt does not recognize this units style");
+  funit = eunit * ang_inv;
+
+  // potential variables
+  sig = sig_ang * ang;
+  r = r_ang * ang;
+  rsq = r * r;
+  d = 2.0 * r;
+  d_ang = 2.0 * r_ang;
+  rc = 3.0 * sig;
+  cutoff = rc + d;
+  cutoffsq = cutoff * cutoff;
+  cutoff_ang = cutoff * ang_inv;
+  cutoffsq_ang = cutoff_ang * cutoff_ang;
+  comega = 0.275 * (1.0 - 1.0 / (1.0 + 0.59 * r_ang));
+  ctheta = 0.35 + 0.0226 * (r_ang - 6.785);
+
+  // compute spline coefficients
+  spline_coeff(uinf_data, uinf_coeff, delh_uinf, uinf_points);
+  spline_coeff(gamma_data, gamma_coeff, delh_gamma, gamma_points);
+  spline_coeff(phi_data, phi_coeff, delh_phi, delpsi_phi, phi_points);
+  spline_coeff(usemi_data, usemi_coeff, delh_usemi, delxi_usemi, usemi_points);
+
+  memory->destroy(uinf_data);
+  memory->destroy(gamma_data);
+  memory->destroy(phi_data);
+  memory->destroy(usemi_data);
+
+  int ntypes = atom->ntypes;
+  for (int i = 1; i <= ntypes; i++)
+    for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::init_style()
+{
+  if (atom->tag_enable == 0) error->all(FLERR, "Pair style mesocnt requires atom IDs");
+  if (force->newton_pair == 0) error->all(FLERR, "Pair style mesocnt requires newton pair on");
+
+  // need a full neighbor list
+
+  neighbor->add_request(this, NeighConst::REQ_FULL);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairMesoCNT::init_one(int /* i */, int /* j */)
+{
+  return cutoff;
+}
+
+/* ----------------------------------------------------------------------
+   calculate energy and forces due to mesoscopic LJ potential
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::mesolj()
 {
   int i, j, k, i1, i2, j1, j2;
   int endflag, endindex;
@@ -119,7 +272,6 @@ void PairMesoCNT::compute(int eflag, int vflag)
   double temp[3][3];
 
   evdwl = 0.0;
-  ev_init(eflag, vflag);
 
   double **x = atom->x;
   double **f = atom->f;
@@ -284,9 +436,9 @@ void PairMesoCNT::compute(int eflag, int vflag)
 
       if (endflag) {
         sub3(qe, p, delqe);
-	cross3(delqe, m, t3);
-	scale3(fend, t3);
-	add3(t3, torque, torque);
+        cross3(delqe, m, t3);
+        scale3(fend, t3);
+        add3(t3, torque, torque);
       }
 
       cross3(torque, m, ftorque);
@@ -390,149 +542,6 @@ void PairMesoCNT::compute(int eflag, int vflag)
       }
     }
   }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairMesoCNT::allocate()
-{
-  allocated = 1;
-  int ntypes = atom->ntypes;
-  int np1 = ntypes + 1;
-  int init_size = 1;
-
-  memory->create(cutsq, np1, np1, "pair:cutsq");
-  memory->create(setflag, np1, np1, "pair:setflag");
-  for (int i = 1; i <= ntypes; i++)
-    for (int j = i; j <= ntypes; j++) setflag[i][j] = 0;
-
-  memory->create(end_types, nend_types, "pair:end_types");
-
-  memory->create(uinf_coeff, uinf_points, 4, "pair:uinf_coeff");
-  memory->create(gamma_coeff, gamma_points, 4, "pair:gamma_coeff");
-  memory->create(phi_coeff, phi_points, phi_points, 4, 4, "pair:phi_coeff");
-  memory->create(usemi_coeff, usemi_points, usemi_points, 4, 4, "pair:usemi_coeff");
-
-  memory->create(numchainlist, init_size, "pair:numchainlist");
-  memory->create(nchainlist, init_size, init_size, "pair:nchainlist");
-  memory->create(endlist, init_size, init_size, "pair:endlist");
-  memory->create(chainlist, init_size, init_size, init_size, "pair:chainlist");
-
-  memory->create(w, init_size, "pair:w");
-  memory->create(wnode, init_size, "pair:wnode");
-  memory->create(dq_w, init_size, 3, "pair:dq_w");
-  memory->create(q1_dq_w, init_size, 3, 3, "pair:q1_dq_w");
-  memory->create(q2_dq_w, init_size, 3, 3, "pair:q2_dq_w");
-
-  memory->create(param, 7, "pair:param");
-
-  memory->create(flocal, 2, 3, "pair:flocal");
-  memory->create(fglobal, 4, 3, "pair:fglobal");
-  memory->create(basis, 3, 3, "pair:basis");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairMesoCNT::settings(int narg, char ** /* arg */)
-{
-  if (narg != 0) error->all(FLERR, "Illegal pair_style command");
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairMesoCNT::coeff(int narg, char **arg)
-{
-  if (narg < 4) error->all(FLERR, "Incorrect args for pair coefficients");
-  read_file(arg[2]);
-
-  nend_types = narg - 3;
-
-  if (!allocated) allocate();
-
-  // end atom types
-  for (int i = 3; i < narg; i++)
-    end_types[i - 3] = utils::inumeric(FLERR, arg[i], false, lmp);
-
-  // units, eV to energy unit conversion
-  ang = force->angstrom;
-  ang_inv = 1.0 / ang;
-  if (strcmp(update->unit_style, "lj") == 0)
-    error->all(FLERR, "Pair style mesocnt does not support lj units");
-  else if (strcmp(update->unit_style, "real") == 0)
-    eunit = 23.06054966;
-  else if (strcmp(update->unit_style, "metal") == 0)
-    eunit = 1.0;
-  else if (strcmp(update->unit_style, "si") == 0)
-    eunit = 1.6021765e-19;
-  else if (strcmp(update->unit_style, "cgs") == 0)
-    eunit = 1.6021765e-12;
-  else if (strcmp(update->unit_style, "electron") == 0)
-    eunit = 3.674932248e-2;
-  else if (strcmp(update->unit_style, "micro") == 0)
-    eunit = 1.6021765e-4;
-  else if (strcmp(update->unit_style, "nano") == 0)
-    eunit = 1.6021765e2;
-  else
-    error->all(FLERR, "Pair style mesocnt does not recognize this units style");
-  funit = eunit * ang_inv;
-
-  // potential variables
-  sig = sig_ang * ang;
-  r = r_ang * ang;
-  rsq = r * r;
-  d = 2.0 * r;
-  d_ang = 2.0 * r_ang;
-  rc = 3.0 * sig;
-  cutoff = rc + d;
-  cutoffsq = cutoff * cutoff;
-  cutoff_ang = cutoff * ang_inv;
-  cutoffsq_ang = cutoff_ang * cutoff_ang;
-  comega = 0.275 * (1.0 - 1.0 / (1.0 + 0.59 * r_ang));
-  ctheta = 0.35 + 0.0226 * (r_ang - 6.785);
-
-  // compute spline coefficients
-  spline_coeff(uinf_data, uinf_coeff, delh_uinf, uinf_points);
-  spline_coeff(gamma_data, gamma_coeff, delh_gamma, gamma_points);
-  spline_coeff(phi_data, phi_coeff, delh_phi, delpsi_phi, phi_points);
-  spline_coeff(usemi_data, usemi_coeff, delh_usemi, delxi_usemi, usemi_points);
-
-  memory->destroy(uinf_data);
-  memory->destroy(gamma_data);
-  memory->destroy(phi_data);
-  memory->destroy(usemi_data);
-
-  int ntypes = atom->ntypes;
-  for (int i = 1; i <= ntypes; i++)
-    for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairMesoCNT::init_style()
-{
-  if (atom->tag_enable == 0) error->all(FLERR, "Pair style mesocnt requires atom IDs");
-  if (force->newton_pair == 0) error->all(FLERR, "Pair style mesocnt requires newton pair on");
-
-  // need a full neighbor list
-
-  neighbor->add_request(this, NeighConst::REQ_FULL);
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairMesoCNT::init_one(int /* i */, int /* j */)
-{
-  return cutoff;
 }
 
 /* ----------------------------------------------------------------------
@@ -792,9 +801,12 @@ void PairMesoCNT::chain_split(int *redlist, int numred, int *nchain, int **chain
     int cstart = chain[j][0];
     int cend = chain[j][nchain[j] - 1];
 
-    if (match_end(atom->type[cstart])) end[j] = 1;
-    else if (match_end(atom->type[cend])) end[j] = 2;
-    else end[j] = 0;
+    if (match_end(atom->type[cstart]))
+      end[j] = 1;
+    else if (match_end(atom->type[cend]))
+      end[j] = 2;
+    else
+      end[j] = 0;
   }
 }
 
@@ -912,8 +924,8 @@ void PairMesoCNT::read_file(const char *file)
 
   MPI_Bcast(uinf_data, uinf_points, MPI_DOUBLE, 0, world);
   MPI_Bcast(gamma_data, gamma_points, MPI_DOUBLE, 0, world);
-  MPI_Bcast(&phi_data[0][0], phi_points*phi_points, MPI_DOUBLE, 0, world);
-  MPI_Bcast(&usemi_data[0][0], usemi_points*usemi_points, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&phi_data[0][0], phi_points * phi_points, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&usemi_data[0][0], usemi_points * usemi_points, MPI_DOUBLE, 0, world);
 }
 
 /* ----------------------------------------------------------------------
@@ -1234,7 +1246,8 @@ void PairMesoCNT::spline_coeff(double **data, double ****coeff, double dx, doubl
    cubic spline evaluation
 ------------------------------------------------------------------------- */
 
-inline double PairMesoCNT::spline(double x, double xstart, double dx, double **coeff, int coeff_size)
+inline double PairMesoCNT::spline(double x, double xstart, double dx, double **coeff,
+                                  int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
 
@@ -1262,7 +1275,8 @@ inline double PairMesoCNT::spline(double x, double xstart, double dx, double **c
    cubic spline derivative
 ------------------------------------------------------------------------- */
 
-inline double PairMesoCNT::dspline(double x, double xstart, double dx, double **coeff, int coeff_size)
+inline double PairMesoCNT::dspline(double x, double xstart, double dx, double **coeff,
+                                   int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
 
@@ -1290,8 +1304,8 @@ inline double PairMesoCNT::dspline(double x, double xstart, double dx, double **
    bicubic spline evaluation
 ------------------------------------------------------------------------- */
 
-inline double PairMesoCNT::spline(double x, double y, double xstart, double ystart, double dx, double dy,
-                           double ****coeff, int coeff_size)
+inline double PairMesoCNT::spline(double x, double y, double xstart, double ystart, double dx,
+                                  double dy, double ****coeff, int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
   int j = ceil((y - ystart) / dy);
@@ -1337,8 +1351,8 @@ inline double PairMesoCNT::spline(double x, double y, double xstart, double ysta
    bicubic spline partial x derivative
 ------------------------------------------------------------------------- */
 
-inline double PairMesoCNT::dxspline(double x, double y, double xstart, double ystart, double dx, double dy,
-                             double ****coeff, int coeff_size)
+inline double PairMesoCNT::dxspline(double x, double y, double xstart, double ystart, double dx,
+                                    double dy, double ****coeff, int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
   int j = ceil((y - ystart) / dy);
@@ -1382,8 +1396,8 @@ inline double PairMesoCNT::dxspline(double x, double y, double xstart, double ys
    bicubic spline partial y derivative
 ------------------------------------------------------------------------- */
 
-inline double PairMesoCNT::dyspline(double x, double y, double xstart, double ystart, double dx, double dy,
-                             double ****coeff, int coeff_size)
+inline double PairMesoCNT::dyspline(double x, double y, double xstart, double ystart, double dx,
+                                    double dy, double ****coeff, int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
   int j = ceil((y - ystart) / dy);
@@ -1522,8 +1536,9 @@ void PairMesoCNT::geometry(const double *r1, const double *r2, const double *p1,
    weight for substitute CNT chain
 ------------------------------------------------------------------------- */
 
-inline void PairMesoCNT::weight(const double *r1, const double *r2, const double *p1, const double *p2,
-                         double &w, double *dr1_w, double *dr2_w, double *dp1_w, double *dp2_w)
+inline void PairMesoCNT::weight(const double *r1, const double *r2, const double *p1,
+                                const double *p2, double &w, double *dr1_w, double *dr2_w,
+                                double *dp1_w, double *dp2_w)
 {
   double dr, dp, rhoc, rhomin, rho, frac, arg, factor;
   double r[3], p[3];
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index 329150d7b0..70445587e7 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -67,8 +67,7 @@ class PairMesoCNT : public Pair {
   void sort(int *, int);
   void read_file(const char *);
   void read_data(PotentialFileReader &, double *, double &, double &, int);
-  void read_data(PotentialFileReader &, double **, double &, double &, double &, double &,
-                 int);
+  void read_data(PotentialFileReader &, double **, double &, double &, double &, double &, int);
 
   void spline_coeff(double *, double **, double, int);
   void spline_coeff(double **, double ****, double, double, int);
@@ -79,11 +78,13 @@ class PairMesoCNT : public Pair {
   void finf(const double *, double &, double **);
   void fsemi(const double *, double &, double &, double **);
 
+  void mesolj();
+
   // inlined functions for efficiency
-  
-  inline void weight(const double *, const double *, const double *, const double *, double &, double *,
-              double *, double *, double *);
-  
+
+  inline void weight(const double *, const double *, const double *, const double *, double &,
+                     double *, double *, double *, double *);
+
   inline double spline(double, double, double, double **, int);
   inline double dspline(double, double, double, double **, int);
   inline double spline(double, double, double, double, double, double, double ****, int);

From add992d0dc9c1d2e0fbb72f845560de7847e2fe2 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 11 Apr 2022 11:01:15 +0100
Subject: [PATCH 023/443] added viscous damping addition to mesocnt pair_style

---
 src/MESONT/pair_mesocnt_viscous.cpp | 188 ++++++++++++++++++++++++++++
 src/MESONT/pair_mesocnt_viscous.h   |  44 +++++++
 2 files changed, 232 insertions(+)
 create mode 100644 src/MESONT/pair_mesocnt_viscous.cpp
 create mode 100644 src/MESONT/pair_mesocnt_viscous.h

diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
new file mode 100644
index 0000000000..b51e7a0f07
--- /dev/null
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -0,0 +1,188 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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 author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
+#include "pair_mesocnt_viscous.h"
+
+#include "atom.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
+#include "neighbor.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+void PairMesoCNTViscous::compute(int eflag, int vflag)
+{
+  ev_init(eflag, vflag);
+
+  mesolj();
+  viscous();
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairMesoCNTViscous::coeff(int narg, char **arg)
+{
+  if (narg < 6) error->all(FLERR, "Incorrect args for pair coefficients");
+  read_file(arg[2]);
+
+  visc = utils::numeric(FLERR, arg[3], false, lmp);
+  visc_cutoff = utils::numeric(FLERR, arg[4], false, lmp);
+  visc_cutoffsq = visc_cutoff * visc_cutoff;
+
+  nend_types = narg - 5;
+
+  if (!allocated) allocate();
+
+  // end atom types
+  for (int i = 5; i < narg; i++) end_types[i - 5] = utils::inumeric(FLERR, arg[i], false, lmp);
+
+  // units, eV to energy unit conversion
+  ang = force->angstrom;
+  ang_inv = 1.0 / ang;
+  if (strcmp(update->unit_style, "lj") == 0)
+    error->all(FLERR, "Pair style mesocnt does not support lj units");
+  else if (strcmp(update->unit_style, "real") == 0)
+    eunit = 23.06054966;
+  else if (strcmp(update->unit_style, "metal") == 0)
+    eunit = 1.0;
+  else if (strcmp(update->unit_style, "si") == 0)
+    eunit = 1.6021765e-19;
+  else if (strcmp(update->unit_style, "cgs") == 0)
+    eunit = 1.6021765e-12;
+  else if (strcmp(update->unit_style, "electron") == 0)
+    eunit = 3.674932248e-2;
+  else if (strcmp(update->unit_style, "micro") == 0)
+    eunit = 1.6021765e-4;
+  else if (strcmp(update->unit_style, "nano") == 0)
+    eunit = 1.6021765e2;
+  else
+    error->all(FLERR, "Pair style mesocnt does not recognize this units style");
+  funit = eunit * ang_inv;
+
+  // potential variables
+  sig = sig_ang * ang;
+  r = r_ang * ang;
+  rsq = r * r;
+  d = 2.0 * r;
+  d_ang = 2.0 * r_ang;
+  rc = 3.0 * sig;
+  cutoff = rc + d;
+  cutoffsq = cutoff * cutoff;
+  cutoff_ang = cutoff * ang_inv;
+  cutoffsq_ang = cutoff_ang * cutoff_ang;
+  comega = 0.275 * (1.0 - 1.0 / (1.0 + 0.59 * r_ang));
+  ctheta = 0.35 + 0.0226 * (r_ang - 6.785);
+
+  // compute spline coefficients
+  spline_coeff(uinf_data, uinf_coeff, delh_uinf, uinf_points);
+  spline_coeff(gamma_data, gamma_coeff, delh_gamma, gamma_points);
+  spline_coeff(phi_data, phi_coeff, delh_phi, delpsi_phi, phi_points);
+  spline_coeff(usemi_data, usemi_coeff, delh_usemi, delxi_usemi, usemi_points);
+
+  memory->destroy(uinf_data);
+  memory->destroy(gamma_data);
+  memory->destroy(phi_data);
+  memory->destroy(usemi_data);
+
+  int ntypes = atom->ntypes;
+  for (int i = 1; i <= ntypes; i++)
+    for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairMesoCNTViscous::init_one(int /* i */, int /* j */)
+{
+  return (cutoff > visc_cutoff) ? cutoff : visc_cutoff;
+}
+
+
+/* ----------------------------------------------------------------------
+   calculates viscous damping for all interacting segments within
+   visc_cutoff
+------------------------------------------------------------------------- */
+
+void PairMesoCNTViscous::viscous()
+{
+  int i, j, ii, jj, inum, jnum;
+  double xtmp, ytmp, ztmp, delx, dely, delz;
+  double vxtmp, vytmp, vztmp;
+  double fx, fy, fz;
+  double rsq;
+  int *ilist, *jlist, *numneigh, **firstneigh;
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  int *type = atom->type;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+  
+  for (ii = 0; ii < inum; i++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    vxtmp = v[i][0];
+    vytmp = v[i][1];
+    vztmp = v[i][2];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+      
+      if (rsq < visc_cutoffsq) {
+        fx = visc * (v[j][0] - vxtmp);
+        fy = visc * (v[j][1] - vytmp);
+        fz = visc * (v[j][2] - vztmp);
+        
+        f[i][0] += fx;
+        f[i][1] += fy;
+        f[i][2] += fz;
+        
+        f[j][0] -= fx;
+        f[j][1] -= fy;
+        f[j][2] -= fz;
+      }
+    }
+  }
+}
diff --git a/src/MESONT/pair_mesocnt_viscous.h b/src/MESONT/pair_mesocnt_viscous.h
new file mode 100644
index 0000000000..c0c3d05f65
--- /dev/null
+++ b/src/MESONT/pair_mesocnt_viscous.h
@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+PairStyle(mesocnt/viscous, PairMesoCNTViscous);
+#else
+
+#ifndef LMP_PAIR_MESOCNT_VISCOUS_H
+#define LMP_PAIR_MESOCNT_VISCOUS_H
+
+#include "pair_mesocnt.h"
+
+namespace LAMMPS_NS {
+class PairMesoCNTViscous : public PairMesoCNT {
+ public:
+  using PairMesoCNT::PairMesoCNT;
+
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+
+  double init_one(int, int) override;
+
+ protected:
+  double visc;
+  double visc_cutoff, visc_cutoffsq;
+
+  void viscous();
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
+

From 36272b3267d5a987ff5477837cbb87be5aa3481c Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 11 Apr 2022 11:01:56 +0100
Subject: [PATCH 024/443] added buckling angle_style header file

---
 src/MESONT/angle_mesocnt.h | 54 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 54 insertions(+)
 create mode 100644 src/MESONT/angle_mesocnt.h

diff --git a/src/MESONT/angle_mesocnt.h b/src/MESONT/angle_mesocnt.h
new file mode 100644
index 0000000000..47e988866a
--- /dev/null
+++ b/src/MESONT/angle_mesocnt.h
@@ -0,0 +1,54 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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 ANGLE_CLASS
+AngleStyle(mesocnt, AngleMesoCNT);
+#else
+
+#ifndef LMP_ANGLE_MESOCNT_H
+#define LMP_ANGLE_MESOCNT_H
+
+#include "angle.h"
+
+namespace LAMMPS_NS {
+
+class AngleMesoCNT : public Angle {
+ public:
+  AngleMesoCNT(class LAMMPS *);
+  ~AngleMesoCNT() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  double equilibrium_angle(int) override;
+  void write_restart(FILE *) override;
+  void read_restart(FILE *) override;
+  void write_data(FILE *) override;
+  double single(int, int, int, int) override;
+
+ protected:
+  double *kh, *kb, *thetab;
+
+  virtual void allocate();
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args for angle coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/

From fd348f3a81f8b9f6e43173f3a38a256999923e0c Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 12 Apr 2022 15:28:32 +0100
Subject: [PATCH 025/443] added bending buckling angle style cpp file

---
 src/MESONT/angle_mesocnt.cpp | 294 +++++++++++++++++++++++++++++++++++
 src/MESONT/angle_mesocnt.h   |   2 +-
 2 files changed, 295 insertions(+), 1 deletion(-)
 create mode 100644 src/MESONT/angle_mesocnt.cpp

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
new file mode 100644
index 0000000000..85a45b5c7e
--- /dev/null
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -0,0 +1,294 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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 "angle_mesocnt.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "neighbor.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using MathConst::DEG2RAD;
+using MathConst::RAD2DEG;
+
+static constexpr double SMALL = 0.001;
+
+/* ---------------------------------------------------------------------- */
+
+AngleMesoCNT::AngleMesoCNT(LAMMPS *_lmp) : Angle(_lmp)
+{
+  kh = nullptr;
+  kb = nullptr;
+  thetab = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+AngleMesoCNT::~AngleMesoCNT()
+{
+  if (allocated && !copymode) {
+    memory->destroy(setflag);
+    memory->destroy(kh);
+    memory->destroy(kb);
+    memory->destroy(thetab);
+    memory->destroy(theta0);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleMesoCNT::compute(int eflag, int vflag)
+{
+  int i1, i2, i3, n, type;
+  double delx1, dely1, delz1, delx2, dely2, delz2;
+  double eangle, f1[3], f3[3];
+  double dtheta, tk;
+  double rsq1, rsq2, r1, r2, c, s, a, a11, a12, a22;
+
+  eangle = 0.0;
+  ev_init(eflag, vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **anglelist = neighbor->anglelist;
+  int nanglelist = neighbor->nanglelist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  for (n = 0; n < nanglelist; n++) {
+    i1 = anglelist[n][0];
+    i2 = anglelist[n][1];
+    i3 = anglelist[n][2];
+    type = anglelist[n][3];
+
+    // 1st bond
+
+    delx1 = x[i1][0] - x[i2][0];
+    dely1 = x[i1][1] - x[i2][1];
+    delz1 = x[i1][2] - x[i2][2];
+
+    rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1;
+    r1 = sqrt(rsq1);
+
+    // 2nd bond
+
+    delx2 = x[i3][0] - x[i2][0];
+    dely2 = x[i3][1] - x[i2][1];
+    delz2 = x[i3][2] - x[i2][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;
+
+    s = sqrt(1.0 - c * c);
+    if (s < SMALL) s = SMALL;
+    s = 1.0 / s;
+
+    // force & energy
+
+    dtheta = acos(c) - theta0[type];
+    
+    // harmonic bending
+    if (fabs(dtheta) < thetab[type]) {
+      tk = kh[type] * dtheta;
+      if (eflag) eangle = tk * dtheta;
+      a = -2.0 * tk * s;
+    }
+    // bending buckling
+    else {
+      if (eflag) eangle = kb[type] * fabs(dtheta) + thetab[type] * (kh[type] * thetab[type] - kb[type]);
+      if (dtheta < 0) a = kb[type] * s;
+      else a = -kb[type] * s;
+    }
+    a11 = a * c / rsq1;
+    a12 = -a / (r1 * r2);
+    a22 = a * c / rsq2;
+
+    f1[0] = a11 * delx1 + a12 * delx2;
+    f1[1] = a11 * dely1 + a12 * dely2;
+    f1[2] = a11 * delz1 + a12 * delz2;
+    f3[0] = a22 * delx2 + a12 * delx1;
+    f3[1] = a22 * dely2 + a12 * dely1;
+    f3[2] = a22 * delz2 + a12 * delz1;
+
+    // apply force to each of 3 atoms
+
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += f1[0];
+      f[i1][1] += f1[1];
+      f[i1][2] += f1[2];
+    }
+
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] -= f1[0] + f3[0];
+      f[i2][1] -= f1[1] + f3[1];
+      f[i2][2] -= f1[2] + f3[2];
+    }
+
+    if (newton_bond || i3 < nlocal) {
+      f[i3][0] += f3[0];
+      f[i3][1] += f3[1];
+      f[i3][2] += f3[2];
+    }
+
+    if (evflag)
+      ev_tally(i1, i2, i3, nlocal, newton_bond, eangle, f1, f3, delx1, dely1, delz1, delx2, dely2,
+               delz2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleMesoCNT::allocate()
+{
+  allocated = 1;
+  const int np1 = atom->nangletypes + 1;
+
+  memory->create(kh, np1, "angle:kh");
+  memory->create(kb, np1, "angle:kb");
+  memory->create(thetab, np1, "angle:thetab");
+  memory->create(theta0, np1, "angle:theta0");
+
+  memory->create(setflag, np1, "angle:setflag");
+  for (int i = 1; i < np1; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void AngleMesoCNT::coeff(int narg, char **arg)
+{
+  if (narg != 4) error->all(FLERR, "Incorrect args for angle coefficients");
+  if (!allocated) allocate();
+
+  int ilo, ihi;
+  utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error);
+
+  double kh_one = utils::numeric(FLERR, arg[1], false, lmp);
+  double kb_one = utils::numeric(FLERR, arg[2], false, lmp);
+  double thetab_one = utils::numeric(FLERR, arg[3], false, lmp);
+
+  // convert thetab from degrees to radians
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    kh[i] = kh_one;
+    kb[i] = kb_one;
+    thetab[i] = DEG2RAD * thetab_one;
+    theta0[i] = DEG2RAD * 180.0;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR, "Incorrect args for angle coefficients");
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleMesoCNT::equilibrium_angle(int i)
+{
+  return 180.0;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void AngleMesoCNT::write_restart(FILE *fp)
+{
+  fwrite(&kh[1], sizeof(double), atom->nangletypes, fp);
+  fwrite(&kb[1], sizeof(double), atom->nangletypes, fp);
+  fwrite(&thetab[1], sizeof(double), atom->nangletypes, fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void AngleMesoCNT::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    utils::sfread(FLERR, &kh[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
+    utils::sfread(FLERR, &kb[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
+    utils::sfread(FLERR, &thetab[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
+  }
+  MPI_Bcast(&kh[1], atom->nangletypes, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&kb[1], atom->nangletypes, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&thetab[1], atom->nangletypes, MPI_DOUBLE, 0, world);
+
+  for (int i = 1; i <= atom->nangletypes; i++) {
+    theta0[i] = 180.0;
+    setflag[i] = 1;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleMesoCNT::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp, "%d %g %g %g\n", i, kh[i], kb[i], RAD2DEG * thetab[i]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleMesoCNT::single(int type, int i1, int i2, int i3)
+{
+  double **x = atom->x;
+
+  double delx1 = x[i1][0] - x[i2][0];
+  double dely1 = x[i1][1] - x[i2][1];
+  double delz1 = x[i1][2] - x[i2][2];
+  domain->minimum_image(delx1, dely1, delz1);
+  double r1 = sqrt(delx1 * delx1 + dely1 * dely1 + delz1 * delz1);
+
+  double delx2 = x[i3][0] - x[i2][0];
+  double dely2 = x[i3][1] - x[i2][1];
+  double delz2 = x[i3][2] - x[i2][2];
+  domain->minimum_image(delx2, dely2, delz2);
+  double r2 = sqrt(delx2 * delx2 + dely2 * dely2 + delz2 * delz2);
+
+  double c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2;
+  c /= r1 * r2;
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  double dtheta = acos(c) - theta0[type];
+  
+  // harmonic bending
+  if (dtheta < thetab[type]) {
+    double tk = kh[type] * dtheta;
+    return tk * dtheta;
+  }
+  // bending buckling
+  else return kb[type] * dtheta + thetab[type] * (kh[type] * thetab[type] - kb[type]);
+}
diff --git a/src/MESONT/angle_mesocnt.h b/src/MESONT/angle_mesocnt.h
index 47e988866a..34960e4de8 100644
--- a/src/MESONT/angle_mesocnt.h
+++ b/src/MESONT/angle_mesocnt.h
@@ -35,7 +35,7 @@ class AngleMesoCNT : public Angle {
   double single(int, int, int, int) override;
 
  protected:
-  double *kh, *kb, *thetab;
+  double *kh, *kb, *thetab, *theta0;
 
   virtual void allocate();
 };

From ac00cdb67f1189356edd3cccf107b1f8d41c7dab Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 20 Apr 2022 16:09:38 +0100
Subject: [PATCH 026/443] fixed typo in viscous loop increment

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

diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index b51e7a0f07..46e8f289e3 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -150,7 +150,7 @@ void PairMesoCNTViscous::viscous()
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
   
-  for (ii = 0; ii < inum; i++) {
+  for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     xtmp = x[i][0];
     ytmp = x[i][1];

From 95269980dd2d25f59ee41515cd053dc2bee11620 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 29 Apr 2022 15:28:07 +0100
Subject: [PATCH 027/443] viscosity changed to two piecewise linear regimes +
 weighted chain approach for velocity

---
 src/MESONT/pair_mesocnt.cpp         |   1 +
 src/MESONT/pair_mesocnt_viscous.cpp | 452 ++++++++++++++++++++++++----
 src/MESONT/pair_mesocnt_viscous.h   |   7 +-
 3 files changed, 388 insertions(+), 72 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 20de200cc0..4fe99fbe94 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -1534,6 +1534,7 @@ void PairMesoCNT::geometry(const double *r1, const double *r2, const double *p1,
 
 /* ----------------------------------------------------------------------
    weight for substitute CNT chain
+   computes gradients with respect to positions
 ------------------------------------------------------------------------- */
 
 inline void PairMesoCNT::weight(const double *r1, const double *r2, const double *p1,
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 46e8f289e3..9d8e72b443 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -21,6 +21,7 @@
 #include "atom.h"
 #include "error.h"
 #include "force.h"
+#include "math_extra.h"
 #include "memory.h"
 #include "neigh_list.h"
 #include "neighbor.h"
@@ -30,15 +31,348 @@
 #include <cstring>
 
 using namespace LAMMPS_NS;
+using namespace MathExtra;
+
+#define RHOMIN 10.0
 
 /* ---------------------------------------------------------------------- */
 
 void PairMesoCNTViscous::compute(int eflag, int vflag)
 {
   ev_init(eflag, vflag);
+  
+  int i, j, k, i1, i2, j1, j2;
+  int endflag, endindex;
+  int clen, numchain;
+  int *end, *nchain;
+  int **chain;
+  double fend, lp, scale, sumw, sumw_inv;
+  double evdwl, evdwl_chain;
+  double vtot, fvisc_tot;
+  double *r1, *r2, *q1, *q2, *qe;
+  double *vr1, *vr2, *vq1, *vq2;
+  double vr[3], vp1[3], vp2[3], vp[3], vrel[3], fvisc[3];
+  double ftotal[3], ftorque[3], torque[3], delr1[3], delr2[3], delqe[3];
+  double t1[3], t2[3], t3[3];
+  double dr1_sumw[3], dr2_sumw[3];
+  double dr1_w[3], dr2_w[3], dq1_w[3], dq2_w[3];
+  double fgrad_r1_p1[3], fgrad_r1_p2[3], fgrad_r2_p1[3], fgrad_r2_p2[3];
+  double fgrad_q_p1[3], fgrad_q_p2[3];
+  double q1_dr1_w[3][3], q1_dr2_w[3][3], q2_dr1_w[3][3], q2_dr2_w[3][3];
+  double dr1_p1[3][3], dr1_p2[3][3], dr2_p1[3][3], dr2_p2[3][3];
+  double dq_p1[3][3], dq_p2[3][3];
+  double temp[3][3];
 
-  mesolj();
-  viscous();
+  evdwl = 0.0;
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  int **bondlist = neighbor->bondlist;
+  int nbondlist = neighbor->nbondlist;
+
+  // update bond neighbor list when necessary
+
+  if (update->ntimestep == neighbor->lastcall) bond_neigh();
+
+  // iterate over all bonds
+
+  for (i = 0; i < nbondlist; i++) {
+    i1 = bondlist[i][0];
+    i2 = bondlist[i][1];
+
+    r1 = x[i1];
+    r2 = x[i2];
+
+    vr1 = v[i1];
+    vr2 = v[i2];
+    add3(vr1, vr2, vr);
+    scale3(0.5, vr);
+
+    numchain = numchainlist[i];
+    end = endlist[i];
+    nchain = nchainlist[i];
+    chain = chainlist[i];
+
+    // iterate over all neighbouring chains
+
+    for (j = 0; j < numchain; j++) {
+      clen = nchain[j];
+      if (clen < 2) continue;
+
+      // assign end position
+
+      endflag = end[j];
+      if (endflag == 1) {
+        endindex = chain[j][0];
+        qe = x[endindex];
+      } else if (endflag == 2) {
+        endindex = chain[j][clen - 1];
+        qe = x[endindex];
+      }
+
+      // compute substitute straight (semi-)infinite CNT
+
+      zero3(p1);
+      zero3(p2);
+      zero3(dr1_sumw);
+      zero3(dr2_sumw);
+      zero3(vp1);
+      zero3(vp2);
+      zeromat3(q1_dr1_w);
+      zeromat3(q2_dr1_w);
+      zeromat3(q1_dr2_w);
+      zeromat3(q2_dr2_w);
+      for (k = 0; k < clen; k++) {
+        wnode[k] = 0.0;
+        zero3(dq_w[k]);
+        zeromat3(q1_dq_w[k]);
+        zeromat3(q2_dq_w[k]);
+      }
+      sumw = 0.0;
+
+      for (k = 0; k < clen - 1; k++) {
+        j1 = chain[j][k];
+        j2 = chain[j][k + 1];
+        j1 &= NEIGHMASK;
+        j2 &= NEIGHMASK;
+        q1 = x[j1];
+        q2 = x[j2];
+        vq1 = v[j1];
+        vq2 = v[j2];
+
+        weight(r1, r2, q1, q2, w[k], dr1_w, dr2_w, dq1_w, dq2_w);
+
+        if (w[k] == 0.0) {
+          if (endflag == 1 && k == 0)
+            endflag = 0;
+          else if (endflag == 2 && k == clen - 2)
+            endflag = 0;
+          continue;
+        }
+
+        sumw += w[k];
+        wnode[k] += w[k];
+        wnode[k + 1] += w[k];
+
+        scaleadd3(w[k], q1, p1, p1);
+        scaleadd3(w[k], q2, p2, p2);
+        
+        // weighted velocity for friction
+
+        scaleadd3(w[k], vq1, vp1, vp1);
+        scaleadd3(w[k], vq2, vp2, vp2);
+
+        // weight gradient terms
+
+        add3(dr1_w, dr1_sumw, dr1_sumw);
+        add3(dr2_w, dr2_sumw, dr2_sumw);
+
+        outer3(q1, dr1_w, temp);
+        plus3(temp, q1_dr1_w, q1_dr1_w);
+        outer3(q2, dr1_w, temp);
+        plus3(temp, q2_dr1_w, q2_dr1_w);
+        outer3(q1, dr2_w, temp);
+        plus3(temp, q1_dr2_w, q1_dr2_w);
+        outer3(q2, dr2_w, temp);
+        plus3(temp, q2_dr2_w, q2_dr2_w);
+
+        add3(dq1_w, dq_w[k], dq_w[k]);
+        add3(dq2_w, dq_w[k + 1], dq_w[k + 1]);
+
+        outer3(q1, dq1_w, temp);
+        plus3(temp, q1_dq_w[k], q1_dq_w[k]);
+        outer3(q1, dq2_w, temp);
+        plus3(temp, q1_dq_w[k + 1], q1_dq_w[k + 1]);
+        outer3(q2, dq1_w, temp);
+        plus3(temp, q2_dq_w[k], q2_dq_w[k]);
+        outer3(q2, dq2_w, temp);
+        plus3(temp, q2_dq_w[k + 1], q2_dq_w[k + 1]); 
+      }
+
+      if (sumw == 0.0) continue;
+
+      sumw_inv = 1.0 / sumw;
+      scale3(sumw_inv, p1);
+      scale3(sumw_inv, p2);
+
+      // compute geometry and forces
+
+      // infinite CNT case
+
+      if (endflag == 0) {
+        geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
+        if (param[0] > cutoff) continue;
+        finf(param, evdwl, flocal);
+
+        // semi-infinite CNT case with end at start of chain
+
+      } else if (endflag == 1) {
+        geometry(r1, r2, p1, p2, qe, p, m, param, basis);
+        if (param[0] > cutoff) continue;
+        fsemi(param, evdwl, fend, flocal);
+
+        // semi-infinite CNT case with end at end of chain
+
+      } else {
+        geometry(r1, r2, p2, p1, qe, p, m, param, basis);
+        if (param[0] > cutoff) continue;
+        fsemi(param, evdwl, fend, flocal);
+      }
+
+      evdwl *= 0.5;
+
+      // transform to global coordinate system
+
+      matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+      matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+      
+      // mean chain velocity and relative velocity
+
+      add3(vp1, vp2, vp);
+      scale3(0.5*sumw_inv, vp);
+      sub3(vp, vr, vrel);
+
+      // friction forces
+
+      vtot = len3(vrel);
+      if (vtot < vswitch) scale3(0.25*a1, vrel, fvisc);
+      else {
+        fvisc_tot = b2 / vtot - a2;
+        if (fvisc_tot < 0.0) zero3(fvisc);
+        else scale3(0.25*fvisc_tot, vrel, fvisc);
+      }
+
+      add3(fvisc, f[i1], f[i1]);
+      add3(fvisc, f[i2], f[i2]);
+
+      // forces acting on approximate chain
+
+      add3(fglobal[0], fglobal[1], ftotal);
+      if (endflag) scaleadd3(fend, m, ftotal, ftotal);
+      scale3(-0.5, ftotal);
+
+      sub3(r1, p, delr1);
+      sub3(r2, p, delr2);
+      cross3(delr1, fglobal[0], t1);
+      cross3(delr2, fglobal[1], t2);
+      add3(t1, t2, torque);
+
+      // additional torque contribution from chain end
+
+      if (endflag) {
+        sub3(qe, p, delqe);
+        cross3(delqe, m, t3);
+        scale3(fend, t3);
+        add3(t3, torque, torque);
+      }
+
+      cross3(torque, m, ftorque);
+      lp = param[5] - param[4];
+      scale3(1.0 / lp, ftorque);
+
+      if (endflag == 2) {
+        add3(ftotal, ftorque, fglobal[3]);
+        sub3(ftotal, ftorque, fglobal[2]);
+      } else {
+        add3(ftotal, ftorque, fglobal[2]);
+        sub3(ftotal, ftorque, fglobal[3]);
+      }
+
+      scale3(0.5, fglobal[0]);
+      scale3(0.5, fglobal[1]);
+      scale3(0.5, fglobal[2]);
+      scale3(0.5, fglobal[3]);
+
+      // weight gradient terms acting on current segment
+
+      outer3(p1, dr1_sumw, temp);
+      minus3(q1_dr1_w, temp, dr1_p1);
+      outer3(p2, dr1_sumw, temp);
+      minus3(q2_dr1_w, temp, dr1_p2);
+      outer3(p1, dr2_sumw, temp);
+      minus3(q1_dr2_w, temp, dr2_p1);
+      outer3(p2, dr2_sumw, temp);
+      minus3(q2_dr2_w, temp, dr2_p2);
+
+      transpose_matvec(dr1_p1, fglobal[2], fgrad_r1_p1);
+      transpose_matvec(dr1_p2, fglobal[3], fgrad_r1_p2);
+      transpose_matvec(dr2_p1, fglobal[2], fgrad_r2_p1);
+      transpose_matvec(dr2_p2, fglobal[3], fgrad_r2_p2);
+
+      // add forces to nodes in current segment
+
+      add3(fglobal[0], f[i1], f[i1]);
+      add3(fglobal[1], f[i2], f[i2]);
+
+      scaleadd3(sumw_inv, fgrad_r1_p1, f[i1], f[i1]);
+      scaleadd3(sumw_inv, fgrad_r1_p2, f[i1], f[i1]);
+      scaleadd3(sumw_inv, fgrad_r2_p1, f[i2], f[i2]);
+      scaleadd3(sumw_inv, fgrad_r2_p2, f[i2], f[i2]);
+
+      // add forces in approximate chain
+
+      for (k = 0; k < clen - 1; k++) {
+        if (w[k] == 0.0) continue;
+        j1 = chain[j][k];
+        j2 = chain[j][k + 1];
+        j1 &= NEIGHMASK;
+        j2 &= NEIGHMASK;
+        scale = w[k] * sumw_inv;
+        scaleadd3(scale, fglobal[2], f[j1], f[j1]);
+        scaleadd3(scale, fglobal[3], f[j2], f[j2]);
+      
+        // friction forces
+        
+        scaleadd3(-scale, fvisc, f[j1], f[j1]);
+        scaleadd3(-scale, fvisc, f[j2], f[j2]);
+      }
+
+      // weight gradient terms acting on approximate chain
+      // iterate over nodes instead of segments
+
+      for (k = 0; k < clen; k++) {
+        if (wnode[k] == 0.0) continue;
+        j1 = chain[j][k];
+        j1 &= NEIGHMASK;
+
+        outer3(p1, dq_w[k], temp);
+        minus3(q1_dq_w[k], temp, dq_p1);
+        outer3(p2, dq_w[k], temp);
+        minus3(q2_dq_w[k], temp, dq_p2);
+
+        transpose_matvec(dq_p1, fglobal[2], fgrad_q_p1);
+        transpose_matvec(dq_p2, fglobal[3], fgrad_q_p2);
+
+        scaleadd3(sumw_inv, fgrad_q_p1, f[j1], f[j1]);
+        scaleadd3(sumw_inv, fgrad_q_p2, f[j1], f[j1]);
+      }
+
+      // force on node at CNT end
+
+      if (endflag) scaleadd3(0.5 * fend, m, f[endindex], f[endindex]);
+
+      // compute energy
+
+      if (eflag_either) {
+        if (eflag_global) eng_vdwl += evdwl;
+        if (eflag_atom) {
+          eatom[i1] += 0.25 * evdwl;
+          eatom[i2] += 0.25 * evdwl;
+          for (k = 0; k < clen - 1; k++) {
+            if (w[k] == 0.0) continue;
+            j1 = chain[j][k];
+            j2 = chain[j][k + 1];
+            j1 &= NEIGHMASK;
+            j2 &= NEIGHMASK;
+            evdwl_chain = 0.5 * w[k] * sumw_inv * evdwl;
+            eatom[j1] += evdwl_chain;
+            eatom[j2] += evdwl_chain;
+          }
+        }
+      }
+    }
+  }
 
   if (vflag_fdotr) virial_fdotr_compute();
 }
@@ -52,16 +386,18 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
   if (narg < 6) error->all(FLERR, "Incorrect args for pair coefficients");
   read_file(arg[2]);
 
-  visc = utils::numeric(FLERR, arg[3], false, lmp);
-  visc_cutoff = utils::numeric(FLERR, arg[4], false, lmp);
-  visc_cutoffsq = visc_cutoff * visc_cutoff;
+  a1 = utils::numeric(FLERR, arg[3], false, lmp);
+  a2 = utils::numeric(FLERR, arg[4], false, lmp);
+  vswitch = utils::numeric(FLERR, arg[5], false, lmp);
+  
+  b2 = (a1 + a2) * vswitch;
 
-  nend_types = narg - 5;
+  nend_types = narg - 6;
 
   if (!allocated) allocate();
 
   // end atom types
-  for (int i = 5; i < narg; i++) end_types[i - 5] = utils::inumeric(FLERR, arg[i], false, lmp);
+  for (int i = 6; i < narg; i++) end_types[i - 6] = utils::inumeric(FLERR, arg[i], false, lmp);
 
   // units, eV to energy unit conversion
   ang = force->angstrom;
@@ -116,73 +452,57 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
     for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
 }
 
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairMesoCNTViscous::init_one(int /* i */, int /* j */)
-{
-  return (cutoff > visc_cutoff) ? cutoff : visc_cutoff;
-}
-
 
 /* ----------------------------------------------------------------------
-   calculates viscous damping for all interacting segments within
-   visc_cutoff
+   weight for substitute CNT chain
 ------------------------------------------------------------------------- */
 
-void PairMesoCNTViscous::viscous()
+inline void PairMesoCNT::weight(const double *r1, const double *r2, const double *p1,
+                                const double *p2, double &w, double *dr1_w, double *dr2_w,
+                                double *dp1_w, double *dp2_w)
 {
-  int i, j, ii, jj, inum, jnum;
-  double xtmp, ytmp, ztmp, delx, dely, delz;
-  double vxtmp, vytmp, vztmp;
-  double fx, fy, fz;
-  double rsq;
-  int *ilist, *jlist, *numneigh, **firstneigh;
+  double dr, dp, rhoc, rhomin, rho, frac, arg, factor;
+  double r[3], p[3];
+  double dr_rho[3], dr_rhoc[3], dp_rhoc[3];
 
-  double **x = atom->x;
-  double **v = atom->v;
-  double **f = atom->f;
-  int *type = atom->type;
+  add3(r1, r2, r);
+  add3(p1, p2, p);
+  scale3(0.5, r);
+  scale3(0.5, p);
 
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-  
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    vxtmp = v[i][0];
-    vytmp = v[i][1];
-    vztmp = v[i][2];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
+  dr = sqrt(0.25 * distsq3(r1, r2) + rsq);
+  dp = sqrt(0.25 * distsq3(p1, p2) + rsq);
+  rhoc = dr + dp + rc;
+  rhomin = RHOMIN * ang;
+  rho = sqrt(distsq3(r, p));
 
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
+  frac = 1.0 / (rhoc - rhomin);
+  arg = frac * (rho - rhomin);
+  w = s(arg);
 
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx * delx + dely * dely + delz * delz;
-      
-      if (rsq < visc_cutoffsq) {
-        fx = visc * (v[j][0] - vxtmp);
-        fy = visc * (v[j][1] - vytmp);
-        fz = visc * (v[j][2] - vztmp);
-        
-        f[i][0] += fx;
-        f[i][1] += fy;
-        f[i][2] += fz;
-        
-        f[j][0] -= fx;
-        f[j][1] -= fy;
-        f[j][2] -= fz;
-      }
-    }
+  if (w == 0.0 || w == 1.0) {
+    zero3(dr1_w);
+    zero3(dr2_w);
+    zero3(dp1_w);
+    zero3(dp2_w);
+  } else {
+    factor = ds(arg) * frac;
+
+    sub3(r, p, dr_rho);
+    sub3(r1, r2, dr_rhoc);
+    sub3(p1, p2, dp_rhoc);
+    scale3(0.5 / rho, dr_rho);
+    scale3(0.25 / dr, dr_rhoc);
+    scale3(0.25 / dp, dp_rhoc);
+
+    scaleadd3(-arg, dr_rhoc, dr_rho, dr1_w);
+    scaleadd3(arg, dr_rhoc, dr_rho, dr2_w);
+    negate3(dr_rho);
+    scaleadd3(-arg, dp_rhoc, dr_rho, dp1_w);
+    scaleadd3(arg, dp_rhoc, dr_rho, dp2_w);
+    scale3(factor, dr1_w);
+    scale3(factor, dr2_w);
+    scale3(factor, dp1_w);
+    scale3(factor, dp2_w);
   }
 }
diff --git a/src/MESONT/pair_mesocnt_viscous.h b/src/MESONT/pair_mesocnt_viscous.h
index c0c3d05f65..3c86329479 100644
--- a/src/MESONT/pair_mesocnt_viscous.h
+++ b/src/MESONT/pair_mesocnt_viscous.h
@@ -28,13 +28,8 @@ class PairMesoCNTViscous : public PairMesoCNT {
   void compute(int, int) override;
   void coeff(int, char **) override;
 
-  double init_one(int, int) override;
-
  protected:
-  double visc;
-  double visc_cutoff, visc_cutoffsq;
-
-  void viscous();
+  double a1, a2, b2, vswitch;
 };
 
 }    // namespace LAMMPS_NS

From a7b6dc7b5954077cd3da19a3c77798eca683739b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 30 Apr 2022 19:03:28 -0400
Subject: [PATCH 028/443] initial implementation of minimizer support in fix
 shake/rattle

---
 doc/src/fix_shake.rst           |  27 ++--
 src/KOKKOS/fix_shake_kokkos.cpp |  15 +-
 src/RIGID/fix_rattle.cpp        | 104 ++++++--------
 src/RIGID/fix_shake.cpp         | 233 ++++++++++++++++++++++----------
 src/RIGID/fix_shake.h           |  15 +-
 src/fix_restrain.cpp            |  21 ++-
 6 files changed, 249 insertions(+), 166 deletions(-)

diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst
index f0c847cb5e..d723f28fc0 100644
--- a/doc/src/fix_shake.rst
+++ b/doc/src/fix_shake.rst
@@ -33,12 +33,14 @@ Syntax
        *m* value = one or more mass values
 
 * zero or more keyword/value pairs may be appended
-* keyword = *mol*
+* keyword = *mol* or *kbond*
 
   .. parsed-literal::
 
        *mol* value = template-ID
          template-ID = ID of molecule template specified in a separate :doc:`molecule <molecule>` command
+       *kbond* value = force constant
+         force constant = force constant used to apply a restraint force when used during minimization
 
 Examples
 """"""""
@@ -152,17 +154,23 @@ for.
 
 ----------
 
-The *mol* keyword should be used when other commands, such as :doc:`fix deposit <fix_deposit>` or :doc:`fix pour <fix_pour>`, add molecules
+The *mol* keyword should be used when other commands, such as :doc:`fix
+deposit <fix_deposit>` or :doc:`fix pour <fix_pour>`, add molecules
 on-the-fly during a simulation, and you wish to constrain the new
 molecules via SHAKE.  You specify a *template-ID* previously defined
 using the :doc:`molecule <molecule>` command, which reads a file that
 defines the molecule.  You must use the same *template-ID* that the
 command adding molecules uses.  The coordinates, atom types, special
-bond restrictions, and SHAKE info can be specified in the molecule
-file.  See the :doc:`molecule <molecule>` command for details.  The only
+bond restrictions, and SHAKE info can be specified in the molecule file.
+See the :doc:`molecule <molecule>` command for details.  The only
 settings required to be in this file (by this command) are the SHAKE
 info of atoms in the molecule.
 
+The *kbond* keyword allows to set the restraint force constant when
+fix shake or fix rattle are used during minimization. In that case
+the constraint algorithms are **not** applied and restraint
+forces are used instead to help maintaining the geometries.
+
 ----------
 
 .. include:: accel_styles.rst
@@ -205,8 +213,10 @@ setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
 No global or per-atom quantities are stored by these fixes for access
 by various :doc:`output commands <Howto_output>`.  No parameter of
 these fixes can be used with the *start/stop* keywords of the
-:doc:`run <run>` command.  These fixes are not invoked during
-:doc:`energy minimization <minimize>`.
+:doc:`run <run>` command.
+
+When used during minimization, the SHAKE or RATTLE algorithms are **not**
+applied.  Strong restraint forces are applied instead.
 
 Restrictions
 """"""""""""
@@ -232,13 +242,14 @@ make a linear molecule rigid.
 Related commands
 """"""""""""""""
 
-none
+`fix rigid <fix_rigid>`, `fix ehex <fix_ehex>`,
+`fix nve/manifold/rattle <fix_nve_manifold_rattle>`
 
 
 Default
 """""""
 
-none
+kbond = 1.0e6
 
 ----------
 
diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp
index a24c47c1e2..5ed8cfccb3 100644
--- a/src/KOKKOS/fix_shake_kokkos.cpp
+++ b/src/KOKKOS/fix_shake_kokkos.cpp
@@ -12,12 +12,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <cmath>
-#include <cstdlib>
-#include <cstring>
-#include <cstdio>
 #include "fix_shake_kokkos.h"
+
 #include "fix_rattle.h"
 #include "atom_kokkos.h"
 #include "atom_vec.h"
@@ -38,6 +34,9 @@
 #include "kokkos.h"
 #include "atom_masks.h"
 
+#include <cmath>
+#include <cstring>
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
@@ -292,7 +291,7 @@ void FixShakeKokkos<DeviceType>::pre_neighbor()
 
   if (h_error_flag() == 1) {
     error->one(FLERR,"Shake atoms missing on proc "
-                                 "{} at step {}",me,update->ntimestep);
+                                 "{} at step {}",comm->me,update->ntimestep);
   }
 }
 
@@ -341,7 +340,7 @@ void FixShakeKokkos<DeviceType>::post_force(int vflag)
   // communicate results if necessary
 
   unconstrained_update();
-  if (nprocs > 1) comm->forward_comm(this);
+  if (comm->nprocs > 1) comm->forward_comm(this);
   k_xshake.sync<DeviceType>();
 
   // virial setup
@@ -1702,7 +1701,7 @@ void FixShakeKokkos<DeviceType>::correct_coordinates(int vflag) {
 
   double **xtmp = xshake;
   xshake = x;
-  if (nprocs > 1) {
+  if (comm->nprocs > 1) {
     forward_comm_device = 0;
     comm->forward_comm(this);
     forward_comm_device = 1;
diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp
index afe08415c3..1d6336712b 100644
--- a/src/RIGID/fix_rattle.cpp
+++ b/src/RIGID/fix_rattle.cpp
@@ -81,7 +81,7 @@ FixRattle::~FixRattle()
 {
   memory->destroy(vp);
 
-  if (RATTLE_DEBUG) {
+#if RATTLE_DEBUG
 
     // communicate maximum distance error
 
@@ -91,13 +91,11 @@ FixRattle::~FixRattle()
     MPI_Reduce(&derr_max, &global_derr_max, 1 , MPI_DOUBLE, MPI_MAX, 0, world);
     MPI_Reduce(&verr_max, &global_verr_max, 1 , MPI_DOUBLE, MPI_MAX, 0, world);
 
-    MPI_Comm_rank (world, &npid); // Find out process rank
-
-    if (npid == 0 && screen) {
+    if (comm->me == 0 && screen) {
       fprintf(screen, "RATTLE: Maximum overall relative position error ( (r_ij-d_ij)/d_ij ): %.10g\n", global_derr_max);
       fprintf(screen, "RATTLE: Maximum overall absolute velocity error (r_ij * v_ij): %.10g\n", global_verr_max);
     }
-  }
+#endif
 }
 
 /* ---------------------------------------------------------------------- */
@@ -110,7 +108,10 @@ int FixRattle::setmask()
   mask |= POST_FORCE_RESPA;
   mask |= FINAL_INTEGRATE;
   mask |= FINAL_INTEGRATE_RESPA;
-  if (RATTLE_DEBUG) mask |= END_OF_STEP;
+  mask |= MIN_POST_FORCE;
+#if RATTLE_DEBUG
+  mask |= END_OF_STEP;
+#endif
   return mask;
 }
 
@@ -156,7 +157,7 @@ void FixRattle::post_force(int vflag)
 
   // communicate the unconstrained velocities
 
-  if (nprocs > 1) {
+  if (comm->nprocs > 1) {
     comm_mode = VP;
     comm->forward_comm(this);
   }
@@ -188,7 +189,7 @@ void FixRattle::post_force_respa(int vflag, int ilevel, int /*iloop*/)
 
   // communicate the unconstrained velocities
 
-  if (nprocs > 1) {
+  if (comm->nprocs > 1) {
     comm_mode = VP;
     comm->forward_comm(this);
   }
@@ -718,7 +719,7 @@ void FixRattle::unpack_forward_comm(int n, int first, double *buf)
 
 void FixRattle::shake_end_of_step(int vflag) {
 
-  if (nprocs > 1) {
+  if (comm->nprocs > 1) {
     comm_mode = V;
     comm->forward_comm(this);
   }
@@ -738,7 +739,6 @@ void FixRattle::correct_coordinates(int vflag) {
   FixShake::correct_coordinates(vflag);
 }
 
-
 /* ----------------------------------------------------------------------
    Remove the velocity component along any bond.
 ------------------------------------------------------------------------- */
@@ -759,7 +759,7 @@ void FixRattle::correct_velocities() {
 
   // communicate the unconstrained velocities
 
-  if (nprocs > 1) {
+  if (comm->nprocs > 1) {
     comm_mode = VP;
     comm->forward_comm(this);
   }
@@ -769,14 +769,13 @@ void FixRattle::correct_velocities() {
   int m;
   for (int i = 0; i < nlist; i++) {
     m = list[i];
-    if      (shake_flag[m] == 2)        vrattle2(m);
-    else if (shake_flag[m] == 3)        vrattle3(m);
-    else if (shake_flag[m] == 4)        vrattle4(m);
-    else                                vrattle3angle(m);
+    if      (shake_flag[m] == 2)  vrattle2(m);
+    else if (shake_flag[m] == 3)  vrattle3(m);
+    else if (shake_flag[m] == 4)  vrattle4(m);
+    else                          vrattle3angle(m);
   }
 }
 
-
 /* ----------------------------------------------------------------------
    DEBUGGING methods
    The functions below allow you to check whether the
@@ -788,16 +787,16 @@ void FixRattle::correct_velocities() {
 
 void FixRattle::end_of_step()
 {
-  if (nprocs > 1) {
-       comm_mode = V;
-       comm->forward_comm(this);
+  if (comm->nprocs > 1) {
+    comm_mode = V;
+    comm->forward_comm(this);
   }
-  if (!check_constraints(v, RATTLE_TEST_POS, RATTLE_TEST_VEL) && RATTLE_RAISE_ERROR) {
+#if RATTLE_RAISE_ERROR
+  if (!check_constraints(v, RATTLE_TEST_POS, RATTLE_TEST_VEL))
     error->one(FLERR, "Rattle failed ");
-  }
+#endif
 }
 
-
 /* ---------------------------------------------------------------------- */
 
 bool FixRattle::check_constraints(double **v, bool checkr, bool checkv)
@@ -807,12 +806,11 @@ bool FixRattle::check_constraints(double **v, bool checkr, bool checkv)
   int i=0;
   while (i < nlist && ret) {
     m = list[i];
-    if      (shake_flag[m] == 2)     ret =   check2(v,m,checkr,checkv);
-    else if (shake_flag[m] == 3)     ret =   check3(v,m,checkr,checkv);
-    else if (shake_flag[m] == 4)     ret =   check4(v,m,checkr,checkv);
-    else                             ret =   check3angle(v,m,checkr,checkv);
+    if      (shake_flag[m] == 2)     ret = check2(v,m,checkr,checkv);
+    else if (shake_flag[m] == 3)     ret = check3(v,m,checkr,checkv);
+    else if (shake_flag[m] == 4)     ret = check4(v,m,checkr,checkv);
+    else                             ret = check3angle(v,m,checkr,checkv);
     i++;
-    if (!RATTLE_RAISE_ERROR)         ret = true;
   }
   return ret;
 }
@@ -834,14 +832,10 @@ bool FixRattle::check2(double **v, int m, bool checkr, bool checkv)
   MathExtra::sub3(v[i1],v[i0],v01);
 
   stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol));
-  if (!stat)
-     error->one(FLERR,"Coordinate constraints are not satisfied "
-                "up to desired tolerance ");
+  if (!stat) error->one(FLERR,"Coordinate constraints are not satisfied up to desired tolerance ");
 
   stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol));
-  if (!stat)
-     error->one(FLERR,"Velocity constraints are not satisfied "
-                "up to desired tolerance ");
+  if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance ");
   return stat;
 }
 
@@ -871,15 +865,11 @@ bool FixRattle::check3(double **v, int m, bool checkr, bool checkv)
 
   stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol ||
                       fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol));
-  if (!stat)
-     error->one(FLERR,"Coordinate constraints are not satisfied "
-                "up to desired tolerance ");
+  if (!stat) error->one(FLERR,"Coordinate constraints are not satisfied up to desired tolerance ");
 
   stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol ||
                       fabs(MathExtra::dot3(r02,v02)) > tol));
-  if (!stat)
-     error->one(FLERR,"Velocity constraints are not satisfied "
-                "up to desired tolerance ");
+  if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance ");
   return stat;
 }
 
@@ -914,16 +904,12 @@ bool FixRattle::check4(double **v, int m, bool checkr, bool checkv)
   stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol ||
                       fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol ||
                       fabs(sqrt(MathExtra::dot3(r03,r03))-bond3) > tol));
-  if (!stat)
-     error->one(FLERR,"Coordinate constraints are not satisfied "
-                "up to desired tolerance ");
+  if (!stat) error->one(FLERR,"Coordinate constraints are not satisfied up to desired tolerance ");
 
   stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol ||
                       fabs(MathExtra::dot3(r02,v02)) > tol ||
                       fabs(MathExtra::dot3(r03,v03)) > tol));
-  if (!stat)
-     error->one(FLERR,"Velocity constraints are not satisfied "
-                "up to desired tolerance ");
+  if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance ");
   return stat;
 }
 
@@ -954,25 +940,19 @@ bool FixRattle::check3angle(double **v, int m, bool checkr, bool checkv)
   MathExtra::sub3(v[i2],v[i0],v02);
   MathExtra::sub3(v[i2],v[i1],v12);
 
-
-
   double db1 = fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1);
   double db2 = fabs(sqrt(MathExtra::dot3(r02,r02))-bond2);
   double db12 = fabs(sqrt(MathExtra::dot3(r12,r12))-bond12);
 
-
-  stat = !(checkr && (db1 > tol ||
-                      db2 > tol ||
-                      db12 > tol));
+  stat = !(checkr && (db1 > tol || db2 > tol || db12 > tol));
 
   if (derr_max < db1/bond1)    derr_max = db1/bond1;
   if (derr_max < db2/bond2)    derr_max = db2/bond2;
   if (derr_max < db12/bond12)  derr_max = db12/bond12;
 
-
-  if (!stat && RATTLE_RAISE_ERROR)
-     error->one(FLERR,"Coordinate constraints are not satisfied "
-                "up to desired tolerance ");
+#if RATTLE_RAISE_ERROR
+  if (!stat) error->one(FLERR,"Coordinate constraints are not satisfied up to desired tolerance ");
+#endif
 
   double dv1 = fabs(MathExtra::dot3(r01,v01));
   double dv2 = fabs(MathExtra::dot3(r02,v02));
@@ -982,16 +962,10 @@ bool FixRattle::check3angle(double **v, int m, bool checkr, bool checkv)
   if (verr_max < dv2)    verr_max = dv2;
   if (verr_max < dv12)   verr_max = dv12;
 
+  stat = !(checkv && (dv1 > tol || dv2 > tol || dv12> tol));
 
-  stat = !(checkv && (dv1 > tol ||
-                      dv2 > tol ||
-                      dv12> tol));
-
-
-  if (!stat && RATTLE_RAISE_ERROR)
-     error->one(FLERR,"Velocity constraints are not satisfied "
-                "up to desired tolerance!");
-
-
+#if RATTLE_RAISE_ERROR
+  if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance!");
+#endif
   return stat;
 }
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index d74f72fb69..41d8c1599c 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -41,8 +41,8 @@ using namespace MathConst;
 
 #define RVOUS 1   // 0 for irregular, 1 for all2all
 
-#define BIG 1.0e20
-#define MASSDELTA 0.1
+static constexpr double BIG = 1.0e20;
+static constexpr double MASSDELTA = 0.1;
 
 /* ---------------------------------------------------------------------- */
 
@@ -57,21 +57,20 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   a_count_all(nullptr), a_ave(nullptr), a_max(nullptr), a_min(nullptr), a_ave_all(nullptr),
   a_max_all(nullptr), a_min_all(nullptr), atommols(nullptr), onemols(nullptr)
 {
-  MPI_Comm_rank(world,&me);
-  MPI_Comm_size(world,&nprocs);
-
+  energy_global_flag = energy_peratom_flag = 1;
   virial_global_flag = virial_peratom_flag = 1;
-  thermo_virial = 1;
+  thermo_energy = thermo_virial = 1;
   create_attribute = 1;
   dof_flag = 1;
   stores_ids = 1;
   centroidstressflag = CENTROID_AVAIL;
+  next_output = -1;
 
   // error check
 
   molecular = atom->molecular;
   if (molecular == Atom::ATOMIC)
-    error->all(FLERR,"Cannot use fix shake with non-molecular system");
+    error->all(FLERR,"Cannot use fix {} with non-molecular system", style);
 
   // perform initial allocation of atom-based arrays
   // register with Atom class
@@ -92,8 +91,9 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   comm_forward = 3;
 
   // parse SHAKE args
+  auto mystyle = fmt::format("fix {}",style);
 
-  if (narg < 8) error->all(FLERR,"Illegal fix shake command");
+  if (narg < 8) utils::missing_cmd_args(FLERR,mystyle, error);
 
   tolerance = utils::numeric(FLERR,arg[3],false,lmp);
   max_iter = utils::inumeric(FLERR,arg[4],false,lmp);
@@ -133,49 +133,55 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
     else if (mode == 'b') {
       int i = utils::inumeric(FLERR,arg[next],false,lmp);
       if (i < 1 || i > atom->nbondtypes)
-        error->all(FLERR,"Invalid bond type index for fix shake");
+        error->all(FLERR,"Invalid bond type index for {}", mystyle);
       bond_flag[i] = 1;
 
     } else if (mode == 'a') {
       int i = utils::inumeric(FLERR,arg[next],false,lmp);
       if (i < 1 || i > atom->nangletypes)
-        error->all(FLERR,"Invalid angle type index for fix shake");
+        error->all(FLERR,"Invalid angle type index for {}", mystyle);
       angle_flag[i] = 1;
 
     } else if (mode == 't') {
       int i = utils::inumeric(FLERR,arg[next],false,lmp);
       if (i < 1 || i > atom->ntypes)
-        error->all(FLERR,"Invalid atom type index for fix shake");
+        error->all(FLERR,"Invalid atom type index for {}", mystyle);
       type_flag[i] = 1;
 
     } else if (mode == 'm') {
       double massone = utils::numeric(FLERR,arg[next],false,lmp);
-      if (massone == 0.0) error->all(FLERR,"Invalid atom mass for fix shake");
+      if (massone == 0.0) error->all(FLERR,"Invalid atom mass for {}", mystyle);
       if (nmass == atom->ntypes)
-        error->all(FLERR,"Too many masses for fix shake");
+        error->all(FLERR,"Too many masses for {}", mystyle);
       mass_list[nmass++] = massone;
 
-    } else error->all(FLERR,"Illegal fix shake command");
+    } else error->all(FLERR,"Unknown {} command option: {}", mystyle, arg[next]);
     next++;
   }
 
   // parse optional args
 
   onemols = nullptr;
+  kbond = 1.0e6;
 
   int iarg = next;
   while (iarg < narg) {
-    if (strcmp(arg[next],"mol") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix shake command");
+    if (strcmp(arg[iarg],"mol") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR,mystyle+" mol",error);
       int imol = atom->find_molecule(arg[iarg+1]);
       if (imol == -1)
-        error->all(FLERR,"Molecule template ID for fix shake does not exist");
-      if (atom->molecules[imol]->nset > 1 && comm->me == 0)
-        error->warning(FLERR,"Molecule template for fix shake has multiple molecules");
+        error->all(FLERR,"Molecule template ID {} for {} does not exist", mystyle, arg[iarg+1]);
+      if ((atom->molecules[imol]->nset > 1) && (comm->me == 0))
+        error->warning(FLERR,"Molecule template for {} has multiple molecules", mystyle);
       onemols = &atom->molecules[imol];
       nmol = onemols[0]->nset;
       iarg += 2;
-    } else error->all(FLERR,"Illegal fix shake command");
+    } else if (strcmp(arg[iarg],"kbond") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR,mystyle+" kbond",error);
+      kbond = utils::numeric(FLERR, arg[iarg+1], false, lmp);
+      if (kbond < 0) error->all(FLERR,"Illegal {} kbond value {}. Must be >= 0.0", mystyle, kbond);
+      iarg += 2;
+    } else error->all(FLERR,"Unknown {} command option: {}", mystyle, arg[iarg]);
   }
 
   // error check for Molecule template
@@ -183,7 +189,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   if (onemols) {
     for (int i = 0; i < nmol; i++)
       if (onemols[i]->shakeflag == 0)
-        error->all(FLERR,"Fix shake molecule template must have shake info");
+        error->all(FLERR,"Fix {} molecule template must have shake info", style);
   }
 
   // allocate bond and angle distance arrays, indexed from 1 to n
@@ -321,6 +327,7 @@ int FixShake::setmask()
   mask |= PRE_NEIGHBOR;
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
+  mask |= MIN_POST_FORCE;
   return mask;
 }
 
@@ -335,28 +342,24 @@ void FixShake::init()
   double rsq,angle;
 
   // error if more than one shake fix
+  auto pattern = fmt::format("^{}",style);
 
-  int count = 0;
-  for (i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"shake") == 0) count++;
-  if (count > 1) error->all(FLERR,"More than one fix shake");
+  if (modify->get_fix_by_style(pattern).size() > 1)
+    error->all(FLERR,"More than one fix {} instance",style);
 
   // cannot use with minimization since SHAKE turns off bonds
   // that should contribute to potential energy
 
-  if (update->whichflag == 2)
-    error->all(FLERR,"Fix shake cannot be used with minimization");
+  if ((comm->me == 0) && (update->whichflag == 2))
+    error->warning(FLERR,"Using fix {} with minimization. Substituting constraints with "
+                   "restraint forces using k={:.4g}", style, kbond);
 
-  // error if npt,nph fix comes before shake fix
-
-  for (i = 0; i < modify->nfix; i++) {
-    if (strcmp(modify->fix[i]->style,"npt") == 0) break;
-    if (strcmp(modify->fix[i]->style,"nph") == 0) break;
-  }
-  if (i < modify->nfix) {
-    for (int j = i; j < modify->nfix; j++)
-      if (strcmp(modify->fix[j]->style,"shake") == 0)
-        error->all(FLERR,"Shake fix must come before NPT/NPH fix");
+  // error if a fix changing the box comes before shake fix
+  bool boxflag = false;
+  for (auto ifix : modify->get_fix_list()) {
+   if (boxflag && utils::strmatch(ifix->style,pattern))
+     error->all(FLERR,"Fix {} must come before any box changing fix", style);
+    if (ifix->box_change) boxflag = true;
   }
 
   // if rRESPA, find associated fix that must exist
@@ -379,7 +382,7 @@ void FixShake::init()
   // set equilibrium bond distances
 
   if (force->bond == nullptr)
-    error->all(FLERR,"Bond potential must be defined for SHAKE");
+    error->all(FLERR,"Bond style must be defined for fix {}",style);
   for (i = 1; i <= atom->nbondtypes; i++)
     bond_distance[i] = force->bond->equilibrium_distance(i);
 
@@ -390,7 +393,7 @@ void FixShake::init()
   for (i = 1; i <= atom->nangletypes; i++) {
     if (angle_flag[i] == 0) continue;
     if (force->angle == nullptr)
-      error->all(FLERR,"Angle potential must be defined for SHAKE");
+      error->all(FLERR,"Angle style must be defined for fix {}",style);
 
     // scan all atoms for a SHAKE angle cluster
     // extract bond types for the 2 bonds in the cluster
@@ -417,7 +420,7 @@ void FixShake::init()
     // error check for any bond types that are not the same
 
     MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_MAX,world);
-    if (flag_all) error->all(FLERR,"Shake angles have different bond types");
+    if (flag_all) error->all(FLERR,"Fix {} angles have different bond types", style);
 
     // insure all procs have bond types
 
@@ -494,6 +497,16 @@ void FixShake::setup(int vflag)
   shake_end_of_step(vflag);
 }
 
+/* ----------------------------------------------------------------------
+   during minimization fix SHAKE adds strong bond forces
+------------------------------------------------------------------------- */
+
+void FixShake::min_setup(int vflag)
+{
+  pre_neighbor();
+  min_post_force(vflag);
+}
+
 /* ----------------------------------------------------------------------
    build list of SHAKE clusters to constrain
    if one or more atoms in cluster are on this proc,
@@ -533,19 +546,17 @@ void FixShake::pre_neighbor()
         atom1 = atom->map(shake_atom[i][0]);
         atom2 = atom->map(shake_atom[i][1]);
         if (atom1 == -1 || atom2 == -1)
-          error->one(FLERR,"Shake atoms {} {} missing on proc "
-                                       "{} at step {}",shake_atom[i][0],
-                                       shake_atom[i][1],me,update->ntimestep);
+          error->one(FLERR,"Shake atoms {} {} missing on proc {} at step {}",shake_atom[i][0],
+                     shake_atom[i][1],comm->me,update->ntimestep);
         if (i <= atom1 && i <= atom2) list[nlist++] = i;
       } else if (shake_flag[i] % 2 == 1) {
         atom1 = atom->map(shake_atom[i][0]);
         atom2 = atom->map(shake_atom[i][1]);
         atom3 = atom->map(shake_atom[i][2]);
         if (atom1 == -1 || atom2 == -1 || atom3 == -1)
-          error->one(FLERR,"Shake atoms {} {} {} missing on proc "
-                                       "{} at step {}",shake_atom[i][0],
+          error->one(FLERR,"Shake atoms {} {} {} missing on proc {} at step {}",shake_atom[i][0],
                                        shake_atom[i][1],shake_atom[i][2],
-                                       me,update->ntimestep);
+                                       comm->me,update->ntimestep);
         if (i <= atom1 && i <= atom2 && i <= atom3) list[nlist++] = i;
       } else {
         atom1 = atom->map(shake_atom[i][0]);
@@ -553,10 +564,9 @@ void FixShake::pre_neighbor()
         atom3 = atom->map(shake_atom[i][2]);
         atom4 = atom->map(shake_atom[i][3]);
         if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1)
-          error->one(FLERR,"Shake atoms {} {} {} {} missing on "
-                                       "proc {} at step {}",shake_atom[i][0],
+          error->one(FLERR,"Shake atoms {} {} {} {} missing on proc {} at step {}",shake_atom[i][0],
                                        shake_atom[i][1],shake_atom[i][2],
-                                       shake_atom[i][3],me,update->ntimestep);
+                                       shake_atom[i][3],comm->me,update->ntimestep);
         if (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)
           list[nlist++] = i;
       }
@@ -575,7 +585,7 @@ void FixShake::post_force(int vflag)
   // communicate results if necessary
 
   unconstrained_update();
-  if (nprocs > 1) comm->forward_comm(this);
+  if (comm->nprocs > 1) comm->forward_comm(this);
 
   // virial setup
 
@@ -619,7 +629,7 @@ void FixShake::post_force_respa(int vflag, int ilevel, int iloop)
   // communicate results if necessary
 
   unconstrained_update_respa(ilevel);
-  if (nprocs > 1) comm->forward_comm(this);
+  if (comm->nprocs > 1) comm->forward_comm(this);
 
   // virial setup only needed on last iteration of innermost level
   //   and if pressure is requested
@@ -644,6 +654,48 @@ void FixShake::post_force_respa(int vflag, int ilevel, int iloop)
   vflag_post_force = vflag;
 }
 
+/* ----------------------------------------------------------------------
+   substitute shake constraints with very strong bonds
+------------------------------------------------------------------------- */
+
+void FixShake::min_post_force(int vflag)
+{
+  if (output_every) {
+    bigint ntimestep = update->ntimestep;
+    if (next_output == ntimestep) stats();
+
+    next_output = ntimestep + output_every;
+    if (ntimestep % output_every != 0)
+      next_output = (ntimestep/output_every)*output_every + output_every;
+  } else next_output = -1;
+
+  v_init(vflag);
+
+  x = atom->x;
+  f = atom->f;
+  nlocal = atom->nlocal;
+
+  // loop over clusters to add strong restraint forces
+
+  for (int i = 0; i < nlist; i++) {
+    int m = list[i];
+    if (shake_flag[m] == 2) {
+      bond_force(shake_atom[m][0], shake_atom[m][1], bond_distance[shake_type[m][0]]);
+    } else if (shake_flag[m] == 3) {
+      bond_force(shake_atom[m][0], shake_atom[m][1], bond_distance[shake_type[m][0]]);
+      bond_force(shake_atom[m][0], shake_atom[m][2], bond_distance[shake_type[m][1]]);
+    } else if (shake_flag[m] == 4) {
+      bond_force(shake_atom[m][0], shake_atom[m][1], bond_distance[shake_type[m][0]]);
+      bond_force(shake_atom[m][0], shake_atom[m][2], bond_distance[shake_type[m][1]]);
+      bond_force(shake_atom[m][0], shake_atom[m][3], bond_distance[shake_type[m][2]]);
+    } else {
+      bond_force(shake_atom[m][0], shake_atom[m][1], bond_distance[shake_type[m][0]]);
+      bond_force(shake_atom[m][0], shake_atom[m][2], bond_distance[shake_type[m][1]]);
+      bond_force(shake_atom[m][1], shake_atom[m][2], angle_distance[shake_type[m][2]]);
+    }
+  }
+}
+
 /* ----------------------------------------------------------------------
    count # of degrees-of-freedom removed by SHAKE for atoms in igroup
 ------------------------------------------------------------------------- */
@@ -690,10 +742,7 @@ void FixShake::find_clusters()
   tagint tagprev;
   double massone;
 
-  if ((me == 0) && screen) {
-    if (!rattle) fputs("Finding SHAKE clusters ...\n",screen);
-    else fputs("Finding RATTLE clusters ...\n",screen);
-  }
+  if (comm->me == 0) utils::logmesg(lmp, "Finding {} clusters ...\n",utils::uppercase(style));
   atommols = atom->avec->onemols;
 
   tagint *tag = atom->tag;
@@ -805,7 +854,7 @@ void FixShake::find_clusters()
     }
 
   MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
-  if (flag_all) error->all(FLERR,"Did not find fix shake partner info");
+  if (flag_all) error->all(FLERR,"Did not find fix {} partner info", style);
 
   // -----------------------------------------------------
   // identify SHAKEable bonds
@@ -1015,7 +1064,7 @@ void FixShake::find_clusters()
   tmp = count4;
   MPI_Allreduce(&tmp,&count4,1,MPI_INT,MPI_SUM,world);
 
-  if (me == 0) {
+  if (comm->me == 0) {
     utils::logmesg(lmp,"{:>8} = # of size 2 clusters\n"
                    "{:>8} = # of size 3 clusters\n"
                    "{:>8} = # of size 4 clusters\n"
@@ -1043,8 +1092,8 @@ void FixShake::atom_owners()
   // one datum for each owned atom: datum = owning proc, atomID
 
   for (int i = 0; i < nlocal; i++) {
-    proclist[i] = tag[i] % nprocs;
-    idbuf[i].me = me;
+    proclist[i] = tag[i] % comm->nprocs;
+    idbuf[i].me = comm->me;
     idbuf[i].atomID = tag[i];
   }
 
@@ -1089,7 +1138,7 @@ void FixShake::partner_info(int *npartner, tagint **partner_tag,
   // set values in 4 partner arrays for all partner atoms I own
   // also setup input buf to rendezvous comm
   // input datums = pair of bonded atoms where I do not own partner
-  // owning proc for each datum = partner_tag % nprocs
+  // owning proc for each datum = partner_tag % comm->nprocs
   // datum: atomID = partner_tag (off-proc), partnerID = tag (on-proc)
   //        4 values for my owned atom
 
@@ -1127,7 +1176,7 @@ void FixShake::partner_info(int *npartner, tagint **partner_tag,
         }
 
       } else {
-        proclist[nsend] = partner_tag[i][j] % nprocs;
+        proclist[nsend] = partner_tag[i][j] % comm->nprocs;
         inbuf[nsend].atomID = partner_tag[i][j];
         inbuf[nsend].partnerID = tag[i];
         inbuf[nsend].mask = mask[i];
@@ -1217,7 +1266,7 @@ void FixShake::nshake_info(int *npartner, tagint **partner_tag,
   // set partner_nshake for all partner atoms I own
   // also setup input buf to rendezvous comm
   // input datums = pair of bonded atoms where I do not own partner
-  // owning proc for each datum = partner_tag % nprocs
+  // owning proc for each datum = partner_tag % comm->nprocs
   // datum: atomID = partner_tag (off-proc), partnerID = tag (on-proc)
   //        nshake value for my owned atom
 
@@ -1231,7 +1280,7 @@ void FixShake::nshake_info(int *npartner, tagint **partner_tag,
       if (m >= 0 && m < nlocal) {
         partner_nshake[i][j] = nshake[m];
       } else {
-        proclist[nsend] = partner_tag[i][j] % nprocs;
+        proclist[nsend] = partner_tag[i][j] % comm->nprocs;
         inbuf[nsend].atomID = partner_tag[i][j];
         inbuf[nsend].partnerID = tag[i];
         inbuf[nsend].nshake = nshake[i];
@@ -1295,7 +1344,7 @@ void FixShake::shake_info(int *npartner, tagint **partner_tag,
   // set 3 shake arrays for all partner atoms I own
   // also setup input buf to rendezvous comm
   // input datums = partner atom where I do not own partner
-  // owning proc for each datum = partner_tag % nprocs
+  // owning proc for each datum = partner_tag % comm->nprocs
   // datum: atomID = partner_tag (off-proc)
   //        values in 3 shake arrays
 
@@ -1317,7 +1366,7 @@ void FixShake::shake_info(int *npartner, tagint **partner_tag,
         shake_type[m][2] = shake_type[i][2];
 
       } else {
-        proclist[nsend] = partner_tag[i][j] % nprocs;
+        proclist[nsend] = partner_tag[i][j] % comm->nprocs;
         inbuf[nsend].atomID = partner_tag[i][j];
         inbuf[nsend].shake_flag = shake_flag[i];
         inbuf[nsend].shake_atom[0] = shake_atom[i][0];
@@ -2451,6 +2500,53 @@ void FixShake::shake3angle(int m)
   }
 }
 
+/* ----------------------------------------------------------------------
+   apply bond force for minimization
+------------------------------------------------------------------------- */
+
+void FixShake::bond_force(tagint id1, tagint id2, double length)
+{
+
+  int i1 = atom->map(id1);
+  int i2 = atom->map(id2);
+
+  if ((i1 < 0) || (i2 < 0)) return;
+
+  // distance vec between atoms, with PBC
+
+  double delx = x[i1][0] - x[i2][0];
+  double dely = x[i1][1] - x[i2][1];
+  double delz = x[i1][2] - x[i2][2];
+  domain->minimum_image(delx, dely, delz);
+
+  // compute and apply force
+
+  const double r = sqrt(delx * delx + dely * dely + delz * delz);
+  const double dr = r - length;
+  const double rk = kbond * dr;
+  const double fbond = (r > 0.0) ? -2.0 * rk / r : 0.0;
+  double v[6];
+  v[0] = 0.5 * delx * delx * fbond;
+  v[1] = 0.5 * dely * dely * fbond;
+  v[2] = 0.5 * delz * delz * fbond;
+  v[3] = 0.5 * delx * dely * fbond;
+  v[4] = 0.5 * delx * delz * fbond;
+  v[5] = 0.5 * dely * delz * fbond;
+
+  if (i1 < nlocal) {
+    f[i1][0] += delx * fbond;
+    f[i1][1] += dely * fbond;
+    f[i1][2] += delz * fbond;
+    if (evflag) v_tally(i1, v);
+  }
+  if (i2 < nlocal) {
+    f[i2][0] -= delx * fbond;
+    f[i2][1] -= dely * fbond;
+    f[i2][2] -= delz * fbond;
+    if (evflag) v_tally(i2, v);
+  }
+}
+
 /* ----------------------------------------------------------------------
    print-out bond & angle statistics
 ------------------------------------------------------------------------- */
@@ -2558,9 +2654,10 @@ void FixShake::stats()
 
   // print stats only for non-zero counts
 
-  if (me == 0) {
+  if (comm->me == 0) {
     const int width = log10((MAX(MAX(1,nb),na)))+2;
-    auto mesg = fmt::format("SHAKE stats (type/ave/delta/count) on step {}\n", update->ntimestep);
+    auto mesg = fmt::format("{} stats (type/ave/delta/count) on step {}\n",
+                            utils::uppercase(style), update->ntimestep);
     for (i = 1; i < nb; i++) {
       const auto bcnt = b_count_all[i];
       if (bcnt)
@@ -3109,7 +3206,7 @@ void FixShake::correct_coordinates(int vflag) {
 
   double **xtmp = xshake;
   xshake = x;
-  if (nprocs > 1) {
+  if (comm->nprocs > 1) {
     comm->forward_comm(this);
   }
   xshake = xtmp;
diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h
index 12e24fb350..a0f743d7d2 100644
--- a/src/RIGID/fix_shake.h
+++ b/src/RIGID/fix_shake.h
@@ -34,9 +34,11 @@ class FixShake : public Fix {
   int setmask() override;
   void init() override;
   void setup(int) override;
+  void min_setup(int) override;
   void pre_neighbor() override;
   void post_force(int) override;
   void post_force_respa(int, int, int) override;
+  void min_post_force(int) override;
 
   double memory_usage() override;
   void grow_arrays(int) override;
@@ -61,12 +63,11 @@ class FixShake : public Fix {
  protected:
   int vflag_post_force;    // store the vflag of last post_force call
   int respa;               // 0 = vel. Verlet, 1 = respa
-  int me, nprocs;
-  int rattle;            // 0 = SHAKE, 1 = RATTLE
-  double tolerance;      // SHAKE tolerance
-  int max_iter;          // max # of SHAKE iterations
-  int output_every;      // SHAKE stat output every so often
-  bigint next_output;    // timestep for next output
+  int rattle;              // 0 = SHAKE, 1 = RATTLE
+  double tolerance;        // SHAKE tolerance
+  int max_iter;            // max # of SHAKE iterations
+  int output_every;        // SHAKE stat output every so often
+  bigint next_output;      // timestep for next output
 
   // settings from input command
   int *bond_flag, *angle_flag;    // bond/angle types to constrain
@@ -76,6 +77,7 @@ class FixShake : public Fix {
 
   int molecular;                             // copy of atom->molecular
   double *bond_distance, *angle_distance;    // constraint distances
+  double kbond;                              // force constant for restraint
 
   class FixRespa *fix_respa;    // rRESPA fix needed by SHAKE
   int nlevels_respa;            // copies of needed rRESPA variables
@@ -133,6 +135,7 @@ class FixShake : public Fix {
   void shake3(int);
   void shake4(int);
   void shake3angle(int);
+  void bond_force(tagint, tagint, double);
   void stats();
   int bondtype_findset(int, tagint, tagint, int);
   int angletype_findset(int, tagint, tagint, int);
diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp
index 8b97715ff6..e5440830f5 100644
--- a/src/fix_restrain.cpp
+++ b/src/fix_restrain.cpp
@@ -19,17 +19,18 @@
 
 #include "fix_restrain.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
-#include "force.h"
-#include "update.h"
-#include "domain.h"
 #include "comm.h"
-#include "respa.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -271,14 +272,12 @@ void FixRestrain::restrain_bond(int m)
   if (newton_bond) {
     if (i2 == -1 || i2 >= nlocal) return;
     if (i1 == -1)
-      error->one(FLERR,"Restrain atoms {} {} missing on "
-                                   "proc {} at step {}", ids[m][0],ids[m][1],
+      error->one(FLERR,"Restrain atoms {} {} missing on proc {} at step {}", ids[m][0],ids[m][1],
                                    comm->me,update->ntimestep);
   } else {
     if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal)) return;
     if (i1 == -1 || i2 == -1)
-      error->one(FLERR,"Restrain atoms {} {} missing on "
-                                   "proc {} at step {}", ids[m][0],ids[m][1],
+      error->one(FLERR,"Restrain atoms {} {} missing on proc {} at step {}", ids[m][0],ids[m][1],
                                    comm->me,update->ntimestep);
   }
 

From 7d17cc9e45598547c2f02c9c70d1fe5c0c9abb7d Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 2 May 2022 13:05:09 +0100
Subject: [PATCH 029/443] bond topology chain generation implemented, need to
 fix segfault

---
 src/MESONT/pair_mesocnt.cpp | 154 +++++++++++++++++++++++++++---------
 1 file changed, 117 insertions(+), 37 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 4fe99fbe94..5e864ac547 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -554,8 +554,13 @@ void PairMesoCNT::bond_neigh()
   int **bondlist = neighbor->bondlist;
   int nbondlist = neighbor->nbondlist;
 
+  int *type = atom->type;
+  tagint *tag = atom->tag;
+  tagint **bond_atom = atom->bond_atom;
+
   int *numneigh = list->numneigh;
-  int numneigh_max = 0;
+  int *numneigh_max;
+  memory->create(numneigh_max, nbondlist, "pair:numneigh_max");
   for (int i = 0; i < nbondlist; i++) {
     int i1 = bondlist[i][0];
     int i2 = bondlist[i][1];
@@ -571,31 +576,26 @@ void PairMesoCNT::bond_neigh()
       numneigh2 = 0;
     else
       numneigh2 = numneigh[i2];
-
-    int numneigh_max_local = numneigh1 + numneigh2;
-    if (numneigh_max_local > numneigh_max) numneigh_max = numneigh_max_local;
+    numneigh_max[i] = numneigh1 + numneigh2;
   }
 
   // create temporary arrays for chain creation
 
   memory->create(reduced_nlist, nbondlist, "pair:reduced_nlist");
-  memory->create(reduced_neighlist, nbondlist, numneigh_max, "pair:reduced_neighlist");
+  memory->create_ragged(reduced_neighlist, nbondlist, numneigh_max, "pair:reduced_neighlist");
+  memory->destroy(numneigh_max);
 
   // reduce neighbors to common list and find longest common list size
 
-  numneigh_max = 0;
   for (int i = 0; i < nbondlist; i++) {
     int i1 = bondlist[i][0];
     int i2 = bondlist[i][1];
 
-    int *reduced_neigh = reduced_neighlist[i];
-    neigh_common(i1, i2, reduced_nlist[i], reduced_neigh);
+    neigh_common(i1, i2, reduced_nlist[i], reduced_neighlist[i]);
 
     // sort list according to atom-id
 
-    sort(reduced_neigh, reduced_nlist[i]);
-
-    if (numneigh_max < reduced_nlist[i]) numneigh_max = reduced_nlist[i];
+    sort(reduced_neighlist[i], reduced_nlist[i]);
   }
 
   // resize chain arrays
@@ -605,48 +605,133 @@ void PairMesoCNT::bond_neigh()
   memory->destroy(endlist);
   memory->destroy(chainlist);
 
-  // count neighbor chains per bond
-
+  // split neighbor list into neighbor chains based on bond topology
+  
+  int **chainid, **chainpos;
+  memory->create_ragged(chainid, nbondlist, reduced_nlist, "pair:chainid");
+  memory->create_ragged(chainpos, nbondlist, reduced_nlist, "pair:chainpos");  
   memory->create(numchainlist, nbondlist, "pair:numchainlist");
 
-  int numchain_max = 0;
+  bool empty_neigh = true;
   for (int i = 0; i < nbondlist; i++) {
-    numchainlist[i] = count_chains(reduced_neighlist[i], reduced_nlist[i]);
-    if (numchain_max < numchainlist[i]) numchain_max = numchainlist[i];
-  }
 
+    if (reduced_nlist[i] == 0) continue;
+
+    // first atom starts new chain
+    
+    chainid[i][0] = 0;
+    chainpos[i][0] = 0;
+    int nchain = 1;
+
+    empty_neigh = false;
+    
+    // assign all other atoms
+
+    for (int j = 1; j < reduced_nlist[i]; j++) {
+      int jj = reduced_neighlist[i][j];
+      int jtag = tag[jj];
+      int jbond = bond_atom[jj][0];
+
+      int tag1 = tag[j];
+      bool newchain = true;
+      for (int k = 0; k < j; k++) {
+        int kk = reduced_neighlist[i][k];
+        int ktag = tag[kk];
+        int kbond = bond_atom[kk][0];
+
+        // check if atoms are bonded
+        
+        if (jtag == kbond || jbond == ktag) {
+          chainid[i][j] = chainid[i][k];
+          if (chainpos[i][k] < 0) chainpos[i][j] = chainpos[i][k] - 1;
+          else chainpos[i][j] = chainpos[i][k] + 1;
+          
+          newchain = false;
+          break;
+        }
+      }
+
+      // start new chain
+      
+      if (newchain) {
+        chainid[i][j] = nchain++;
+        chainpos[i][j] = 0;
+
+        numchainlist[i] = nchain;
+      }
+    }
+  }
+  
   // count neighbor chain lengths per bond
 
+  int **chainpos_min, **chainpos_max;
+  memory->create_ragged(chainpos_min, nbondlist, numchainlist, "pair:chainpos_min");
+  memory->create_ragged(chainpos_max, nbondlist, numchainlist, "pair:chainpos_max");
   memory->create_ragged(nchainlist, nbondlist, numchainlist, "pair:nchainlist");
 
-  for (int i = 0; i < nbondlist; i++)
-    chain_lengths(reduced_neighlist[i], reduced_nlist[i], nchainlist[i]);
+  int nchain_max = 0;
+  for (int i = 0; i < nbondlist; i++) {
+    for (int j = 0; j < numchainlist[i]; j++) {
+      chainpos_min[i][j] = 0;
+      chainpos_max[i][j] = 0;
+    }
 
+    for (int j = 0; j < reduced_nlist[i]; j++) {
+      int cid = chainid[i][j];
+      int cpos = chainpos[i][j];
+      if (cpos < chainpos_min[i][cid]) chainpos_min[i][cid] = cpos;
+      if (cpos > chainpos_max[i][cid]) chainpos_max[i][cid] = cpos;
+    }
+
+    for (int j = 0; j < numchainlist[i]; j++) {
+      int clen = chainpos_max[i][j] - chainpos_max[i][j] + 1;
+      nchainlist[i][j] = clen;
+      if (clen > nchain_max) nchain_max = clen;
+    }
+  }
+
+  memory->destroy(chainpos_max);
+  
   // create connected neighbor chains and check for ends
   // MEMORY: prevent zero-size array creation for chainlist
 
   memory->create_ragged(endlist, nbondlist, numchainlist, "pair:endlist");
-  if (numchain_max > 0)
-    memory->create_ragged(chainlist, nbondlist, numchainlist, nchainlist, "pair:chainlist");
-  else
+  if (empty_neigh > 0)
     memory->create(chainlist, 1, 1, 1, "pair:chainlist");
+  else
+    memory->create_ragged(chainlist, nbondlist, numchainlist, nchainlist, "pair:chainlist");
 
-  int nchain_max = 0;
   for (int i = 0; i < nbondlist; i++) {
-    int *reduced_neigh = reduced_neighlist[i];
-    int *end = endlist[i];
-    int *nchain = nchainlist[i];
-    int **chain = chainlist[i];
 
-    // set up connected chains and check for ends
+    // sort atoms into chain lists
+    
+    for (int j = 0; j < reduced_nlist[i]; j++) {
+      int cid = chainid[i][j];
+      int cpos = chainpos[i][j] - chainpos_min[i][cid];
+      chainlist[i][cid][cpos] = reduced_neighlist[i][j];
+    }
 
-    chain_split(reduced_neigh, reduced_nlist[i], nchain, chain, end);
+    // check for ends
 
-    // find longest chain
+    for (int j = 0; j < numchainlist[i]; j++) {
+      int clen = nchainlist[i][j];
+      int cstart = chainlist[i][j][0];
+      int cend = chainlist[i][j][clen-1];
 
-    for (int j = 0; j < numchainlist[i]; j++)
-      if (nchain_max < nchain[j]) nchain_max = nchain[j];
+      if (match_end(type[cstart])) endlist[i][j] = 1;
+      else if (match_end(type[cend])) endlist[i][j] = 2;
+      else endlist[i][j] = 0;
+    }
   }
+  
+  // destroy remaining temporary arrays for chain creation
+
+  memory->destroy(reduced_neighlist);
+  memory->destroy(reduced_nlist);
+
+  memory->destroy(chainpos_min);
+  memory->destroy(chainid);
+  memory->destroy(chainpos);
 
   // resize potential arrays
 
@@ -655,11 +740,6 @@ void PairMesoCNT::bond_neigh()
   memory->grow(dq_w, nchain_max, 3, "pair:dq_w");
   memory->grow(q1_dq_w, nchain_max, 3, 3, "pair:q1_dq_w");
   memory->grow(q2_dq_w, nchain_max, 3, 3, "pair:q2_dq_w");
-
-  // destroy temporary arrays for chain creation
-
-  memory->destroy(reduced_neighlist);
-  memory->destroy(reduced_nlist);
 }
 
 /* ----------------------------------------------------------------------

From 7d8b6be614344f0aea6fd3c17c6f2befe4a45a36 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 2 May 2022 15:24:41 +0100
Subject: [PATCH 030/443] fixed segfaults, but logic is flawed

---
 src/MESONT/pair_mesocnt.cpp | 54 ++++++++++++++++++++++++-------------
 1 file changed, 35 insertions(+), 19 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 5e864ac547..a86f5c6921 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -583,7 +583,6 @@ void PairMesoCNT::bond_neigh()
 
   memory->create(reduced_nlist, nbondlist, "pair:reduced_nlist");
   memory->create_ragged(reduced_neighlist, nbondlist, numneigh_max, "pair:reduced_neighlist");
-  memory->destroy(numneigh_max);
 
   // reduce neighbors to common list and find longest common list size
 
@@ -615,19 +614,15 @@ void PairMesoCNT::bond_neigh()
   bool empty_neigh = true;
   for (int i = 0; i < nbondlist; i++) {
 
-    if (reduced_nlist[i] == 0) continue;
-
-    // first atom starts new chain
-    
-    chainid[i][0] = 0;
-    chainpos[i][0] = 0;
-    int nchain = 1;
+    if (reduced_nlist[i] == 0) {
+      numchainlist[i] = 0;
+      continue;
+    }
 
     empty_neigh = false;
-    
-    // assign all other atoms
+    int nchain = 0;
 
-    for (int j = 1; j < reduced_nlist[i]; j++) {
+    for (int j = 0; j < reduced_nlist[i]; j++) {
       int jj = reduced_neighlist[i][j];
       int jtag = tag[jj];
       int jbond = bond_atom[jj][0];
@@ -641,11 +636,17 @@ void PairMesoCNT::bond_neigh()
 
         // check if atoms are bonded
         
-        if (jtag == kbond || jbond == ktag) {
+        if (jtag == kbond) {
           chainid[i][j] = chainid[i][k];
-          if (chainpos[i][k] < 0) chainpos[i][j] = chainpos[i][k] - 1;
-          else chainpos[i][j] = chainpos[i][k] + 1;
-          
+          chainpos[i][j] = chainpos[i][k] + 1;
+        
+          newchain = false;
+          break;
+        }
+        else if (jbond == ktag) {
+          chainid[i][j] = chainid[i][k];
+          chainpos[i][j] = chainpos[i][k] - 1;
+        
           newchain = false;
           break;
         }
@@ -656,10 +657,10 @@ void PairMesoCNT::bond_neigh()
       if (newchain) {
         chainid[i][j] = nchain++;
         chainpos[i][j] = 0;
-
-        numchainlist[i] = nchain;
       }
     }
+
+    numchainlist[i] = nchain;
   }
   
   // count neighbor chain lengths per bond
@@ -684,7 +685,7 @@ void PairMesoCNT::bond_neigh()
     }
 
     for (int j = 0; j < numchainlist[i]; j++) {
-      int clen = chainpos_max[i][j] - chainpos_max[i][j] + 1;
+      int clen = chainpos_max[i][j] - chainpos_min[i][j] + 1;
       nchainlist[i][j] = clen;
       if (clen > nchain_max) nchain_max = clen;
     }
@@ -696,7 +697,7 @@ void PairMesoCNT::bond_neigh()
   // MEMORY: prevent zero-size array creation for chainlist
 
   memory->create_ragged(endlist, nbondlist, numchainlist, "pair:endlist");
-  if (empty_neigh > 0)
+  if (empty_neigh)
     memory->create(chainlist, 1, 1, 1, "pair:chainlist");
   else
     memory->create_ragged(chainlist, nbondlist, numchainlist, nchainlist, "pair:chainlist");
@@ -722,6 +723,19 @@ void PairMesoCNT::bond_neigh()
       else if (match_end(type[cend])) endlist[i][j] = 2;
       else endlist[i][j] = 0;
     }
+    
+    printf("bond_id: %d\n", i);
+    printf("reduced_neighlist: ");
+    for (int j = 0; j < reduced_nlist[i]; j++)
+      printf("%d ", tag[reduced_neighlist[i][j]]);
+    printf("\n");
+    for (int j = 0; j < numchainlist[i]; j++) {
+      printf("chain %d: ", j+1);
+      for (int k = 0; k < nchainlist[i][j]; k++) {
+        printf("%d ", tag[chainlist[i][j][k]]);
+      }
+      printf("\n");
+    }
   }
   
   // destroy remaining temporary arrays for chain creation
@@ -732,6 +746,8 @@ void PairMesoCNT::bond_neigh()
   memory->destroy(chainpos_min);
   memory->destroy(chainid);
   memory->destroy(chainpos);
+  
+  memory->destroy(numneigh_max);
 
   // resize potential arrays
 

From 2222d21e331e871bd49526e594acb92e00a24f54 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 3 May 2022 12:24:56 +0100
Subject: [PATCH 031/443] use bond topology to construct connected chains,
 working + print statements version

---
 src/MESONT/pair_mesocnt.cpp | 141 ++++++++++++++++++++++++++++--------
 1 file changed, 110 insertions(+), 31 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index a86f5c6921..de7d2abae8 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -606,61 +606,109 @@ void PairMesoCNT::bond_neigh()
 
   // split neighbor list into neighbor chains based on bond topology
   
-  int **chainid, **chainpos;
+  int **chainid, **chainpos, **bonded_atom1, **bonded_atom2;
   memory->create_ragged(chainid, nbondlist, reduced_nlist, "pair:chainid");
   memory->create_ragged(chainpos, nbondlist, reduced_nlist, "pair:chainpos");  
+  memory->create_ragged(bonded_atom1, nbondlist, reduced_nlist, "pair::bonded_atom1");
+  memory->create_ragged(bonded_atom2, nbondlist, reduced_nlist, "pair::bonded_atom2");
   memory->create(numchainlist, nbondlist, "pair:numchainlist");
 
   bool empty_neigh = true;
   for (int i = 0; i < nbondlist; i++) {
 
-    if (reduced_nlist[i] == 0) {
-      numchainlist[i] = 0;
-      continue;
-    }
+    numchainlist[i] = 0;
+    if (reduced_nlist[i] == 0) continue;
 
     empty_neigh = false;
-    int nchain = 0;
 
     for (int j = 0; j < reduced_nlist[i]; j++) {
       int jj = reduced_neighlist[i][j];
       int jtag = tag[jj];
-      int jbond = bond_atom[jj][0];
+      int jbond = bond_atom[atom->map(jtag)][0];
+
+      bonded_atom1[i][j] = -1;
+      bonded_atom2[i][j] = -1;
+      chainid[i][j] = -1;
 
-      int tag1 = tag[j];
       bool newchain = true;
       for (int k = 0; k < j; k++) {
         int kk = reduced_neighlist[i][k];
         int ktag = tag[kk];
-        int kbond = bond_atom[kk][0];
+        int kbond = bond_atom[atom->map(ktag)][0];
 
         // check if atoms are bonded
         
-        if (jtag == kbond) {
-          chainid[i][j] = chainid[i][k];
-          chainpos[i][j] = chainpos[i][k] + 1;
-        
-          newchain = false;
-          break;
+        if (jtag == kbond || jbond == ktag) {
+          /*
+          if (i == 0) {
+            printf("jtag: %d, jbond: %d, ktag: %d, kbond: %d\n", jtag, jbond, ktag, kbond);
+            printf("pre-assignment\n");
+            printf("bonded_atom1[i][j]: %d, bonded_atom2[i][j]: %d, bonded_atom1[i][k]: %d, bonded_atom2[i][k]: %d\n", bonded_atom1[i][j], bonded_atom2[i][j], bonded_atom1[i][k], bonded_atom2[i][k]);
+          }
+          */
+          if (bonded_atom1[i][j] == -1) bonded_atom1[i][j] = k;
+          else bonded_atom2[i][j] = k;
+          if (bonded_atom1[i][k] == -1) bonded_atom1[i][k] = j;
+          else bonded_atom2[i][k] = j;
+          /*
+          if (i == 0) {
+            printf("post-assignment\n");
+            printf("bonded_atom1[i][j]: %d, bonded_atom2[i][j]: %d, bonded_atom1[i][k]: %d, bonded_atom2[i][k]: %d\n", bonded_atom1[i][j], bonded_atom2[i][j], bonded_atom1[i][k], bonded_atom2[i][k]);
+          }
+          */
         }
-        else if (jbond == ktag) {
-          chainid[i][j] = chainid[i][k];
-          chainpos[i][j] = chainpos[i][k] - 1;
-        
-          newchain = false;
-          break;
-        }
-      }
-
-      // start new chain
-      
-      if (newchain) {
-        chainid[i][j] = nchain++;
-        chainpos[i][j] = 0;
       }
     }
+    
+    // assign chain ids and positions
 
-    numchainlist[i] = nchain;
+    for (int j = 0; j < reduced_nlist[i]; j++) {
+      
+      // skip if atom is already assigned to a chain
+
+      if (chainid[i][j] != -1) continue;
+
+      // iterate along bonded atoms in both directions
+      
+      chainid[i][j] = numchainlist[i];
+      chainpos[i][j] = 0;
+      
+      // down the chain
+
+      int current_atom = j;
+      int next_atom = bonded_atom1[i][j];
+      while (next_atom != -1) {
+        chainid[i][next_atom] = numchainlist[i];
+        chainpos[i][next_atom] = chainpos[i][current_atom] - 1;
+        if (bonded_atom1[i][next_atom] != current_atom) {
+          current_atom = next_atom;
+          next_atom = bonded_atom1[i][next_atom];
+        }
+        else {
+          current_atom = next_atom;
+          next_atom = bonded_atom2[i][next_atom];
+        }
+      }
+      
+      // up the chain
+
+      current_atom = j;
+      next_atom = bonded_atom2[i][j];
+      while (next_atom != -1) {
+        chainid[i][next_atom] = numchainlist[i];
+        chainpos[i][next_atom] = chainpos[i][current_atom] + 1;
+        if (bonded_atom1[i][next_atom] != current_atom) {
+          current_atom = next_atom;
+          next_atom = bonded_atom1[i][next_atom];
+        }
+        else {
+          current_atom = next_atom;
+          next_atom = bonded_atom2[i][next_atom];
+        }
+      }
+
+      numchainlist[i]++;
+    }
   }
   
   // count neighbor chain lengths per bond
@@ -702,6 +750,8 @@ void PairMesoCNT::bond_neigh()
   else
     memory->create_ragged(chainlist, nbondlist, numchainlist, nchainlist, "pair:chainlist");
 
+  // printf("nlocal: %d\n", nlocal);
+
   for (int i = 0; i < nbondlist; i++) {
 
     // sort atoms into chain lists
@@ -724,11 +774,37 @@ void PairMesoCNT::bond_neigh()
       else endlist[i][j] = 0;
     }
     
+    /*
     printf("bond_id: %d\n", i);
     printf("reduced_neighlist: ");
+    for (int j = 0; j < reduced_nlist[i]; j++)
+      printf("%d ", reduced_neighlist[i][j]);
+    printf("\n");
+    printf("map tag reduced_neighlist: ");
+    for (int j = 0; j < reduced_nlist[i]; j++)
+      printf("%d ", atom->map(tag[reduced_neighlist[i][j]]));
+    printf("\n");
+    printf("reduced_neighlist tags: ");
     for (int j = 0; j < reduced_nlist[i]; j++)
       printf("%d ", tag[reduced_neighlist[i][j]]);
     printf("\n");
+    printf("num_bond: ");
+    for (int j = 0; j < reduced_nlist[i]; j++)
+      printf("%d ", atom->num_bond[reduced_neighlist[i][j]]);
+    printf("\n");
+    printf("bond_atom: ");
+    for (int j = 0; j < reduced_nlist[i]; j++)
+      printf("%d ", bond_atom[reduced_neighlist[i][j]][0]);
+    printf("\n");
+    printf("map tag bond_atom: ");
+    for (int j = 0; j < reduced_nlist[i]; j++)
+      printf("%d ", bond_atom[atom->map(tag[reduced_neighlist[i][j]])][0]);
+    printf("\n");
+    printf("bonded atoms: ");
+    for (int j = 0; j < reduced_nlist[i]; j++)
+      printf("(%d, %d) ", tag[reduced_neighlist[i][bonded_atom1[i][j]]], reduced_neighlist[i][tag[bonded_atom2[i][j]]]);
+    printf("\n");
+
     for (int j = 0; j < numchainlist[i]; j++) {
       printf("chain %d: ", j+1);
       for (int k = 0; k < nchainlist[i][j]; k++) {
@@ -736,6 +812,7 @@ void PairMesoCNT::bond_neigh()
       }
       printf("\n");
     }
+    */
   }
   
   // destroy remaining temporary arrays for chain creation
@@ -746,7 +823,9 @@ void PairMesoCNT::bond_neigh()
   memory->destroy(chainpos_min);
   memory->destroy(chainid);
   memory->destroy(chainpos);
-  
+  memory->destroy(bonded_atom1);
+  memory->destroy(bonded_atom2);
+
   memory->destroy(numneigh_max);
 
   // resize potential arrays

From 8aac52c8bda07249f9563c66c63181e884108ece Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 3 May 2022 12:31:22 +0100
Subject: [PATCH 032/443] removed print statements

---
 src/MESONT/pair_mesocnt.cpp | 63 +++----------------------------------
 1 file changed, 5 insertions(+), 58 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index de7d2abae8..e69c5f70bc 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -639,23 +639,10 @@ void PairMesoCNT::bond_neigh()
         // check if atoms are bonded
         
         if (jtag == kbond || jbond == ktag) {
-          /*
-          if (i == 0) {
-            printf("jtag: %d, jbond: %d, ktag: %d, kbond: %d\n", jtag, jbond, ktag, kbond);
-            printf("pre-assignment\n");
-            printf("bonded_atom1[i][j]: %d, bonded_atom2[i][j]: %d, bonded_atom1[i][k]: %d, bonded_atom2[i][k]: %d\n", bonded_atom1[i][j], bonded_atom2[i][j], bonded_atom1[i][k], bonded_atom2[i][k]);
-          }
-          */
           if (bonded_atom1[i][j] == -1) bonded_atom1[i][j] = k;
           else bonded_atom2[i][j] = k;
           if (bonded_atom1[i][k] == -1) bonded_atom1[i][k] = j;
           else bonded_atom2[i][k] = j;
-          /*
-          if (i == 0) {
-            printf("post-assignment\n");
-            printf("bonded_atom1[i][j]: %d, bonded_atom2[i][j]: %d, bonded_atom1[i][k]: %d, bonded_atom2[i][k]: %d\n", bonded_atom1[i][j], bonded_atom2[i][j], bonded_atom1[i][k], bonded_atom2[i][k]);
-          }
-          */
         }
       }
     }
@@ -706,11 +693,15 @@ void PairMesoCNT::bond_neigh()
           next_atom = bonded_atom2[i][next_atom];
         }
       }
-
       numchainlist[i]++;
     }
   }
   
+  // destroy temporary arrays
+
+  memory->destroy(bonded_atom1);
+  memory->destroy(bonded_atom2);
+  
   // count neighbor chain lengths per bond
 
   int **chainpos_min, **chainpos_max;
@@ -750,8 +741,6 @@ void PairMesoCNT::bond_neigh()
   else
     memory->create_ragged(chainlist, nbondlist, numchainlist, nchainlist, "pair:chainlist");
 
-  // printf("nlocal: %d\n", nlocal);
-
   for (int i = 0; i < nbondlist; i++) {
 
     // sort atoms into chain lists
@@ -773,46 +762,6 @@ void PairMesoCNT::bond_neigh()
       else if (match_end(type[cend])) endlist[i][j] = 2;
       else endlist[i][j] = 0;
     }
-    
-    /*
-    printf("bond_id: %d\n", i);
-    printf("reduced_neighlist: ");
-    for (int j = 0; j < reduced_nlist[i]; j++)
-      printf("%d ", reduced_neighlist[i][j]);
-    printf("\n");
-    printf("map tag reduced_neighlist: ");
-    for (int j = 0; j < reduced_nlist[i]; j++)
-      printf("%d ", atom->map(tag[reduced_neighlist[i][j]]));
-    printf("\n");
-    printf("reduced_neighlist tags: ");
-    for (int j = 0; j < reduced_nlist[i]; j++)
-      printf("%d ", tag[reduced_neighlist[i][j]]);
-    printf("\n");
-    printf("num_bond: ");
-    for (int j = 0; j < reduced_nlist[i]; j++)
-      printf("%d ", atom->num_bond[reduced_neighlist[i][j]]);
-    printf("\n");
-    printf("bond_atom: ");
-    for (int j = 0; j < reduced_nlist[i]; j++)
-      printf("%d ", bond_atom[reduced_neighlist[i][j]][0]);
-    printf("\n");
-    printf("map tag bond_atom: ");
-    for (int j = 0; j < reduced_nlist[i]; j++)
-      printf("%d ", bond_atom[atom->map(tag[reduced_neighlist[i][j]])][0]);
-    printf("\n");
-    printf("bonded atoms: ");
-    for (int j = 0; j < reduced_nlist[i]; j++)
-      printf("(%d, %d) ", tag[reduced_neighlist[i][bonded_atom1[i][j]]], reduced_neighlist[i][tag[bonded_atom2[i][j]]]);
-    printf("\n");
-
-    for (int j = 0; j < numchainlist[i]; j++) {
-      printf("chain %d: ", j+1);
-      for (int k = 0; k < nchainlist[i][j]; k++) {
-        printf("%d ", tag[chainlist[i][j][k]]);
-      }
-      printf("\n");
-    }
-    */
   }
   
   // destroy remaining temporary arrays for chain creation
@@ -823,8 +772,6 @@ void PairMesoCNT::bond_neigh()
   memory->destroy(chainpos_min);
   memory->destroy(chainid);
   memory->destroy(chainpos);
-  memory->destroy(bonded_atom1);
-  memory->destroy(bonded_atom2);
 
   memory->destroy(numneigh_max);
 

From 354db3468282757f5af7346e856610f3bb7b812b Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 4 May 2022 13:47:35 +0100
Subject: [PATCH 033/443] added print statements for neighbor debug

---
 src/MESONT/pair_mesocnt.cpp | 52 ++++++++++++++++++++++++++++++++++---
 1 file changed, 48 insertions(+), 4 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index e69c5f70bc..3a2630b4ca 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -551,12 +551,57 @@ void PairMesoCNT::mesolj()
 void PairMesoCNT::bond_neigh()
 {
   int nlocal = atom->nlocal;
+  int nghost = atom->nghost;
   int **bondlist = neighbor->bondlist;
   int nbondlist = neighbor->nbondlist;
 
   int *type = atom->type;
   tagint *tag = atom->tag;
   tagint **bond_atom = atom->bond_atom;
+  int **nspecial = atom->nspecial;
+  tagint **special = atom->special;
+
+  printf("nlocal: %d, nghost: %d\n", nlocal, nghost);
+  printf("local atoms: ");
+  for (int j = 0; j < nlocal; j++)
+    printf("%d ", tag[j]);
+  printf("\n");
+  printf("ghost atoms: ");
+  for (int j = nlocal; j < nlocal+nghost; j++)
+    if (j == nlocal-1)
+      printf("%d | ", tag[j]);
+    else
+      printf("%d ", tag[j]);
+  printf("\n");
+  printf("map(tag): ");
+  for (int j = 0; j < nlocal+nghost; j++)
+    if (j == nlocal-1)
+      printf("%d | ", atom->map(tag[j]));
+    else
+      printf("%d ", atom->map(tag[j]));
+  printf("\n");
+  printf("bond_atom: ");
+  for (int j = 0; j < nlocal+nghost; j++)
+    if (j == nlocal-1)
+      printf("%d | ", atom->map(tag[j]));
+    else
+      printf("%d ", bond_atom[j][0]);
+  printf("\n");
+  printf("nspecial: ");
+  for (int j = 0; j < nlocal+nghost; j++)
+    if (j == nlocal-1)
+      printf("(%d, %d, %d) | ", nspecial[j][0], nspecial[j][1], nspecial[j][2]);
+    else
+      printf("(%d, %d, %d) ", nspecial[j][0], nspecial[j][1], nspecial[j][2]);
+  printf("\n");
+  printf("special: ");
+  for (int j = 0; j < nlocal+nghost; j++)
+    if (j == nlocal-1)
+      printf("(%d, %d) | ", special[j][0], special[j][1]);
+    else
+      printf("(%d, %d) ", special[j][0], special[j][1]);
+  printf("\n");
+
 
   int *numneigh = list->numneigh;
   int *numneigh_max;
@@ -715,7 +760,7 @@ void PairMesoCNT::bond_neigh()
       chainpos_min[i][j] = 0;
       chainpos_max[i][j] = 0;
     }
-
+    
     for (int j = 0; j < reduced_nlist[i]; j++) {
       int cid = chainid[i][j];
       int cpos = chainpos[i][j];
@@ -729,9 +774,7 @@ void PairMesoCNT::bond_neigh()
       if (clen > nchain_max) nchain_max = clen;
     }
   }
-
-  memory->destroy(chainpos_max);
-  
+ 
   // create connected neighbor chains and check for ends
   // MEMORY: prevent zero-size array creation for chainlist
 
@@ -770,6 +813,7 @@ void PairMesoCNT::bond_neigh()
   memory->destroy(reduced_nlist);
 
   memory->destroy(chainpos_min);
+  memory->destroy(chainpos_max);
   memory->destroy(chainid);
   memory->destroy(chainpos);
 

From 30f66c643860d2f9e23447010eca9356d4d7b5db Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 4 May 2022 19:00:45 +0100
Subject: [PATCH 034/443] added comm_forward of atom::special for ghost atoms

---
 src/MESONT/pair_mesocnt.cpp | 233 +++++++++++++++++++++---------------
 src/MESONT/pair_mesocnt.h   |   3 +
 2 files changed, 140 insertions(+), 96 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 3a2630b4ca..daa33ffafb 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -32,6 +32,7 @@
 
 #include <cmath>
 #include <cstring>
+#include <unordered_map>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -57,6 +58,8 @@ PairMesoCNT::PairMesoCNT(LAMMPS *lmp) : Pair(lmp)
   no_virial_fdotr_compute = 0;
   writedata = 0;
   ghostneigh = 0;
+
+  comm_forward = 2;
 }
 
 /* ----------------------------------------------------------------------
@@ -557,51 +560,39 @@ void PairMesoCNT::bond_neigh()
 
   int *type = atom->type;
   tagint *tag = atom->tag;
-  tagint **bond_atom = atom->bond_atom;
-  int **nspecial = atom->nspecial;
   tagint **special = atom->special;
 
-  printf("nlocal: %d, nghost: %d\n", nlocal, nghost);
-  printf("local atoms: ");
-  for (int j = 0; j < nlocal; j++)
-    printf("%d ", tag[j]);
-  printf("\n");
-  printf("ghost atoms: ");
-  for (int j = nlocal; j < nlocal+nghost; j++)
-    if (j == nlocal-1)
-      printf("%d | ", tag[j]);
-    else
-      printf("%d ", tag[j]);
-  printf("\n");
-  printf("map(tag): ");
-  for (int j = 0; j < nlocal+nghost; j++)
-    if (j == nlocal-1)
-      printf("%d | ", atom->map(tag[j]));
-    else
-      printf("%d ", atom->map(tag[j]));
-  printf("\n");
-  printf("bond_atom: ");
-  for (int j = 0; j < nlocal+nghost; j++)
-    if (j == nlocal-1)
-      printf("%d | ", atom->map(tag[j]));
-    else
-      printf("%d ", bond_atom[j][0]);
-  printf("\n");
-  printf("nspecial: ");
-  for (int j = 0; j < nlocal+nghost; j++)
-    if (j == nlocal-1)
-      printf("(%d, %d, %d) | ", nspecial[j][0], nspecial[j][1], nspecial[j][2]);
-    else
-      printf("(%d, %d, %d) ", nspecial[j][0], nspecial[j][1], nspecial[j][2]);
-  printf("\n");
-  printf("special: ");
-  for (int j = 0; j < nlocal+nghost; j++)
-    if (j == nlocal-1)
-      printf("(%d, %d) | ", special[j][0], special[j][1]);
-    else
-      printf("(%d, %d) ", special[j][0], special[j][1]);
-  printf("\n");
+  comm->forward_comm(this);
 
+  if (comm->me == 0) {
+    printf("nlocal: %d, nghost: %d\n", nlocal, nghost);
+    printf("tag: ");
+    for (int j = 0; j < nlocal+nghost; j++)
+      if (j == nlocal-1)
+        printf("%d | ", tag[j]);
+      else
+        printf("%d ", tag[j]);
+    printf("\n");
+    printf("image: ");
+    for (int j = 0; j < nlocal+nghost; j++) {
+      
+      int i1 = (atom->image[j] & IMGMASK) - IMGMAX;
+      int i2 = (atom->image[j] >> IMGBITS & IMGMASK) - IMGMAX;
+      int i3 = (atom->image[j] >> IMG2BITS) - IMGMAX;
+      if (j == nlocal-1)
+        printf("(%d %d %d)| ", i1, i2, i3);
+      else
+        printf("(%d %d %d)", i1, i2, i3);
+    }
+    printf("\n");
+    printf("special: ");
+    for (int j = 0; j < nlocal+nghost; j++)
+      if (j == nlocal-1)
+        printf("(%d, %d) | ", special[j][0], special[j][1]);
+      else
+        printf("(%d, %d) ", special[j][0], special[j][1]);
+    printf("\n");
+  }
 
   int *numneigh = list->numneigh;
   int *numneigh_max;
@@ -651,11 +642,9 @@ void PairMesoCNT::bond_neigh()
 
   // split neighbor list into neighbor chains based on bond topology
   
-  int **chainid, **chainpos, **bonded_atom1, **bonded_atom2;
+  int **chainid, **chainpos;
   memory->create_ragged(chainid, nbondlist, reduced_nlist, "pair:chainid");
   memory->create_ragged(chainpos, nbondlist, reduced_nlist, "pair:chainpos");  
-  memory->create_ragged(bonded_atom1, nbondlist, reduced_nlist, "pair::bonded_atom1");
-  memory->create_ragged(bonded_atom2, nbondlist, reduced_nlist, "pair::bonded_atom2");
   memory->create(numchainlist, nbondlist, "pair:numchainlist");
 
   bool empty_neigh = true;
@@ -666,32 +655,16 @@ void PairMesoCNT::bond_neigh()
 
     empty_neigh = false;
 
-    for (int j = 0; j < reduced_nlist[i]; j++) {
-      int jj = reduced_neighlist[i][j];
-      int jtag = tag[jj];
-      int jbond = bond_atom[atom->map(jtag)][0];
-
-      bonded_atom1[i][j] = -1;
-      bonded_atom2[i][j] = -1;
-      chainid[i][j] = -1;
-
-      bool newchain = true;
-      for (int k = 0; k < j; k++) {
-        int kk = reduced_neighlist[i][k];
-        int ktag = tag[kk];
-        int kbond = bond_atom[atom->map(ktag)][0];
-
-        // check if atoms are bonded
-        
-        if (jtag == kbond || jbond == ktag) {
-          if (bonded_atom1[i][j] == -1) bonded_atom1[i][j] = k;
-          else bonded_atom2[i][j] = k;
-          if (bonded_atom1[i][k] == -1) bonded_atom1[i][k] = j;
-          else bonded_atom2[i][k] = j;
-        }
-      }
-    }
+    // map local ids to reduced neighbor list ids
     
+    std::unordered_map<int, int> reduced_map;
+    for (int j = 0; j < reduced_nlist[i]; j++) {
+      reduced_map[reduced_neighlist[i][j]] = j;
+      chainid[i][j] = -1;
+      printf("(%d, %d, %d) ", j, reduced_neighlist[i][j], tag[reduced_neighlist[i][j]]);
+    }
+    printf("\n");
+
     // assign chain ids and positions
 
     for (int j = 0; j < reduced_nlist[i]; j++) {
@@ -707,45 +680,82 @@ void PairMesoCNT::bond_neigh()
       
       // down the chain
 
-      int current_atom = j;
-      int next_atom = bonded_atom1[i][j];
-      while (next_atom != -1) {
-        chainid[i][next_atom] = numchainlist[i];
-        chainpos[i][next_atom] = chainpos[i][current_atom] - 1;
-        if (bonded_atom1[i][next_atom] != current_atom) {
-          current_atom = next_atom;
-          next_atom = bonded_atom1[i][next_atom];
+      int curr_local = reduced_neighlist[i][j];
+      int next_local = atom->map(special[curr_local][0]);
+      int curr_reduced, next_reduced;
+
+      printf("up: ");
+      while (next_local != -1) {
+        printf("%d %d ", curr_local, next_local);
+        try {
+          curr_reduced = reduced_map.at(curr_local);
+          next_reduced = reduced_map.at(next_local);
+        }
+        catch (const std::out_of_range& e) {
+          break;
+        }
+        printf("| ");
+
+        chainid[i][next_reduced] = numchainlist[i];
+        chainpos[i][next_reduced] = chainpos[i][curr_reduced] - 1;
+        if (special[next_local][0] != tag[curr_local]) {
+          curr_local = next_local;
+          next_local = atom->map(special[next_local][0]);
         }
         else {
-          current_atom = next_atom;
-          next_atom = bonded_atom2[i][next_atom];
+          curr_local = next_local;
+          next_local = atom->map(special[next_local][1]);
         }
       }
+      printf("\n");
       
       // up the chain
-
-      current_atom = j;
-      next_atom = bonded_atom2[i][j];
-      while (next_atom != -1) {
-        chainid[i][next_atom] = numchainlist[i];
-        chainpos[i][next_atom] = chainpos[i][current_atom] + 1;
-        if (bonded_atom1[i][next_atom] != current_atom) {
-          current_atom = next_atom;
-          next_atom = bonded_atom1[i][next_atom];
+      
+      curr_local = reduced_neighlist[i][j];
+      next_local = atom->map(special[curr_local][1]);
+      
+      printf("down: ");
+      while (next_local != -1) {
+        printf("%d %d ", curr_local, next_local);
+        try {
+          curr_reduced = reduced_map.at(curr_local);
+          next_reduced = reduced_map.at(next_local);
+        }
+        catch (const std::out_of_range& e) {
+          break;
+        }
+        printf("| ");
+        
+        chainid[i][next_reduced] = numchainlist[i];
+        chainpos[i][next_reduced] = chainpos[i][curr_reduced] + 1;
+        if (special[next_local][0] != tag[curr_local]) {
+          curr_local = next_local;
+          next_local = atom->map(special[next_local][0]);
         }
         else {
-          current_atom = next_atom;
-          next_atom = bonded_atom2[i][next_atom];
+          curr_local = next_local;
+          next_local = atom->map(special[next_local][1]);
         }
       }
+
       numchainlist[i]++;
     }
-  }
-  
-  // destroy temporary arrays
 
-  memory->destroy(bonded_atom1);
-  memory->destroy(bonded_atom2);
+    printf("bond: %d\n", i);
+    printf("tag: ");
+    for (int j = 0; j < reduced_nlist[i]; j++)
+      printf("%d ", tag[reduced_neighlist[i][j]]);
+    printf("\n");
+    printf("chainid: ");
+    for (int j = 0; j < reduced_nlist[i]; j++)
+      printf("%d ", chainid[i][j]);
+    printf("\n");
+    printf("chainpos: ");
+    for (int j = 0; j < reduced_nlist[i]; j++)
+      printf("%d ", chainpos[i][j]);
+    printf("\n");
+    fflush(stdout);
+  }
   
   // count neighbor chain lengths per bond
 
@@ -884,6 +894,37 @@ void PairMesoCNT::neigh_common(int i1, int i2, int &numred, int *redlist)
   }
 }
 
+
+/* ---------------------------------------------------------------------- */
+
+int PairMesoCNT::pack_forward_comm(int n, int *list, double *buf,
+                               int /*pbc_flag*/, int * /*pbc*/)
+{
+  int i,j,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = ubuf(atom->special[j][0]).d;
+    buf[m++] = ubuf(atom->special[j][1]).d;
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMesoCNT::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    atom->special[i][0] = (tagint) ubuf(buf[m++]).i;
+    atom->special[i][1] = (tagint) ubuf(buf[m++]).i;
+  }
+}
+
 /* ----------------------------------------------------------------------
    count neighbor chains of given bond
 ------------------------------------------------------------------------- */
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index 70445587e7..fde5feb36b 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -31,6 +31,9 @@ class PairMesoCNT : public Pair {
   void coeff(int, char **) override;
   void init_style() override;
   double init_one(int, int) override;
+  
+  int pack_forward_comm(int, int *, double *, int, int *) override;
+  void unpack_forward_comm(int, int, double *) override;
 
  protected:
   int nend_types;

From ee6e47388a6687ce78cff74985d224ec5ce47172 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Thu, 5 May 2022 11:41:30 +0100
Subject: [PATCH 035/443] used domain->closest_image to find proper local ids
 for bonded atoms, method works

---
 src/MESONT/pair_mesocnt.cpp | 46 +++++++++++++++++++++++++++++--------
 1 file changed, 37 insertions(+), 9 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index daa33ffafb..6c8a0e8f36 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -20,6 +20,7 @@
 
 #include "atom.h"
 #include "comm.h"
+#include "domain.h"
 #include "error.h"
 #include "force.h"
 #include "math_const.h"
@@ -564,6 +565,19 @@ void PairMesoCNT::bond_neigh()
 
   comm->forward_comm(this);
 
+  // create version of atom->special with local ids and correct images
+  
+  int atom1, atom2;
+  int **special_local;
+  memory->create(special_local, nlocal+nghost, 2, "pair:special_local");
+  for (int i = 0; i < nlocal+nghost; i++) {
+    atom1 = atom->map(special[i][0]);
+    atom2 = atom->map(special[i][1]);
+    special_local[i][0] = domain->closest_image(i, atom1);
+    special_local[i][1] = domain->closest_image(i, atom2);
+    printf("atom1: %d, atom2: %d, closest1: %d, closest2: %d\n", atom1, atom2, special_local[i][0], special_local[i][1]);
+  }
+
   if (comm->me == 0) {
     printf("nlocal: %d, nghost: %d\n", nlocal, nghost);
     printf("tag: ");
@@ -573,9 +587,23 @@ void PairMesoCNT::bond_neigh()
       else
         printf("%d ", tag[j]);
     printf("\n");
+    printf("sametag: ");
+    for (int j = 0; j < nlocal+nghost; j++)
+      if (j == nlocal-1)
+        printf("%d | ", atom->sametag[j]);
+      else
+        printf("%d ", atom->sametag[j]);
+    printf("\n");
+    printf("x: ");
+    for (int j = 0; j < nlocal+nghost; j++) {
+      if (j == nlocal-1)
+        printf("%f | ", atom->x[j][0]);
+      else
+        printf("%f ", atom->x[j][0]);
+    }
+    printf("\n");
     printf("image: ");
     for (int j = 0; j < nlocal+nghost; j++) {
-      
       int i1 = (atom->image[j] & IMGMASK) - IMGMAX;
       int i2 = (atom->image[j] >> IMGBITS & IMGMASK) - IMGMAX;
       int i3 = (atom->image[j] >> IMG2BITS) - IMGMAX;
@@ -681,7 +709,7 @@ void PairMesoCNT::bond_neigh()
       // down the chain
 
       int curr_local = reduced_neighlist[i][j];
-      int next_local = atom->map(special[curr_local][0]);
+      int next_local = special_local[curr_local][0];
       int curr_reduced, next_reduced;
 
       printf("up: ");
@@ -698,13 +726,13 @@ void PairMesoCNT::bond_neigh()
 
         chainid[i][next_reduced] = numchainlist[i];
         chainpos[i][next_reduced] = chainpos[i][curr_reduced] - 1;
-        if (special[next_local][0] != tag[curr_local]) {
+        if (special_local[next_local][0] != curr_local) {
           curr_local = next_local;
-          next_local = atom->map(special[next_local][0]);
+          next_local = special_local[next_local][0];
         }
         else {
           curr_local = next_local;
-          next_local = atom->map(special[next_local][1]);
+          next_local = special_local[next_local][1];
         }
       }
       printf("\n");
@@ -712,7 +740,7 @@ void PairMesoCNT::bond_neigh()
       // up the chain
       
       curr_local = reduced_neighlist[i][j];
-      next_local = atom->map(special[curr_local][1]);
+      next_local = special_local[curr_local][1];
       
       printf("down: ");
       while (next_local != -1) {
@@ -728,13 +756,13 @@ void PairMesoCNT::bond_neigh()
         
         chainid[i][next_reduced] = numchainlist[i];
         chainpos[i][next_reduced] = chainpos[i][curr_reduced] + 1;
-        if (special[next_local][0] != tag[curr_local]) {
+        if (special_local[next_local][0] != curr_local) {
           curr_local = next_local;
-          next_local = atom->map(special[next_local][0]);
+          next_local = special_local[next_local][0];
         }
         else {
           curr_local = next_local;
-          next_local = atom->map(special[next_local][1]);
+          next_local = special_local[next_local][1];
         }
       }
 

From 055ed246532ab2e08e8f2cea4521a4dc0f247480 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Thu, 5 May 2022 11:43:37 +0100
Subject: [PATCH 036/443] removed print statements again

---
 src/MESONT/pair_mesocnt.cpp | 69 -------------------------------------
 1 file changed, 69 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 6c8a0e8f36..c22fe56c20 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -575,51 +575,6 @@ void PairMesoCNT::bond_neigh()
     atom2 = atom->map(special[i][1]);
     special_local[i][0] = domain->closest_image(i, atom1);
     special_local[i][1] = domain->closest_image(i, atom2);
-    printf("atom1: %d, atom2: %d, closest1: %d, closest2: %d\n", atom1, atom2, special_local[i][0], special_local[i][1]);
-  }
-
-  if (comm->me == 0) {
-    printf("nlocal: %d, nghost: %d\n", nlocal, nghost);
-    printf("tag: ");
-    for (int j = 0; j < nlocal+nghost; j++)
-      if (j == nlocal-1)
-        printf("%d | ", tag[j]);
-      else
-        printf("%d ", tag[j]);
-    printf("\n");
-    printf("sametag: ");
-    for (int j = 0; j < nlocal+nghost; j++)
-      if (j == nlocal-1)
-        printf("%d | ", atom->sametag[j]);
-      else
-        printf("%d ", atom->sametag[j]);
-    printf("\n");
-    printf("x: ");
-    for (int j = 0; j < nlocal+nghost; j++) {
-      if (j == nlocal-1)
-        printf("%f | ", atom->x[j][0]);
-      else
-        printf("%f ", atom->x[j][0]);
-    }
-    printf("\n");
-    printf("image: ");
-    for (int j = 0; j < nlocal+nghost; j++) {
-      int i1 = (atom->image[j] & IMGMASK) - IMGMAX;
-      int i2 = (atom->image[j] >> IMGBITS & IMGMASK) - IMGMAX;
-      int i3 = (atom->image[j] >> IMG2BITS) - IMGMAX;
-      if (j == nlocal-1)
-        printf("(%d %d %d)| ", i1, i2, i3);
-      else
-        printf("(%d %d %d)", i1, i2, i3);
-    }
-    printf("\n");
-    printf("special: ");
-    for (int j = 0; j < nlocal+nghost; j++)
-      if (j == nlocal-1)
-        printf("(%d, %d) | ", special[j][0], special[j][1]);
-      else
-        printf("(%d, %d) ", special[j][0], special[j][1]);
-    printf("\n");
   }
 
   int *numneigh = list->numneigh;
@@ -689,9 +644,7 @@ void PairMesoCNT::bond_neigh()
     for (int j = 0; j < reduced_nlist[i]; j++) {
       reduced_map[reduced_neighlist[i][j]] = j;
       chainid[i][j] = -1;
-      printf("(%d, %d, %d) ", j, reduced_neighlist[i][j], tag[reduced_neighlist[i][j]]);
     }
-    printf("\n");
 
     // assign chain ids and positions
 
@@ -712,9 +665,7 @@ void PairMesoCNT::bond_neigh()
       int next_local = special_local[curr_local][0];
       int curr_reduced, next_reduced;
 
-      printf("up: ");
       while (next_local != -1) {
-        printf("%d %d ", curr_local, next_local);
         try {
           curr_reduced = reduced_map.at(curr_local);
           next_reduced = reduced_map.at(next_local);
@@ -722,7 +673,6 @@ void PairMesoCNT::bond_neigh()
         catch (const std::out_of_range& e) {
           break;
         }
-        printf("| ");
 
         chainid[i][next_reduced] = numchainlist[i];
         chainpos[i][next_reduced] = chainpos[i][curr_reduced] - 1;
@@ -735,16 +685,13 @@ void PairMesoCNT::bond_neigh()
           next_local = special_local[next_local][1];
         }
       }
-      printf("\n");
       
       // up the chain
       
       curr_local = reduced_neighlist[i][j];
       next_local = special_local[curr_local][1];
       
-      printf("down: ");
       while (next_local != -1) {
-        printf("%d %d ", curr_local, next_local);
         try {
           curr_reduced = reduced_map.at(curr_local);
           next_reduced = reduced_map.at(next_local);
@@ -752,7 +699,6 @@ void PairMesoCNT::bond_neigh()
         catch (const std::out_of_range& e) {
           break;
         }
-        printf("| ");
         
         chainid[i][next_reduced] = numchainlist[i];
         chainpos[i][next_reduced] = chainpos[i][curr_reduced] + 1;
@@ -768,21 +714,6 @@ void PairMesoCNT::bond_neigh()
 
       numchainlist[i]++;
     }
-
-    printf("bond: %d\n", i);
-    printf("tag: ");
-    for (int j = 0; j < reduced_nlist[i]; j++)
-      printf("%d ", tag[reduced_neighlist[i][j]]);
-    printf("\n");
-    printf("chainid: ");
-    for (int j = 0; j < reduced_nlist[i]; j++)
-      printf("%d ", chainid[i][j]);
-    printf("\n");
-    printf("chainpos: ");
-    for (int j = 0; j < reduced_nlist[i]; j++)
-      printf("%d ", chainpos[i][j]);
-    printf("\n");
-    fflush(stdout);
   }
   
   // count neighbor chain lengths per bond

From 09f82d5fea134fb4495be8c158504aa42ade4796 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Thu, 5 May 2022 12:35:44 +0100
Subject: [PATCH 037/443] removed old neighbor chain construction functions

---
 src/MESONT/pair_mesocnt.cpp | 201 ++++++------------------------------
 src/MESONT/pair_mesocnt.h   |   5 -
 2 files changed, 33 insertions(+), 173 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index c22fe56c20..c962b87b0c 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -560,7 +560,6 @@ void PairMesoCNT::bond_neigh()
   int nbondlist = neighbor->nbondlist;
 
   int *type = atom->type;
-  tagint *tag = atom->tag;
   tagint **special = atom->special;
 
   comm->forward_comm(this);
@@ -570,6 +569,7 @@ void PairMesoCNT::bond_neigh()
   int atom1, atom2;
   int **special_local;
   memory->create(special_local, nlocal+nghost, 2, "pair:special_local");
+  
   for (int i = 0; i < nlocal+nghost; i++) {
     atom1 = atom->map(special[i][0]);
     atom2 = atom->map(special[i][1]);
@@ -580,6 +580,7 @@ void PairMesoCNT::bond_neigh()
   int *numneigh = list->numneigh;
   int *numneigh_max;
   memory->create(numneigh_max, nbondlist, "pair:numneigh_max");
+  
   for (int i = 0; i < nbondlist; i++) {
     int i1 = bondlist[i][0];
     int i2 = bondlist[i][1];
@@ -608,12 +609,7 @@ void PairMesoCNT::bond_neigh()
   for (int i = 0; i < nbondlist; i++) {
     int i1 = bondlist[i][0];
     int i2 = bondlist[i][1];
-
     neigh_common(i1, i2, reduced_nlist[i], reduced_neighlist[i]);
-
-    // sort list according to atom-id
-
-    sort(reduced_neighlist[i], reduced_nlist[i]);
   }
 
   // resize chain arrays
@@ -659,63 +655,46 @@ void PairMesoCNT::bond_neigh()
       chainid[i][j] = numchainlist[i];
       chainpos[i][j] = 0;
       
-      // down the chain
-
-      int curr_local = reduced_neighlist[i][j];
-      int next_local = special_local[curr_local][0];
+      int curr_local, next_local;
       int curr_reduced, next_reduced;
 
-      while (next_local != -1) {
-        try {
-          curr_reduced = reduced_map.at(curr_local);
-          next_reduced = reduced_map.at(next_local);
-        }
-        catch (const std::out_of_range& e) {
-          break;
-        }
+      // down the chain: k = 0; up the chain: k = 1
 
-        chainid[i][next_reduced] = numchainlist[i];
-        chainpos[i][next_reduced] = chainpos[i][curr_reduced] - 1;
-        if (special_local[next_local][0] != curr_local) {
-          curr_local = next_local;
-          next_local = special_local[next_local][0];
-        }
-        else {
-          curr_local = next_local;
-          next_local = special_local[next_local][1];
+      for (int k = 0; k < 2; k++) {
+        curr_local = reduced_neighlist[i][j];
+        next_local = special_local[curr_local][k];
+
+        while (next_local != -1) {
+          try {
+            curr_reduced = reduced_map.at(curr_local);
+            next_reduced = reduced_map.at(next_local);
+          }
+          catch (const std::out_of_range& e) {
+            break;
+          }
+
+          chainid[i][next_reduced] = numchainlist[i];
+          if (k == 0)
+            chainpos[i][next_reduced] = chainpos[i][curr_reduced] - 1;
+          else 
+            chainpos[i][next_reduced] = chainpos[i][curr_reduced] + 1;
+          if (special_local[next_local][0] != curr_local) {
+            curr_local = next_local;
+            next_local = special_local[next_local][0];
+          }
+          else {
+            curr_local = next_local;
+            next_local = special_local[next_local][1];
+          }
         }
       }
       
-      // up the chain
-      
-      curr_local = reduced_neighlist[i][j];
-      next_local = special_local[curr_local][1];
-      
-      while (next_local != -1) {
-        try {
-          curr_reduced = reduced_map.at(curr_local);
-          next_reduced = reduced_map.at(next_local);
-        }
-        catch (const std::out_of_range& e) {
-          break;
-        }
-        
-        chainid[i][next_reduced] = numchainlist[i];
-        chainpos[i][next_reduced] = chainpos[i][curr_reduced] + 1;
-        if (special_local[next_local][0] != curr_local) {
-          curr_local = next_local;
-          next_local = special_local[next_local][0];
-        }
-        else {
-          curr_local = next_local;
-          next_local = special_local[next_local][1];
-        }
-      }
-
       numchainlist[i]++;
     }
   }
   
+  memory->destroy(special_local);
+
   // count neighbor chain lengths per bond
 
   int **chainpos_min, **chainpos_max;
@@ -885,121 +864,7 @@ void PairMesoCNT::unpack_forward_comm(int n, int first, double *buf)
 }
 
 /* ----------------------------------------------------------------------
-   count neighbor chains of given bond
-------------------------------------------------------------------------- */
-
-int PairMesoCNT::count_chains(int *redlist, int numred)
-{
-  if (numred == 0) return 0;
-
-  tagint *tag = atom->tag;
-  tagint *mol = atom->molecule;
-  int count = 1;
-
-  // split neighbor list and count chains
-
-  for (int j = 0; j < numred - 1; j++) {
-    int j1 = redlist[j];
-    int j2 = redlist[j + 1];
-    if (tag[j2] - tag[j1] != 1 || mol[j1] != mol[j2]) count++;
-  }
-
-  return count;
-}
-/* ----------------------------------------------------------------------
-   count lengths of neighbor chains of given bond
-------------------------------------------------------------------------- */
-
-void PairMesoCNT::chain_lengths(int *redlist, int numred, int *nchain)
-{
-  if (numred == 0) return;
-
-  tagint *tag = atom->tag;
-  tagint *mol = atom->molecule;
-  int clen = 0;
-  int cid = 0;
-
-  // split neighbor list into connected chains
-
-  for (int j = 0; j < numred - 1; j++) {
-    int j1 = redlist[j];
-    int j2 = redlist[j + 1];
-    clen++;
-    if (tag[j2] - tag[j1] != 1 || mol[j1] != mol[j2]) {
-      nchain[cid++] = clen;
-      clen = 0;
-    }
-  }
-  clen++;
-  nchain[cid++] = clen;
-}
-
-/* ----------------------------------------------------------------------
-   split neighbors into chains and identify ends
-------------------------------------------------------------------------- */
-
-void PairMesoCNT::chain_split(int *redlist, int numred, int *nchain, int **chain, int *end)
-{
-  if (numred == 0) return;
-
-  tagint *tag = atom->tag;
-  tagint *mol = atom->molecule;
-  int clen = 0;
-  int cid = 0;
-
-  // split neighbor list into connected chains
-
-  for (int j = 0; j < numred - 1; j++) {
-    int j1 = redlist[j];
-    int j2 = redlist[j + 1];
-    chain[cid][clen++] = j1;
-    if (tag[j2] - tag[j1] != 1 || mol[j1] != mol[j2]) {
-      cid++;
-      clen = 0;
-    }
-  }
-  chain[cid][clen++] = redlist[numred - 1];
-  cid++;
-
-  // check for chain ends
-
-  for (int j = 0; j < cid; j++) {
-    int cstart = chain[j][0];
-    int cend = chain[j][nchain[j] - 1];
-
-    if (match_end(atom->type[cstart]))
-      end[j] = 1;
-    else if (match_end(atom->type[cend]))
-      end[j] = 2;
-    else
-      end[j] = 0;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   insertion sort list according to corresponding atom ID
-------------------------------------------------------------------------- */
-
-void PairMesoCNT::sort(int *list, int size)
-{
-  int i, j, temp1, temp2;
-  tagint *tag = atom->tag;
-  for (i = 1; i < size; i++) {
-    j = i;
-    temp1 = list[j - 1];
-    temp2 = list[j];
-    while (j > 0 && tag[temp1] > tag[temp2]) {
-      list[j] = temp1;
-      list[j - 1] = temp2;
-      j--;
-      temp1 = list[j - 1];
-      temp2 = list[j];
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   insertion sort list according to corresponding atom ID
+   check if type is in end_types
 ------------------------------------------------------------------------- */
 
 bool PairMesoCNT::match_end(int type)
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index fde5feb36b..4933edeb5c 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -58,16 +58,11 @@ class PairMesoCNT : public Pair {
   double **uinf_coeff, **gamma_coeff, ****phi_coeff, ****usemi_coeff;
   double **flocal, **fglobal, **basis;
 
-  int count_chains(int *, int);
-
   bool match_end(int);
 
   void allocate();
   void bond_neigh();
   void neigh_common(int, int, int &, int *);
-  void chain_lengths(int *, int, int *);
-  void chain_split(int *, int, int *, int **, int *);
-  void sort(int *, int);
   void read_file(const char *);
   void read_data(PotentialFileReader &, double *, double &, double &, int);
   void read_data(PotentialFileReader &, double **, double &, double &, double &, double &, int);

From dd5305bfd09a1c26e55274395b4588d86c047eaa Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 11 May 2022 17:43:44 +0100
Subject: [PATCH 038/443] added self-interaction chain identification, now
 needs to be removed

---
 src/MESONT/pair_mesocnt.cpp | 42 +++++++++++++++++++++++++++----------
 1 file changed, 31 insertions(+), 11 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index c962b87b0c..22126ea32a 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -596,7 +596,7 @@ void PairMesoCNT::bond_neigh()
       numneigh2 = 0;
     else
       numneigh2 = numneigh[i2];
-    numneigh_max[i] = numneigh1 + numneigh2;
+    numneigh_max[i] = numneigh1 + numneigh2 + 2;
   }
 
   // create temporary arrays for chain creation
@@ -642,6 +642,8 @@ void PairMesoCNT::bond_neigh()
       chainid[i][j] = -1;
     }
 
+    int selfid = -1;
+
     // assign chain ids and positions
 
     for (int j = 0; j < reduced_nlist[i]; j++) {
@@ -654,6 +656,9 @@ void PairMesoCNT::bond_neigh()
       
       chainid[i][j] = numchainlist[i];
       chainpos[i][j] = 0;
+
+      if (reduced_neighlist[i][j] == bondlist[i][0])
+        selfid = numchainlist[i];
       
       int curr_local, next_local;
       int curr_reduced, next_reduced;
@@ -686,6 +691,8 @@ void PairMesoCNT::bond_neigh()
             curr_local = next_local;
             next_local = special_local[next_local][1];
           }
+
+          if (curr_local == bondlist[i][0]) selfid = numchainlist[i];
         }
       }
       
@@ -754,6 +761,19 @@ void PairMesoCNT::bond_neigh()
       else endlist[i][j] = 0;
     }
   }
+
+  for (int i = 0; i < nbondlist; i++) {
+    printf("bond: %d\n", i + 1);
+    for (int j = 0; j < reduced_nlist[i]; j++)
+      printf("%d ", atom->tag[reduced_neighlist[i][j]]);
+    printf("\n");
+    for (int j = 0; j < numchainlist[i]; j++) {
+      printf("chain %d: ", j + 1);
+      for (int k = 0; k < nchainlist[i][j]; k++)
+        printf("%d ", atom->tag[chainlist[i][j][k]]);
+      printf("\n");
+    }
+  }
   
   // destroy remaining temporary arrays for chain creation
 
@@ -805,19 +825,21 @@ void PairMesoCNT::neigh_common(int i1, int i2, int &numred, int *redlist)
     numneigh2 = numneigh[i2];
   }
 
-  int numneigh_max = numneigh1 + numneigh2;
   numred = 0;
-  if (numneigh_max < 2) return;
 
   for (int j = 0; j < numneigh1; j++) {
-    int ind = neighlist1[j];
-    if (mol[ind] == mol[i1] && abs(tag[ind] - tag[i1]) < SELF_CUTOFF) continue;
+    int ind = neighlist1[j] & NEIGHMASK;
     redlist[numred++] = ind;
   }
   int inflag = 0;
-  for (int j2 = 0; j2 < numneigh2; j2++) {
-    for (int j1 = 0; j1 < numneigh1; j1++) {
-      if (neighlist1[j1] == neighlist2[j2]) {
+  for (int j2 = 0; j2 < numneigh2 + 2; j2++) {
+    int ind2;
+    if (j2 == numneigh2) ind2 = i1;
+    else if (j2 == numneigh2 + 1) ind2 = i2;
+    else ind2 = neighlist2[j2] & NEIGHMASK;
+    for (int j1 = 0; j1 < numred; j1++) {
+      int ind1 = redlist[j1] & NEIGHMASK;
+      if (ind1 == ind2) {
         inflag = 1;
         break;
       }
@@ -826,9 +848,7 @@ void PairMesoCNT::neigh_common(int i1, int i2, int &numred, int *redlist)
       inflag = 0;
       continue;
     }
-    int ind = neighlist2[j2];
-    if (mol[ind] == mol[i2] && abs(tag[ind] - tag[i2]) < SELF_CUTOFF) continue;
-    redlist[numred++] = ind;
+    redlist[numred++] = ind2;
   }
 }
 

From 2a7d6adb314304e2bfe5bc40bf1d791ded728c64 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 11 May 2022 19:07:32 +0100
Subject: [PATCH 039/443] added self-interaction exclusion based on bond
 topology

---
 src/MESONT/pair_mesocnt.cpp | 35 ++++++++++++++++++++++++++---------
 1 file changed, 26 insertions(+), 9 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 22126ea32a..01781803bc 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -621,9 +621,11 @@ void PairMesoCNT::bond_neigh()
 
   // split neighbor list into neighbor chains based on bond topology
   
+  int *selfid;
   int **chainid, **chainpos;
   memory->create_ragged(chainid, nbondlist, reduced_nlist, "pair:chainid");
   memory->create_ragged(chainpos, nbondlist, reduced_nlist, "pair:chainpos");  
+  memory->create(selfid, nbondlist, "pair:selfid");
   memory->create(numchainlist, nbondlist, "pair:numchainlist");
 
   bool empty_neigh = true;
@@ -642,8 +644,6 @@ void PairMesoCNT::bond_neigh()
       chainid[i][j] = -1;
     }
 
-    int selfid = -1;
-
     // assign chain ids and positions
 
     for (int j = 0; j < reduced_nlist[i]; j++) {
@@ -658,7 +658,7 @@ void PairMesoCNT::bond_neigh()
       chainpos[i][j] = 0;
 
       if (reduced_neighlist[i][j] == bondlist[i][0])
-        selfid = numchainlist[i];
+        selfid[i] = numchainlist[i];
       
       int curr_local, next_local;
       int curr_reduced, next_reduced;
@@ -692,12 +692,14 @@ void PairMesoCNT::bond_neigh()
             next_local = special_local[next_local][1];
           }
 
-          if (curr_local == bondlist[i][0]) selfid = numchainlist[i];
+          if (curr_local == bondlist[i][0]) 
+            selfid[i] = numchainlist[i];
         }
       }
       
       numchainlist[i]++;
     }
+    numchainlist[i]--;
   }
   
   memory->destroy(special_local);
@@ -718,9 +720,16 @@ void PairMesoCNT::bond_neigh()
     
     for (int j = 0; j < reduced_nlist[i]; j++) {
       int cid = chainid[i][j];
-      int cpos = chainpos[i][j];
-      if (cpos < chainpos_min[i][cid]) chainpos_min[i][cid] = cpos;
-      if (cpos > chainpos_max[i][cid]) chainpos_max[i][cid] = cpos;
+      if (cid < selfid[i]) {
+        int cpos = chainpos[i][j];
+        if (cpos < chainpos_min[i][cid]) chainpos_min[i][cid] = cpos;
+        if (cpos > chainpos_max[i][cid]) chainpos_max[i][cid] = cpos;
+      }
+      else if (cid > selfid[i]) {
+        int cpos = chainpos[i][j];
+        if (cpos < chainpos_min[i][cid - 1]) chainpos_min[i][cid - 1] = cpos;
+        if (cpos > chainpos_max[i][cid - 1]) chainpos_max[i][cid - 1] = cpos;
+      }
     }
 
     for (int j = 0; j < numchainlist[i]; j++) {
@@ -745,8 +754,14 @@ void PairMesoCNT::bond_neigh()
     
     for (int j = 0; j < reduced_nlist[i]; j++) {
       int cid = chainid[i][j];
-      int cpos = chainpos[i][j] - chainpos_min[i][cid];
-      chainlist[i][cid][cpos] = reduced_neighlist[i][j];
+      if (cid < selfid[i]) {
+        int cpos = chainpos[i][j] - chainpos_min[i][cid];
+        chainlist[i][cid][cpos] = reduced_neighlist[i][j];
+      }
+      else if (cid > selfid[i]){
+        int cpos = chainpos[i][j] - chainpos_min[i][cid - 1];
+        chainlist[i][cid - 1][cpos] = reduced_neighlist[i][j];
+      }
     }
 
     // check for ends
@@ -762,6 +777,7 @@ void PairMesoCNT::bond_neigh()
     }
   }
 
+  /*
   for (int i = 0; i < nbondlist; i++) {
     printf("bond: %d\n", i + 1);
     for (int j = 0; j < reduced_nlist[i]; j++)
@@ -774,6 +790,7 @@ void PairMesoCNT::bond_neigh()
       printf("\n");
     }
   }
+  */
   
   // destroy remaining temporary arrays for chain creation
 

From f15c4852c93700d38ccd257fbf21698f99be5576 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 11 May 2022 20:29:16 +0100
Subject: [PATCH 040/443] added forward comm case for less than two 1-2
 neighbors (for cnt ends)

---
 src/MESONT/pair_mesocnt.cpp | 14 +++++++++++---
 1 file changed, 11 insertions(+), 3 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 01781803bc..33fd88b32c 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -60,7 +60,7 @@ PairMesoCNT::PairMesoCNT(LAMMPS *lmp) : Pair(lmp)
   writedata = 0;
   ghostneigh = 0;
 
-  comm_forward = 2;
+  comm_forward = 3;
 }
 
 /* ----------------------------------------------------------------------
@@ -880,8 +880,12 @@ int PairMesoCNT::pack_forward_comm(int n, int *list, double *buf,
   m = 0;
   for (i = 0; i < n; i++) {
     j = list[i];
+    buf[m++] = ubuf(atom->nspecial[j][0]).d;
     buf[m++] = ubuf(atom->special[j][0]).d;
-    buf[m++] = ubuf(atom->special[j][1]).d;
+    if (atom->nspecial[j][0] == 1)
+      buf[m++] = ubuf(-1).d;
+    else
+      buf[m++] = ubuf(atom->special[j][1]).d;
   }
   return m;
 }
@@ -895,8 +899,12 @@ void PairMesoCNT::unpack_forward_comm(int n, int first, double *buf)
   m = 0;
   last = first + n;
   for (i = first; i < last; i++) {
+    atom->nspecial[i][0] = (int) ubuf(buf[m++]).i;
     atom->special[i][0] = (tagint) ubuf(buf[m++]).i;
-    atom->special[i][1] = (tagint) ubuf(buf[m++]).i;
+    if (atom->nspecial[i][0] == 1)
+      atom->special[i][1] = -1;
+    else
+      atom->special[i][1] = (tagint) ubuf(buf[m++]).i;
   }
 }
 

From ad25fd78e05a428cc6fad87a80cc5c0fc27f126a Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Thu, 12 May 2022 14:31:15 +0100
Subject: [PATCH 041/443] fixed forward comm bug for tube ends

---
 src/MESONT/pair_mesocnt.cpp | 19 ++++++++++++-------
 1 file changed, 12 insertions(+), 7 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 33fd88b32c..3a91fb1d26 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -560,6 +560,7 @@ void PairMesoCNT::bond_neigh()
   int nbondlist = neighbor->nbondlist;
 
   int *type = atom->type;
+  int **nspecial = atom->nspecial;
   tagint **special = atom->special;
 
   comm->forward_comm(this);
@@ -572,9 +573,14 @@ void PairMesoCNT::bond_neigh()
   
   for (int i = 0; i < nlocal+nghost; i++) {
     atom1 = atom->map(special[i][0]);
-    atom2 = atom->map(special[i][1]);
     special_local[i][0] = domain->closest_image(i, atom1);
-    special_local[i][1] = domain->closest_image(i, atom2);
+    if (nspecial[i][0] == 1)
+      special_local[i][1] = -1;
+    else {
+      atom2 = atom->map(special[i][1]);
+      special_local[i][1] = domain->closest_image(i, atom2);
+    }
+    // printf("%d %d %d (%d) %d (%d)\n", atom->tag[i], nspecial[i][0], atom->tag[atom1], atom1, atom->tag[atom2], atom2);
   }
 
   int *numneigh = list->numneigh;
@@ -791,7 +797,7 @@ void PairMesoCNT::bond_neigh()
     }
   }
   */
-  
+
   // destroy remaining temporary arrays for chain creation
 
   memory->destroy(reduced_neighlist);
@@ -901,10 +907,9 @@ void PairMesoCNT::unpack_forward_comm(int n, int first, double *buf)
   for (i = first; i < last; i++) {
     atom->nspecial[i][0] = (int) ubuf(buf[m++]).i;
     atom->special[i][0] = (tagint) ubuf(buf[m++]).i;
-    if (atom->nspecial[i][0] == 1)
-      atom->special[i][1] = -1;
-    else
-      atom->special[i][1] = (tagint) ubuf(buf[m++]).i;
+    if (atom->nspecial[i][0] > 1)
+      atom->special[i][1] = (tagint) ubuf(buf[m]).i;
+    m++;
   }
 }
 

From e8493a08b478da9fd10bce9cdc9edba20dbcedde Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Thu, 12 May 2022 15:46:23 +0100
Subject: [PATCH 042/443] destroying selfid

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

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 3a91fb1d26..20011b806e 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -809,6 +809,7 @@ void PairMesoCNT::bond_neigh()
   memory->destroy(chainpos);
 
   memory->destroy(numneigh_max);
+  memory->destroy(selfid);
 
   // resize potential arrays
 

From d37df9350ca33252b7e01e5234f3779d18445a70 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 27 May 2022 15:13:27 +0100
Subject: [PATCH 043/443] added buckled flag as custom atom property to
 angle_mesocnt, used by pair_mesocnt to determine if substitute chain
 heuristic can be used

---
 src/MESONT/angle_mesocnt.cpp | 16 ++++++++++++++++
 src/MESONT/angle_mesocnt.h   |  1 +
 src/MESONT/pair_mesocnt.cpp  | 24 ++++++++++++++++++++++--
 src/MESONT/pair_mesocnt.h    |  2 +-
 4 files changed, 40 insertions(+), 3 deletions(-)

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index 85a45b5c7e..ede39d8e3c 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -20,6 +20,7 @@
 #include "force.h"
 #include "math_const.h"
 #include "memory.h"
+#include "modify.h"
 #include "neighbor.h"
 
 #include <cmath>
@@ -72,6 +73,10 @@ void AngleMesoCNT::compute(int eflag, int vflag)
   int nlocal = atom->nlocal;
   int newton_bond = force->newton_bond;
 
+  int flag, cols;
+  int index = atom->find_custom("buckled", flag, cols);
+  int *buckled = atom->ivector[index];
+
   for (n = 0; n < nanglelist; n++) {
     i1 = anglelist[n][0];
     i2 = anglelist[n][1];
@@ -117,12 +122,16 @@ void AngleMesoCNT::compute(int eflag, int vflag)
       tk = kh[type] * dtheta;
       if (eflag) eangle = tk * dtheta;
       a = -2.0 * tk * s;
+
+      buckled[i2] = 0;
     }
     // bending buckling
     else {
       if (eflag) eangle = kb[type] * fabs(dtheta) + thetab[type] * (kh[type] * thetab[type] - kb[type]);
       if (dtheta < 0) a = kb[type] * s;
       else a = -kb[type] * s;
+
+      buckled[i2] = 1;
     }
     a11 = a * c / rsq1;
     a12 = -a / (r1 * r2);
@@ -208,6 +217,13 @@ void AngleMesoCNT::coeff(int narg, char **arg)
   if (count == 0) error->all(FLERR, "Incorrect args for angle coefficients");
 }
 
+void AngleMesoCNT::init_style()
+{
+  char *id_fix = utils::strdup("angle_mesocnt_buckled");
+  if (modify->find_fix(id_fix) < 0)
+    modify->add_fix(std::string(id_fix)+" all property/atom i_buckled ghost yes");
+}
+
 /* ---------------------------------------------------------------------- */
 
 double AngleMesoCNT::equilibrium_angle(int i)
diff --git a/src/MESONT/angle_mesocnt.h b/src/MESONT/angle_mesocnt.h
index 34960e4de8..faec85f1c2 100644
--- a/src/MESONT/angle_mesocnt.h
+++ b/src/MESONT/angle_mesocnt.h
@@ -28,6 +28,7 @@ class AngleMesoCNT : public Angle {
   ~AngleMesoCNT() override;
   void compute(int, int) override;
   void coeff(int, char **) override;
+  void init_style() override;
   double equilibrium_angle(int) override;
   void write_restart(FILE *) override;
   void read_restart(FILE *) override;
diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 20011b806e..6b5946783e 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -33,6 +33,7 @@
 
 #include <cmath>
 #include <cstring>
+#include <string>
 #include <unordered_map>
 
 using namespace LAMMPS_NS;
@@ -83,6 +84,7 @@ PairMesoCNT::~PairMesoCNT()
     memory->destroy(numchainlist);
     memory->destroy(nchainlist);
     memory->destroy(endlist);
+    memory->destroy(modelist);
     memory->destroy(chainlist);
 
     memory->destroy(w);
@@ -134,6 +136,7 @@ void PairMesoCNT::allocate()
   memory->create(numchainlist, init_size, "pair:numchainlist");
   memory->create(nchainlist, init_size, init_size, "pair:nchainlist");
   memory->create(endlist, init_size, init_size, "pair:endlist");
+  memory->create(modelist, init_size, init_size, "pair:modelist");
   memory->create(chainlist, init_size, init_size, init_size, "pair:chainlist");
 
   memory->create(w, init_size, "pair:w");
@@ -563,6 +566,9 @@ void PairMesoCNT::bond_neigh()
   int **nspecial = atom->nspecial;
   tagint **special = atom->special;
 
+  int flag, cols;
+  int buckled_index = atom->find_custom("buckled", flag, cols);
+
   comm->forward_comm(this);
 
   // create version of atom->special with local ids and correct images
@@ -623,6 +629,7 @@ void PairMesoCNT::bond_neigh()
   memory->destroy(numchainlist);
   memory->destroy(nchainlist);
   memory->destroy(endlist);
+  memory->destroy(modelist);
   memory->destroy(chainlist);
 
   // split neighbor list into neighbor chains based on bond topology
@@ -749,6 +756,7 @@ void PairMesoCNT::bond_neigh()
   // MEMORY: prevent zero-size array creation for chainlist
 
   memory->create_ragged(endlist, nbondlist, numchainlist, "pair:endlist");
+  memory->create_ragged(modelist, nbondlist, numchainlist, "pair:modelist");
   if (empty_neigh)
     memory->create(chainlist, 1, 1, 1, "pair:chainlist");
   else
@@ -777,9 +785,21 @@ void PairMesoCNT::bond_neigh()
       int cstart = chainlist[i][j][0];
       int cend = chainlist[i][j][clen-1];
 
-      if (match_end(type[cstart])) endlist[i][j] = 1;
-      else if (match_end(type[cend])) endlist[i][j] = 2;
+      modelist[i][j] = 0;
+
+      if (nspecial[cstart][0] == 1 && nspecial[cend][0] == 1) modelist[i][j] = 1;
+      else if (nspecial[cstart][0] == 1) endlist[i][j] = 1;
+      else if (nspecial[cend][0] == 1) endlist[i][j] = 2;
       else endlist[i][j] = 0;
+      
+      if (buckled_index != -1) {
+        for (int k = 0; k < nchainlist[i][j]; k++) {
+          if (atom->ivector[buckled_index][chainlist[i][j][k]]) {
+            modelist[i][j] = 1;
+            break;
+          }
+        }
+      }
     }
   }
 
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index 4933edeb5c..c58e7439ff 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -39,7 +39,7 @@ class PairMesoCNT : public Pair {
   int nend_types;
   int uinf_points, gamma_points, phi_points, usemi_points;
   int *end_types, *reduced_nlist, *numchainlist;
-  int **reduced_neighlist, **nchainlist, **endlist;
+  int **reduced_neighlist, **nchainlist, **endlist, **modelist;
   int ***chainlist;
 
   double ang, ang_inv, eunit, funit;

From 57115f1769531e0a9589b6effc5abd8e1ecc3cd6 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 27 May 2022 17:35:50 +0100
Subject: [PATCH 044/443] reverted end identification to type comparison +
 added if statement for segment-segment mode

---
 src/MESONT/pair_mesocnt.cpp | 389 ++++++++++++++++++------------------
 1 file changed, 199 insertions(+), 190 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 6b5946783e..703cb4f9cd 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -309,241 +309,246 @@ void PairMesoCNT::mesolj()
       clen = nchain[j];
       if (clen < 2) continue;
 
-      // assign end position
+      if (modelist[i][j]) {
 
-      endflag = end[j];
-      if (endflag == 1) {
-        endindex = chain[j][0];
-        qe = x[endindex];
-      } else if (endflag == 2) {
-        endindex = chain[j][clen - 1];
-        qe = x[endindex];
       }
+      else {
+        // assign end position
 
-      // compute substitute straight (semi-)infinite CNT
-
-      zero3(p1);
-      zero3(p2);
-      zero3(dr1_sumw);
-      zero3(dr2_sumw);
-      zeromat3(q1_dr1_w);
-      zeromat3(q2_dr1_w);
-      zeromat3(q1_dr2_w);
-      zeromat3(q2_dr2_w);
-      for (k = 0; k < clen; k++) {
-        wnode[k] = 0.0;
-        zero3(dq_w[k]);
-        zeromat3(q1_dq_w[k]);
-        zeromat3(q2_dq_w[k]);
-      }
-      sumw = 0.0;
-
-      for (k = 0; k < clen - 1; k++) {
-        j1 = chain[j][k];
-        j2 = chain[j][k + 1];
-        j1 &= NEIGHMASK;
-        j2 &= NEIGHMASK;
-        q1 = x[j1];
-        q2 = x[j2];
-
-        weight(r1, r2, q1, q2, w[k], dr1_w, dr2_w, dq1_w, dq2_w);
-
-        if (w[k] == 0.0) {
-          if (endflag == 1 && k == 0)
-            endflag = 0;
-          else if (endflag == 2 && k == clen - 2)
-            endflag = 0;
-          continue;
+        endflag = end[j];
+        if (endflag == 1) {
+          endindex = chain[j][0];
+          qe = x[endindex];
+        } else if (endflag == 2) {
+          endindex = chain[j][clen - 1];
+          qe = x[endindex];
         }
 
-        sumw += w[k];
-        wnode[k] += w[k];
-        wnode[k + 1] += w[k];
+        // compute substitute straight (semi-)infinite CNT
 
-        scaleadd3(w[k], q1, p1, p1);
-        scaleadd3(w[k], q2, p2, p2);
+        zero3(p1);
+        zero3(p2);
+        zero3(dr1_sumw);
+        zero3(dr2_sumw);
+        zeromat3(q1_dr1_w);
+        zeromat3(q2_dr1_w);
+        zeromat3(q1_dr2_w);
+        zeromat3(q2_dr2_w);
+        for (k = 0; k < clen; k++) {
+          wnode[k] = 0.0;
+          zero3(dq_w[k]);
+          zeromat3(q1_dq_w[k]);
+          zeromat3(q2_dq_w[k]);
+        }
+        sumw = 0.0;
 
-        // weight gradient terms
+        for (k = 0; k < clen - 1; k++) {
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          q1 = x[j1];
+          q2 = x[j2];
 
-        add3(dr1_w, dr1_sumw, dr1_sumw);
-        add3(dr2_w, dr2_sumw, dr2_sumw);
+          weight(r1, r2, q1, q2, w[k], dr1_w, dr2_w, dq1_w, dq2_w);
 
-        outer3(q1, dr1_w, temp);
-        plus3(temp, q1_dr1_w, q1_dr1_w);
-        outer3(q2, dr1_w, temp);
-        plus3(temp, q2_dr1_w, q2_dr1_w);
-        outer3(q1, dr2_w, temp);
-        plus3(temp, q1_dr2_w, q1_dr2_w);
-        outer3(q2, dr2_w, temp);
-        plus3(temp, q2_dr2_w, q2_dr2_w);
+          if (w[k] == 0.0) {
+            if (endflag == 1 && k == 0)
+              endflag = 0;
+            else if (endflag == 2 && k == clen - 2)
+              endflag = 0;
+            continue;
+          }
 
-        add3(dq1_w, dq_w[k], dq_w[k]);
-        add3(dq2_w, dq_w[k + 1], dq_w[k + 1]);
+          sumw += w[k];
+          wnode[k] += w[k];
+          wnode[k + 1] += w[k];
 
-        outer3(q1, dq1_w, temp);
-        plus3(temp, q1_dq_w[k], q1_dq_w[k]);
-        outer3(q1, dq2_w, temp);
-        plus3(temp, q1_dq_w[k + 1], q1_dq_w[k + 1]);
-        outer3(q2, dq1_w, temp);
-        plus3(temp, q2_dq_w[k], q2_dq_w[k]);
-        outer3(q2, dq2_w, temp);
-        plus3(temp, q2_dq_w[k + 1], q2_dq_w[k + 1]);
-      }
+          scaleadd3(w[k], q1, p1, p1);
+          scaleadd3(w[k], q2, p2, p2);
 
-      if (sumw == 0.0) continue;
+          // weight gradient terms
 
-      sumw_inv = 1.0 / sumw;
-      scale3(sumw_inv, p1);
-      scale3(sumw_inv, p2);
+          add3(dr1_w, dr1_sumw, dr1_sumw);
+          add3(dr2_w, dr2_sumw, dr2_sumw);
 
-      // compute geometry and forces
+          outer3(q1, dr1_w, temp);
+          plus3(temp, q1_dr1_w, q1_dr1_w);
+          outer3(q2, dr1_w, temp);
+          plus3(temp, q2_dr1_w, q2_dr1_w);
+          outer3(q1, dr2_w, temp);
+          plus3(temp, q1_dr2_w, q1_dr2_w);
+          outer3(q2, dr2_w, temp);
+          plus3(temp, q2_dr2_w, q2_dr2_w);
 
-      // infinite CNT case
+          add3(dq1_w, dq_w[k], dq_w[k]);
+          add3(dq2_w, dq_w[k + 1], dq_w[k + 1]);
 
-      if (endflag == 0) {
-        geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
-        if (param[0] > cutoff) continue;
-        finf(param, evdwl, flocal);
+          outer3(q1, dq1_w, temp);
+          plus3(temp, q1_dq_w[k], q1_dq_w[k]);
+          outer3(q1, dq2_w, temp);
+          plus3(temp, q1_dq_w[k + 1], q1_dq_w[k + 1]);
+          outer3(q2, dq1_w, temp);
+          plus3(temp, q2_dq_w[k], q2_dq_w[k]);
+          outer3(q2, dq2_w, temp);
+          plus3(temp, q2_dq_w[k + 1], q2_dq_w[k + 1]);
+        }
 
-        // semi-infinite CNT case with end at start of chain
+        if (sumw == 0.0) continue;
 
-      } else if (endflag == 1) {
-        geometry(r1, r2, p1, p2, qe, p, m, param, basis);
-        if (param[0] > cutoff) continue;
-        fsemi(param, evdwl, fend, flocal);
+        sumw_inv = 1.0 / sumw;
+        scale3(sumw_inv, p1);
+        scale3(sumw_inv, p2);
 
-        // semi-infinite CNT case with end at end of chain
+        // compute geometry and forces
 
-      } else {
-        geometry(r1, r2, p2, p1, qe, p, m, param, basis);
-        if (param[0] > cutoff) continue;
-        fsemi(param, evdwl, fend, flocal);
-      }
+        // infinite CNT case
 
-      evdwl *= 0.5;
+        if (endflag == 0) {
+          geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
+          if (param[0] > cutoff) continue;
+          finf(param, evdwl, flocal);
 
-      // transform to global coordinate system
+          // semi-infinite CNT case with end at start of chain
 
-      matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
-      matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+        } else if (endflag == 1) {
+          geometry(r1, r2, p1, p2, qe, p, m, param, basis);
+          if (param[0] > cutoff) continue;
+          fsemi(param, evdwl, fend, flocal);
 
-      // forces acting on approximate chain
+          // semi-infinite CNT case with end at end of chain
 
-      add3(fglobal[0], fglobal[1], ftotal);
-      if (endflag) scaleadd3(fend, m, ftotal, ftotal);
-      scale3(-0.5, ftotal);
+        } else {
+          geometry(r1, r2, p2, p1, qe, p, m, param, basis);
+          if (param[0] > cutoff) continue;
+          fsemi(param, evdwl, fend, flocal);
+        }
 
-      sub3(r1, p, delr1);
-      sub3(r2, p, delr2);
-      cross3(delr1, fglobal[0], t1);
-      cross3(delr2, fglobal[1], t2);
-      add3(t1, t2, torque);
+        evdwl *= 0.5;
 
-      // additional torque contribution from chain end
+        // transform to global coordinate system
 
-      if (endflag) {
-        sub3(qe, p, delqe);
-        cross3(delqe, m, t3);
-        scale3(fend, t3);
-        add3(t3, torque, torque);
-      }
+        matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+        matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
 
-      cross3(torque, m, ftorque);
-      lp = param[5] - param[4];
-      scale3(1.0 / lp, ftorque);
+        // forces acting on approximate chain
 
-      if (endflag == 2) {
-        add3(ftotal, ftorque, fglobal[3]);
-        sub3(ftotal, ftorque, fglobal[2]);
-      } else {
-        add3(ftotal, ftorque, fglobal[2]);
-        sub3(ftotal, ftorque, fglobal[3]);
-      }
+        add3(fglobal[0], fglobal[1], ftotal);
+        if (endflag) scaleadd3(fend, m, ftotal, ftotal);
+        scale3(-0.5, ftotal);
 
-      scale3(0.5, fglobal[0]);
-      scale3(0.5, fglobal[1]);
-      scale3(0.5, fglobal[2]);
-      scale3(0.5, fglobal[3]);
+        sub3(r1, p, delr1);
+        sub3(r2, p, delr2);
+        cross3(delr1, fglobal[0], t1);
+        cross3(delr2, fglobal[1], t2);
+        add3(t1, t2, torque);
 
-      // weight gradient terms acting on current segment
+        // additional torque contribution from chain end
 
-      outer3(p1, dr1_sumw, temp);
-      minus3(q1_dr1_w, temp, dr1_p1);
-      outer3(p2, dr1_sumw, temp);
-      minus3(q2_dr1_w, temp, dr1_p2);
-      outer3(p1, dr2_sumw, temp);
-      minus3(q1_dr2_w, temp, dr2_p1);
-      outer3(p2, dr2_sumw, temp);
-      minus3(q2_dr2_w, temp, dr2_p2);
+        if (endflag) {
+          sub3(qe, p, delqe);
+          cross3(delqe, m, t3);
+          scale3(fend, t3);
+          add3(t3, torque, torque);
+        }
 
-      transpose_matvec(dr1_p1, fglobal[2], fgrad_r1_p1);
-      transpose_matvec(dr1_p2, fglobal[3], fgrad_r1_p2);
-      transpose_matvec(dr2_p1, fglobal[2], fgrad_r2_p1);
-      transpose_matvec(dr2_p2, fglobal[3], fgrad_r2_p2);
+        cross3(torque, m, ftorque);
+        lp = param[5] - param[4];
+        scale3(1.0 / lp, ftorque);
 
-      // add forces to nodes in current segment
+        if (endflag == 2) {
+          add3(ftotal, ftorque, fglobal[3]);
+          sub3(ftotal, ftorque, fglobal[2]);
+        } else {
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+        }
 
-      add3(fglobal[0], f[i1], f[i1]);
-      add3(fglobal[1], f[i2], f[i2]);
+        scale3(0.5, fglobal[0]);
+        scale3(0.5, fglobal[1]);
+        scale3(0.5, fglobal[2]);
+        scale3(0.5, fglobal[3]);
 
-      scaleadd3(sumw_inv, fgrad_r1_p1, f[i1], f[i1]);
-      scaleadd3(sumw_inv, fgrad_r1_p2, f[i1], f[i1]);
-      scaleadd3(sumw_inv, fgrad_r2_p1, f[i2], f[i2]);
-      scaleadd3(sumw_inv, fgrad_r2_p2, f[i2], f[i2]);
+        // weight gradient terms acting on current segment
 
-      // add forces in approximate chain
+        outer3(p1, dr1_sumw, temp);
+        minus3(q1_dr1_w, temp, dr1_p1);
+        outer3(p2, dr1_sumw, temp);
+        minus3(q2_dr1_w, temp, dr1_p2);
+        outer3(p1, dr2_sumw, temp);
+        minus3(q1_dr2_w, temp, dr2_p1);
+        outer3(p2, dr2_sumw, temp);
+        minus3(q2_dr2_w, temp, dr2_p2);
 
-      for (k = 0; k < clen - 1; k++) {
-        if (w[k] == 0.0) continue;
-        j1 = chain[j][k];
-        j2 = chain[j][k + 1];
-        j1 &= NEIGHMASK;
-        j2 &= NEIGHMASK;
-        scale = w[k] * sumw_inv;
-        scaleadd3(scale, fglobal[2], f[j1], f[j1]);
-        scaleadd3(scale, fglobal[3], f[j2], f[j2]);
-      }
+        transpose_matvec(dr1_p1, fglobal[2], fgrad_r1_p1);
+        transpose_matvec(dr1_p2, fglobal[3], fgrad_r1_p2);
+        transpose_matvec(dr2_p1, fglobal[2], fgrad_r2_p1);
+        transpose_matvec(dr2_p2, fglobal[3], fgrad_r2_p2);
 
-      // weight gradient terms acting on approximate chain
-      // iterate over nodes instead of segments
+        // add forces to nodes in current segment
 
-      for (k = 0; k < clen; k++) {
-        if (wnode[k] == 0.0) continue;
-        j1 = chain[j][k];
-        j1 &= NEIGHMASK;
+        add3(fglobal[0], f[i1], f[i1]);
+        add3(fglobal[1], f[i2], f[i2]);
 
-        outer3(p1, dq_w[k], temp);
-        minus3(q1_dq_w[k], temp, dq_p1);
-        outer3(p2, dq_w[k], temp);
-        minus3(q2_dq_w[k], temp, dq_p2);
+        scaleadd3(sumw_inv, fgrad_r1_p1, f[i1], f[i1]);
+        scaleadd3(sumw_inv, fgrad_r1_p2, f[i1], f[i1]);
+        scaleadd3(sumw_inv, fgrad_r2_p1, f[i2], f[i2]);
+        scaleadd3(sumw_inv, fgrad_r2_p2, f[i2], f[i2]);
 
-        transpose_matvec(dq_p1, fglobal[2], fgrad_q_p1);
-        transpose_matvec(dq_p2, fglobal[3], fgrad_q_p2);
+        // add forces in approximate chain
 
-        scaleadd3(sumw_inv, fgrad_q_p1, f[j1], f[j1]);
-        scaleadd3(sumw_inv, fgrad_q_p2, f[j1], f[j1]);
-      }
+        for (k = 0; k < clen - 1; k++) {
+          if (w[k] == 0.0) continue;
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          scale = w[k] * sumw_inv;
+          scaleadd3(scale, fglobal[2], f[j1], f[j1]);
+          scaleadd3(scale, fglobal[3], f[j2], f[j2]);
+        }
 
-      // force on node at CNT end
+        // weight gradient terms acting on approximate chain
+        // iterate over nodes instead of segments
 
-      if (endflag) scaleadd3(0.5 * fend, m, f[endindex], f[endindex]);
+        for (k = 0; k < clen; k++) {
+          if (wnode[k] == 0.0) continue;
+          j1 = chain[j][k];
+          j1 &= NEIGHMASK;
 
-      // compute energy
+          outer3(p1, dq_w[k], temp);
+          minus3(q1_dq_w[k], temp, dq_p1);
+          outer3(p2, dq_w[k], temp);
+          minus3(q2_dq_w[k], temp, dq_p2);
 
-      if (eflag_either) {
-        if (eflag_global) eng_vdwl += evdwl;
-        if (eflag_atom) {
-          eatom[i1] += 0.25 * evdwl;
-          eatom[i2] += 0.25 * evdwl;
-          for (k = 0; k < clen - 1; k++) {
-            if (w[k] == 0.0) continue;
-            j1 = chain[j][k];
-            j2 = chain[j][k + 1];
-            j1 &= NEIGHMASK;
-            j2 &= NEIGHMASK;
-            evdwl_chain = 0.5 * w[k] * sumw_inv * evdwl;
-            eatom[j1] += evdwl_chain;
-            eatom[j2] += evdwl_chain;
+          transpose_matvec(dq_p1, fglobal[2], fgrad_q_p1);
+          transpose_matvec(dq_p2, fglobal[3], fgrad_q_p2);
+
+          scaleadd3(sumw_inv, fgrad_q_p1, f[j1], f[j1]);
+          scaleadd3(sumw_inv, fgrad_q_p2, f[j1], f[j1]);
+        }
+
+        // force on node at CNT end
+
+        if (endflag) scaleadd3(0.5 * fend, m, f[endindex], f[endindex]);
+
+        // compute energy
+
+        if (eflag_either) {
+          if (eflag_global) eng_vdwl += evdwl;
+          if (eflag_atom) {
+            eatom[i1] += 0.25 * evdwl;
+            eatom[i2] += 0.25 * evdwl;
+            for (k = 0; k < clen - 1; k++) {
+              if (w[k] == 0.0) continue;
+              j1 = chain[j][k];
+              j2 = chain[j][k + 1];
+              j1 &= NEIGHMASK;
+              j2 &= NEIGHMASK;
+              evdwl_chain = 0.5 * w[k] * sumw_inv * evdwl;
+              eatom[j1] += evdwl_chain;
+              eatom[j2] += evdwl_chain;
+            }
           }
         }
       }
@@ -586,6 +591,7 @@ void PairMesoCNT::bond_neigh()
       atom2 = atom->map(special[i][1]);
       special_local[i][1] = domain->closest_image(i, atom2);
     }
+    
     // printf("%d %d %d (%d) %d (%d)\n", atom->tag[i], nspecial[i][0], atom->tag[atom1], atom1, atom->tag[atom2], atom2);
   }
 
@@ -787,9 +793,12 @@ void PairMesoCNT::bond_neigh()
 
       modelist[i][j] = 0;
 
-      if (nspecial[cstart][0] == 1 && nspecial[cend][0] == 1) modelist[i][j] = 1;
-      else if (nspecial[cstart][0] == 1) endlist[i][j] = 1;
-      else if (nspecial[cend][0] == 1) endlist[i][j] = 2;
+      bool estart = match_end(type[cstart]);
+      bool eend = match_end(type[cend]);
+
+      if (estart && eend) modelist[i][j] = 1;
+      else if (estart) endlist[i][j] = 1;
+      else if (eend) endlist[i][j] = 2;
       else endlist[i][j] = 0;
       
       if (buckled_index != -1) {

From d8f8a3a36ab2fafdb63447fb2ffb841175fcc4b6 Mon Sep 17 00:00:00 2001
From: Vsevak <thevsevak@gmail.com>
Date: Sat, 28 May 2022 00:24:24 +0300
Subject: [PATCH 045/443] Handle inconsistent J molecules in tip4p/gpu

---
 lib/gpu/geryon/hip_device.h            |  2 +-
 lib/gpu/lal_lj_tip4p_long.cu           | 42 ++++++++++++++++++++------
 src/GPU/pair_lj_cut_tip4p_long_gpu.cpp |  7 +++--
 3 files changed, 38 insertions(+), 13 deletions(-)

diff --git a/lib/gpu/geryon/hip_device.h b/lib/gpu/geryon/hip_device.h
index fadeec8711..f809323ee7 100644
--- a/lib/gpu/geryon/hip_device.h
+++ b/lib/gpu/geryon/hip_device.h
@@ -394,7 +394,7 @@ UCL_Device::~UCL_Device() {
   clear();
 }
 
-int UCL_Device::set_platform(const int) {
+int UCL_Device::set_platform(const int pid) {
   clear();
   #ifdef UCL_DEBUG
   assert(pid<num_platforms());
diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu
index 8b52f09d68..21fb1a91c8 100644
--- a/lib/gpu/lal_lj_tip4p_long.cu
+++ b/lib/gpu/lal_lj_tip4p_long.cu
@@ -217,26 +217,43 @@ __kernel void k_lj_tip4p_reneigh(const __global numtyp4 *restrict x_,
         // set iH1,iH2 to closest image to O
         iH1 = closest_image(i, iH1, sametag, x_);
         iH2 = closest_image(i, iH2, sametag, x_);
+
+        //printf("%d %f %f %f\n", (iH1 < 0 || iH2 < 0) ? 0:1, ix.x, ix.y, ix.z );
+        /*
+        if (iH1 < 0) {
+                printf("i=%d\ttag[i]=%d\tmap[tag[i]-1]=%d\tmap[tag[i]-2]=%d\n", i, tag[i], map[tag[i]+1], map[tag[i]+2]);
+        }
+        if (iH2 < 0) {
+                printf("i=%d\ttag[i]=%d\tmap[tag[i]-1]=%d\tmap[tag[i]-2]=%d\n", i, tag[i], map[tag[i]+1], map[tag[i]+2]);
+        }*/
+
         hneigh[i*4  ] = iH1;
         hneigh[i*4+1] = iH2;
         hneigh[i*4+2] = -1;
       }
     }
-    if (itype == typeH) {
+    if (i<inum && itype == typeH) {
       if (hneigh[i*4+2] != -1) {
         int iI, iH;
         iI = atom_mapping(map,tag[i] - 1);
-        numtyp4 iIx; fetch4(iIx,iI,pos_tex); //x_[iI];
+        iO  = closest_image(i,iI,sametag, x_);
+        //printf("%d %f %f %f\n", (iI < 0) ? 2:3, ix.x, ix.y, ix.z );
+        /*
+        // printf("iI = %d iO closest = %d\n",iI, iO);
+        if (iI < 0) {
+        printf("i=%d\ttag[i]=%d\tmap[tag[i]-1]=%d\tmap[tag[i]-2]=%d\n", i, tag[i], map[tag[i]-1],map[tag[i]-2]);
+        }*/
+        numtyp4 iIx; fetch4(iIx,iO,pos_tex); //x_[iI];
         if ((int)iIx.w == typeH) {
           iO = atom_mapping(map,tag[i] - 2);
           iO  = closest_image(i, iO, sametag, x_);
-          iH1 = closest_image(i, iI, sametag, x_);
-          iH2 = i;
+          //iH1 = closest_image(i, iI, sametag, x_);
+          //iH2 = i;
         } else { //if ((int)iIx.w == typeO)
-          iH = atom_mapping(map, tag[i] + 1);
-          iO  = closest_image(i,iI,sametag, x_);
-          iH1 = i;
-          iH2 = closest_image(i,iH,sametag, x_);
+          //iH = atom_mapping(map, tag[i] + 1);
+          //iO  = closest_image(i,iI,sametag, x_);
+          //iH1 = i;
+          //iH2 = closest_image(i,iH,sametag, x_);
         }
         hneigh[i*4+0] = iO;
         hneigh[i*4+1] += -1;
@@ -268,7 +285,14 @@ __kernel void k_lj_tip4p_newsite(const __global numtyp4 *restrict x_,
       iH2 = hneigh[i*4+1];
       iO  = i;
       numtyp qO; fetch(qO,iO,q_tex);
-      compute_newsite(iO,iH1,iH2, &m[iO], qO, alpha, x_);
+      if (iH1>=0 && iH2>=0) {
+      	compute_newsite(iO,iH1,iH2, &m[iO], qO, alpha, x_);
+      } else {
+        m[iO] = ix;
+        m[iO].w = qO;
+	hneigh[i*4] = iO;
+	hneigh[i*4+1] = iO;
+      }
     }
   }
 }
diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
index 5c2c391136..f6e528676d 100644
--- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
@@ -186,8 +186,9 @@ void PairLJCutTIP4PLongGPU::init_style()
   alpha = qdist / (cos(0.5 * theta) * blen);
 
   cut_coulsq = cut_coul * cut_coul;
-  double cut_coulsqplus = (cut_coul + qdist + blen) * (cut_coul + qdist + blen);
-  if (maxcut < cut_coulsqplus) { cell_size = (cut_coul + qdist + blen) + neighbor->skin; }
+  double cut_coulplus = cut_coul + qdist + blen;
+  double cut_coulsqplus = cut_coulplus*cut_coulplus;
+  if (sqrt(maxcut) < cut_coulplus+blen) { cell_size = (cut_coulplus + blen) + neighbor->skin; }
   if (comm->cutghostuser < cell_size) {
     if (comm->me == 0)
       error->warning(FLERR,
@@ -205,7 +206,7 @@ void PairLJCutTIP4PLongGPU::init_style()
   GPU_EXTRA::check_flag(success, error, world);
   if (gpu_mode == GPU_FORCE) {
     auto req = neighbor->add_request(this, NeighConst::REQ_FULL);
-    req->set_cutoff(cut_coul + qdist + blen + neighbor->skin);
+    req->set_cutoff(cut_coulplus + neighbor->skin);
   }
 }
 

From e9051620a510a69bd2eddaa76903f801b7a79de1 Mon Sep 17 00:00:00 2001
From: Vsevak <thevsevak@gmail.com>
Date: Sat, 28 May 2022 00:39:07 +0300
Subject: [PATCH 046/443] Cleanup

---
 lib/gpu/lal_lj_tip4p_long.cu | 26 ++------------------------
 1 file changed, 2 insertions(+), 24 deletions(-)

diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu
index 21fb1a91c8..74ee7a9036 100644
--- a/lib/gpu/lal_lj_tip4p_long.cu
+++ b/lib/gpu/lal_lj_tip4p_long.cu
@@ -218,15 +218,6 @@ __kernel void k_lj_tip4p_reneigh(const __global numtyp4 *restrict x_,
         iH1 = closest_image(i, iH1, sametag, x_);
         iH2 = closest_image(i, iH2, sametag, x_);
 
-        //printf("%d %f %f %f\n", (iH1 < 0 || iH2 < 0) ? 0:1, ix.x, ix.y, ix.z );
-        /*
-        if (iH1 < 0) {
-                printf("i=%d\ttag[i]=%d\tmap[tag[i]-1]=%d\tmap[tag[i]-2]=%d\n", i, tag[i], map[tag[i]+1], map[tag[i]+2]);
-        }
-        if (iH2 < 0) {
-                printf("i=%d\ttag[i]=%d\tmap[tag[i]-1]=%d\tmap[tag[i]-2]=%d\n", i, tag[i], map[tag[i]+1], map[tag[i]+2]);
-        }*/
-
         hneigh[i*4  ] = iH1;
         hneigh[i*4+1] = iH2;
         hneigh[i*4+2] = -1;
@@ -237,25 +228,12 @@ __kernel void k_lj_tip4p_reneigh(const __global numtyp4 *restrict x_,
         int iI, iH;
         iI = atom_mapping(map,tag[i] - 1);
         iO  = closest_image(i,iI,sametag, x_);
-        //printf("%d %f %f %f\n", (iI < 0) ? 2:3, ix.x, ix.y, ix.z );
-        /*
-        // printf("iI = %d iO closest = %d\n",iI, iO);
-        if (iI < 0) {
-        printf("i=%d\ttag[i]=%d\tmap[tag[i]-1]=%d\tmap[tag[i]-2]=%d\n", i, tag[i], map[tag[i]-1],map[tag[i]-2]);
-        }*/
         numtyp4 iIx; fetch4(iIx,iO,pos_tex); //x_[iI];
         if ((int)iIx.w == typeH) {
           iO = atom_mapping(map,tag[i] - 2);
           iO  = closest_image(i, iO, sametag, x_);
-          //iH1 = closest_image(i, iI, sametag, x_);
-          //iH2 = i;
-        } else { //if ((int)iIx.w == typeO)
-          //iH = atom_mapping(map, tag[i] + 1);
-          //iO  = closest_image(i,iI,sametag, x_);
-          //iH1 = i;
-          //iH2 = closest_image(i,iH,sametag, x_);
-        }
-        hneigh[i*4+0] = iO;
+	}
+	hneigh[i*4+0] = iO;
         hneigh[i*4+1] += -1;
         hneigh[i*4+2] = -1;
       }

From 763b323f7c1a72d3d9302cf231fac21db0019f8c Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Sun, 29 May 2022 10:55:36 +0100
Subject: [PATCH 047/443] added exact segment-segment calculation, energy
 works, forces don't and no optimisation

---
 src/MESONT/pair_mesocnt.cpp | 129 +++++++++++++++++++++++++++++++++++-
 1 file changed, 128 insertions(+), 1 deletion(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 703cb4f9cd..71c37cabae 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -309,8 +309,135 @@ void PairMesoCNT::mesolj()
       clen = nchain[j];
       if (clen < 2) continue;
 
-      if (modelist[i][j]) {
+      if (modelist[i][j] || true) {
+        for (k = 0; k < clen - 1; k++) {
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          q1 = x[j1];
+          q2 = x[j2];
 
+          double l[3], delp1r1[3], delp2r1[3];
+          sub3(r2, r1, l);
+          norm3(l);
+          sub3(q1, r1, delp1r1);
+          sub3(q2, r1, delp2r1);
+
+          double cr1[3], cr2[3];
+          cross3(delp1r1, l, cr1);
+          cross3(delp2r1, l, cr2);
+
+          double d1 = len3(cr1);
+          double d2 = len3(cr2);
+
+          int jj1, jj2;
+          if (d1 < d2) {
+            jj1 = j1;
+            jj2 = j2;
+          }
+          else {
+            jj1 = j2;
+            jj2 = j1;
+          }
+
+          q1 = x[jj1];
+          q2 = x[jj2];
+
+          geometry(r1, r2, q1, q2, q1, p, m, param, basis);
+          if (param[0] > cutoff) continue;
+
+          double evdwl1 = 0.0;
+          double evdwl2 = 0.0;
+
+          // first force contribution
+
+          fsemi(param, evdwl1, fend, flocal);
+          
+          // transform to global coordinate system
+
+          matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+          matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+
+          // forces acting on segment 2
+
+          add3(fglobal[0], fglobal[1], ftotal);
+          scaleadd3(fend, m, ftotal, ftotal);
+          scale3(-0.5, ftotal);
+
+          sub3(r1, p, delr1);
+          sub3(r2, p, delr2);
+          cross3(delr1, fglobal[0], t1);
+          cross3(delr2, fglobal[1], t2);
+          add3(t1, t2, torque);
+        
+          cross3(torque, m, ftorque);
+          lp = param[5] - param[4];
+          scale3(1.0 / lp, ftorque);
+          
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+
+          // add forces to nodes
+
+          scaleadd3(0.5, fglobal[0], f[i1], f[i1]);
+          scaleadd3(0.5, fglobal[1], f[i2], f[i2]);
+          scaleadd3(0.5, fglobal[2], f[jj1], f[jj1]);
+          scaleadd3(0.5, fglobal[3], f[jj2], f[jj2]);
+          scaleadd3(0.5 * fend, m, f[jj1], f[jj1]);
+
+          // second force contribution
+
+          param[6] += lp;
+          
+          fsemi(param, evdwl2, fend, flocal);
+          
+          // transform to global coordinate system
+
+          matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+          matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+
+          // forces acting on segment 2
+
+          add3(fglobal[0], fglobal[1], ftotal);
+          scaleadd3(fend, m, ftotal, ftotal);
+          scale3(-0.5, ftotal);
+
+          scaleadd3(lp, m, p, p);
+
+          sub3(r1, p, delr1);
+          sub3(r2, p, delr2);
+          cross3(delr1, fglobal[0], t1);
+          cross3(delr2, fglobal[1], t2);
+          add3(t1, t2, torque);
+        
+          cross3(torque, m, ftorque);
+          scale3(1.0 / lp, ftorque);
+          
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+
+          // add forces to nodes
+
+          scaleadd3(-0.5, fglobal[0], f[i1], f[i1]);
+          scaleadd3(-0.5, fglobal[1], f[i2], f[i2]);
+          scaleadd3(-0.5, fglobal[2], f[jj2], f[jj2]);
+          scaleadd3(0.5, fglobal[3], f[jj1], f[jj1]);
+          sub3(f[jj2], fglobal[3], f[jj2]);
+          scaleadd3(-0.5 * fend, m, f[jj2], f[jj2]);
+
+          if (eflag_either) {
+            evdwl = 0.5 * (evdwl1 - evdwl2);
+            double evdwl_atom = 0.25 * evdwl;
+            if (eflag_global) eng_vdwl += evdwl;
+            if (eflag_atom) {
+              eatom[i1] += evdwl_atom;
+              eatom[i2] += evdwl_atom;
+              eatom[jj1] += evdwl_atom;
+              eatom[jj2] += evdwl_atom;
+            }
+          }
+        }
       }
       else {
         // assign end position

From 9b73c66ec6c2b4a3d76b69fad544e7929f45a9e9 Mon Sep 17 00:00:00 2001
From: Vsevak <thevsevak@gmail.com>
Date: Mon, 30 May 2022 18:44:53 +0300
Subject: [PATCH 048/443] Reduce increased comm cutoff

---
 src/GPU/pair_lj_cut_tip4p_long_gpu.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
index f6e528676d..cad8f2c07c 100644
--- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
@@ -188,7 +188,7 @@ void PairLJCutTIP4PLongGPU::init_style()
   cut_coulsq = cut_coul * cut_coul;
   double cut_coulplus = cut_coul + qdist + blen;
   double cut_coulsqplus = cut_coulplus*cut_coulplus;
-  if (sqrt(maxcut) < cut_coulplus+blen) { cell_size = (cut_coulplus + blen) + neighbor->skin; }
+  if (sqrt(maxcut) < cut_coulplus) { cell_size = cut_coulplus + neighbor->skin; }
   if (comm->cutghostuser < cell_size) {
     if (comm->me == 0)
       error->warning(FLERR,

From 59dc63d003d3a12b4983e8b8d735ee759c086987 Mon Sep 17 00:00:00 2001
From: Vsevak <thevsevak@gmail.com>
Date: Wed, 1 Jun 2022 01:29:18 +0300
Subject: [PATCH 049/443] Add typecasting for consts in tip4p GPU kernels

---
 lib/gpu/lal_lj_tip4p_long.cu | 46 ++++++++++++++++++------------------
 1 file changed, 23 insertions(+), 23 deletions(-)

diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu
index 74ee7a9036..e6c0022ca0 100644
--- a/lib/gpu/lal_lj_tip4p_long.cu
+++ b/lib/gpu/lal_lj_tip4p_long.cu
@@ -417,12 +417,12 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
             fO.x += delx * force_coul;
             fO.y += dely * force_coul;
             fO.z += delz * force_coul;
-            fO.w += 0;
+            //fO.w += 0;
           } else {
             f.x += delx * force_coul;
             f.y += dely * force_coul;
             f.z += delz * force_coul;
-            f.w += 0;
+            //f.w += 0;
           }
           if (EVFLAG && eflag) {
             e_coul += prefactor*(_erfc-factor_coul);
@@ -433,7 +433,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
             fd.y = dely*force_coul;
             fd.z = delz*force_coul;
             if (itype == typeO) {
-              numtyp cO = 1 - alpha, cH = 0.5*alpha;
+              numtyp cO = (numtyp)1.0 - alpha, cH = (numtyp)0.5*alpha;
               numtyp4 vdi, vdj;
               numtyp4 xH1; fetch4(xH1,iH1,pos_tex);
               numtyp4 xH2; fetch4(xH2,iH2,pos_tex);
@@ -451,15 +451,15 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
                 vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH;
                 //vdj.w = vdj.w;
               } else vdj = jx;
-              vO[0] += 0.5*(vdi.x - vdj.x)*fd.x;
-              vO[1] += 0.5*(vdi.y - vdj.y)*fd.y;
-              vO[2] += 0.5*(vdi.z - vdj.z)*fd.z;
-              vO[3] += 0.5*(vdi.x - vdj.x)*fd.y;
-              vO[4] += 0.5*(vdi.x - vdj.x)*fd.z;
-              vO[5] += 0.5*(vdi.y - vdj.y)*fd.z;
+              vO[0] += (numtyp)0.5*(vdi.x - vdj.x)*fd.x;
+              vO[1] += (numtyp)0.5*(vdi.y - vdj.y)*fd.y;
+              vO[2] += (numtyp)0.5*(vdi.z - vdj.z)*fd.z;
+              vO[3] += (numtyp)0.5*(vdi.x - vdj.x)*fd.y;
+              vO[4] += (numtyp)0.5*(vdi.x - vdj.x)*fd.z;
+              vO[5] += (numtyp)0.5*(vdi.y - vdj.y)*fd.z;
             } else {
               if (jtype == typeO) {
-                numtyp cO = 1 - alpha, cH = 0.5*alpha;
+                numtyp cO = (numtyp)1.0 - alpha, cH = (numtyp)0.5*alpha;
                 numtyp4 vdj;
                 numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex);
                 numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex);
@@ -507,7 +507,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
             prefactor *= qqrd2e*x1m.w/r;
             numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul);
 
-            numtyp cO = 1 - alpha, cH = 0.5*alpha;
+            numtyp cO = (numtyp)1 - alpha, cH = (numtyp)0.5*alpha;
             numtyp4 fd;
             fd.x = delx * force_coul * cH;
             fd.y = dely * force_coul * cH;
@@ -518,7 +518,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
             f.z += fd.z;
 
             if (EVFLAG && eflag) {
-              e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha;
+              e_coul += prefactor*(_erfc-factor_coul) * (numtyp)0.5 * alpha;
             }
             if (EVFLAG && vflag) {
               numtyp4 xH1; fetch4(xH1,iH1,pos_tex);
@@ -748,12 +748,12 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
             fO.x += delx * force_coul;
             fO.y += dely * force_coul;
             fO.z += delz * force_coul;
-            fO.w += 0;
+            //fO.w += 0;
           } else {
             f.x += delx * force_coul;
             f.y += dely * force_coul;
             f.z += delz * force_coul;
-            f.w += 0;
+            //f.w += 0;
           }
           if (EVFLAG && eflag) {
             e_coul += prefactor*(_erfc-factor_coul);
@@ -764,7 +764,7 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
             fd.y = dely*force_coul;
             fd.z = delz*force_coul;
             if (itype == typeO) {
-              numtyp cO = 1 - alpha, cH = 0.5*alpha;
+              numtyp cO = (numtyp)1.0 - alpha, cH = (numtyp)0.5*alpha;
               numtyp4 vdi, vdj;
               numtyp4 xH1; fetch4(xH1,iH1,pos_tex);
               numtyp4 xH2; fetch4(xH2,iH2,pos_tex);
@@ -782,15 +782,15 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
                 vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH;
                 //vdj.w = vdj.w;
               } else vdj = jx;
-              vO[0] += 0.5*(vdi.x - vdj.x)*fd.x;
-              vO[1] += 0.5*(vdi.y - vdj.y)*fd.y;
-              vO[2] += 0.5*(vdi.z - vdj.z)*fd.z;
-              vO[3] += 0.5*(vdi.x - vdj.x)*fd.y;
-              vO[4] += 0.5*(vdi.x - vdj.x)*fd.z;
-              vO[5] += 0.5*(vdi.y - vdj.y)*fd.z;
+              vO[0] += (numtyp)0.5*(vdi.x - vdj.x)*fd.x;
+              vO[1] += (numtyp)0.5*(vdi.y - vdj.y)*fd.y;
+              vO[2] += (numtyp)0.5*(vdi.z - vdj.z)*fd.z;
+              vO[3] += (numtyp)0.5*(vdi.x - vdj.x)*fd.y;
+              vO[4] += (numtyp)0.5*(vdi.x - vdj.x)*fd.z;
+              vO[5] += (numtyp)0.5*(vdi.y - vdj.y)*fd.z;
             } else {
               if (jtype == typeO) {
-                numtyp cO = 1 - alpha, cH = 0.5*alpha;
+                numtyp cO = (numtyp)1.0 - alpha, cH = (numtyp)0.5*alpha;
                 numtyp4 vdj;
                 numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex);
                 numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex);
@@ -838,7 +838,7 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
             prefactor *= qqrd2e*x1m.w/r;
             numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul);
 
-            numtyp cO = 1 - alpha, cH = 0.5*alpha;
+            numtyp cO = (numtyp)1.0 - alpha, cH = (numtyp)0.5*alpha;
             numtyp4 fd;
             fd.x = delx * force_coul * cH;
             fd.y = dely * force_coul * cH;

From b89acb15a6bd3a23683ea6c911ac9397cd857fd9 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 1 Jun 2022 16:51:56 +0100
Subject: [PATCH 050/443] fixed segment orientation for exact segmeent-segment
 calculation

---
 src/MESONT/pair_mesocnt.cpp | 77 ++++++++++++++++++++++++++++---------
 1 file changed, 59 insertions(+), 18 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 71c37cabae..83a0b290b8 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -318,35 +318,46 @@ void PairMesoCNT::mesolj()
           q1 = x[j1];
           q2 = x[j2];
 
-          double l[3], delp1r1[3], delp2r1[3];
-          sub3(r2, r1, l);
-          norm3(l);
-          sub3(q1, r1, delp1r1);
-          sub3(q2, r1, delp2r1);
+          geometry(r1, r2, q1, q2, q1, p, m, param, basis);
+          if (param[0] > cutoff) continue;
+          
+          double calpha = cos(param[1]);
+          double salpha = sin(param[1]);
+          
+          double ceta = calpha * param[4];
+          double seta = salpha * param[4];
+          double dsq1 = seta * seta;
+          if (ceta < param[2]) dsq1 += pow(ceta - param[2], 2);
+          else if (ceta > param[3]) dsq1 += pow(ceta - param[3], 2);
 
-          double cr1[3], cr2[3];
-          cross3(delp1r1, l, cr1);
-          cross3(delp2r1, l, cr2);
-
-          double d1 = len3(cr1);
-          double d2 = len3(cr2);
+          ceta = calpha * param[5];
+          seta = salpha * param[5];
+          
+          double dsq2 = seta * seta;
+          if (ceta < param[2]) dsq2 += pow(ceta - param[2], 2);
+          else if (ceta > param[3]) dsq2 += pow(ceta - param[3], 2);
 
           int jj1, jj2;
-          if (d1 < d2) {
+          
+          if (dsq1 < dsq2) {
             jj1 = j1;
             jj2 = j2;
           }
           else {
+            if (param[1] > MY_PI) param[1] -= MY_PI;
+            else param[1] += MY_PI;
+
+            double temp = -param[5];
+            param[5] = -param[4];
+            param[4] = temp;
+            param[6] = temp;
+
+            negate3(m);
+          
             jj1 = j2;
             jj2 = j1;
           }
 
-          q1 = x[jj1];
-          q2 = x[jj2];
-
-          geometry(r1, r2, q1, q2, q1, p, m, param, basis);
-          if (param[0] > cutoff) continue;
-
           double evdwl1 = 0.0;
           double evdwl2 = 0.0;
 
@@ -385,6 +396,26 @@ void PairMesoCNT::mesolj()
           scaleadd3(0.5, fglobal[2], f[jj1], f[jj1]);
           scaleadd3(0.5, fglobal[3], f[jj2], f[jj2]);
           scaleadd3(0.5 * fend, m, f[jj1], f[jj1]);
+          
+          bool seg1 = (atom->tag[i1] == 958412 && atom->tag[i2] == 958413) || (atom->tag[i1] == 958413 && atom->tag[i2] == 958412);
+          bool seg2 = (atom->tag[jj1] == 320636 && atom->tag[jj2] == 320637) || (atom->tag[jj1] == 320637 && atom->tag[jj2] == 320636);
+          
+          if (seg1 && seg2) {
+            printf("\n");
+            printf("tags: %d %d\n", atom->tag[jj1], atom->tag[jj2]);
+            printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
+            printf("m: %f %f %f\n", m[0], m[1], m[2]);
+            printf("basis 1: %f %f %f\n", basis[0][0], basis[0][1], basis[0][2]);
+            printf("basis 2: %f %f %f\n", basis[1][0], basis[1][1], basis[1][2]);
+            printf("basis 3: %f %f %f\n\n", basis[2][0], basis[2][1], basis[2][2]);
+            
+            printf("fglobal 1: %f %f %f\n", fglobal[0][0], fglobal[0][1], fglobal[0][2]);
+            printf("fglobal 2: %f %f %f\n", fglobal[1][0], fglobal[1][1], fglobal[1][2]);
+            printf("fglobal 3: %f %f %f\n", fglobal[2][0], fglobal[2][1], fglobal[2][2]);
+            printf("fglobal 4: %f %f %f\n", fglobal[3][0], fglobal[3][1], fglobal[3][2]);
+            printf("fend: %f\n", fend);
+            printf("\n");
+          }
 
           // second force contribution
 
@@ -425,6 +456,15 @@ void PairMesoCNT::mesolj()
           scaleadd3(0.5, fglobal[3], f[jj1], f[jj1]);
           sub3(f[jj2], fglobal[3], f[jj2]);
           scaleadd3(-0.5 * fend, m, f[jj2], f[jj2]);
+          
+          if (seg1 && seg2) {
+            printf("fglobal 1: %f %f %f\n", fglobal[0][0], fglobal[0][1], fglobal[0][2]);
+            printf("fglobal 2: %f %f %f\n", fglobal[1][0], fglobal[1][1], fglobal[1][2]);
+            printf("fglobal 3: %f %f %f\n", fglobal[2][0], fglobal[2][1], fglobal[2][2]);
+            printf("fglobal 4: %f %f %f\n", fglobal[3][0], fglobal[3][1], fglobal[3][2]);
+            printf("fend: %f\n", fend);
+            printf("\n");
+          }
 
           if (eflag_either) {
             evdwl = 0.5 * (evdwl1 - evdwl2);
@@ -437,6 +477,7 @@ void PairMesoCNT::mesolj()
               eatom[jj2] += evdwl_atom;
             }
           }
+
         }
       }
       else {

From 59eadfecc4e8daf01c332050d2ec95d2fc3ff823 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 1 Jun 2022 17:38:03 +0100
Subject: [PATCH 051/443] removed print statements

---
 src/MESONT/pair_mesocnt.cpp | 82 +++++++++++++------------------------
 1 file changed, 28 insertions(+), 54 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 83a0b290b8..fd3a1a9ae8 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -323,20 +323,23 @@ void PairMesoCNT::mesolj()
           
           double calpha = cos(param[1]);
           double salpha = sin(param[1]);
-          
+          double hsq = param[0] * param[0];
+
           double ceta = calpha * param[4];
           double seta = salpha * param[4];
-          double dsq1 = seta * seta;
+          double dsq1 = hsq + seta * seta;
           if (ceta < param[2]) dsq1 += pow(ceta - param[2], 2);
           else if (ceta > param[3]) dsq1 += pow(ceta - param[3], 2);
 
           ceta = calpha * param[5];
           seta = salpha * param[5];
           
-          double dsq2 = seta * seta;
+          double dsq2 = hsq + seta * seta;
           if (ceta < param[2]) dsq2 += pow(ceta - param[2], 2);
           else if (ceta > param[3]) dsq2 += pow(ceta - param[3], 2);
 
+          if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
+
           int jj1, jj2;
           
           if (dsq1 < dsq2) {
@@ -358,12 +361,11 @@ void PairMesoCNT::mesolj()
             jj2 = j1;
           }
 
-          double evdwl1 = 0.0;
-          double evdwl2 = 0.0;
-
           // first force contribution
 
-          fsemi(param, evdwl1, fend, flocal);
+          fsemi(param, evdwl, fend, flocal);          
+
+          if (evdwl == 0.0) continue;
           
           // transform to global coordinate system
 
@@ -397,32 +399,28 @@ void PairMesoCNT::mesolj()
           scaleadd3(0.5, fglobal[3], f[jj2], f[jj2]);
           scaleadd3(0.5 * fend, m, f[jj1], f[jj1]);
           
-          bool seg1 = (atom->tag[i1] == 958412 && atom->tag[i2] == 958413) || (atom->tag[i1] == 958413 && atom->tag[i2] == 958412);
-          bool seg2 = (atom->tag[jj1] == 320636 && atom->tag[jj2] == 320637) || (atom->tag[jj1] == 320637 && atom->tag[jj2] == 320636);
-          
-          if (seg1 && seg2) {
-            printf("\n");
-            printf("tags: %d %d\n", atom->tag[jj1], atom->tag[jj2]);
-            printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
-            printf("m: %f %f %f\n", m[0], m[1], m[2]);
-            printf("basis 1: %f %f %f\n", basis[0][0], basis[0][1], basis[0][2]);
-            printf("basis 2: %f %f %f\n", basis[1][0], basis[1][1], basis[1][2]);
-            printf("basis 3: %f %f %f\n\n", basis[2][0], basis[2][1], basis[2][2]);
-            
-            printf("fglobal 1: %f %f %f\n", fglobal[0][0], fglobal[0][1], fglobal[0][2]);
-            printf("fglobal 2: %f %f %f\n", fglobal[1][0], fglobal[1][1], fglobal[1][2]);
-            printf("fglobal 3: %f %f %f\n", fglobal[2][0], fglobal[2][1], fglobal[2][2]);
-            printf("fglobal 4: %f %f %f\n", fglobal[3][0], fglobal[3][1], fglobal[3][2]);
-            printf("fend: %f\n", fend);
-            printf("\n");
-          }
+          // add energy
 
+          if (eflag_either) {
+            evdwl = 0.5 * evdwl;
+            double evdwl_atom = 0.25 * evdwl;
+            if (eflag_global) eng_vdwl += evdwl;
+            if (eflag_atom) {
+              eatom[i1] += evdwl_atom;
+              eatom[i2] += evdwl_atom;
+              eatom[jj1] += evdwl_atom;
+              eatom[jj2] += evdwl_atom;
+            }
+          }
+          
           // second force contribution
 
           param[6] += lp;
           
-          fsemi(param, evdwl2, fend, flocal);
+          fsemi(param, evdwl, fend, flocal);
           
+          if (evdwl == 0.0) continue;
+
           // transform to global coordinate system
 
           matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
@@ -456,18 +454,11 @@ void PairMesoCNT::mesolj()
           scaleadd3(0.5, fglobal[3], f[jj1], f[jj1]);
           sub3(f[jj2], fglobal[3], f[jj2]);
           scaleadd3(-0.5 * fend, m, f[jj2], f[jj2]);
-          
-          if (seg1 && seg2) {
-            printf("fglobal 1: %f %f %f\n", fglobal[0][0], fglobal[0][1], fglobal[0][2]);
-            printf("fglobal 2: %f %f %f\n", fglobal[1][0], fglobal[1][1], fglobal[1][2]);
-            printf("fglobal 3: %f %f %f\n", fglobal[2][0], fglobal[2][1], fglobal[2][2]);
-            printf("fglobal 4: %f %f %f\n", fglobal[3][0], fglobal[3][1], fglobal[3][2]);
-            printf("fend: %f\n", fend);
-            printf("\n");
-          }
+
+          // add energy
 
           if (eflag_either) {
-            evdwl = 0.5 * (evdwl1 - evdwl2);
+            evdwl = -0.5 * evdwl;
             double evdwl_atom = 0.25 * evdwl;
             if (eflag_global) eng_vdwl += evdwl;
             if (eflag_atom) {
@@ -759,8 +750,6 @@ void PairMesoCNT::bond_neigh()
       atom2 = atom->map(special[i][1]);
       special_local[i][1] = domain->closest_image(i, atom2);
     }
-    
-    // printf("%d %d %d (%d) %d (%d)\n", atom->tag[i], nspecial[i][0], atom->tag[atom1], atom1, atom->tag[atom2], atom2);
   }
 
   int *numneigh = list->numneigh;
@@ -980,21 +969,6 @@ void PairMesoCNT::bond_neigh()
     }
   }
 
-  /*
-  for (int i = 0; i < nbondlist; i++) {
-    printf("bond: %d\n", i + 1);
-    for (int j = 0; j < reduced_nlist[i]; j++)
-      printf("%d ", atom->tag[reduced_neighlist[i][j]]);
-    printf("\n");
-    for (int j = 0; j < numchainlist[i]; j++) {
-      printf("chain %d: ", j + 1);
-      for (int k = 0; k < nchainlist[i][j]; k++)
-        printf("%d ", atom->tag[chainlist[i][j][k]]);
-      printf("\n");
-    }
-  }
-  */
-
   // destroy remaining temporary arrays for chain creation
 
   memory->destroy(reduced_neighlist);

From da1b5995898a7e54355ddd71804e1a68b6b4e840 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Thu, 2 Jun 2022 15:45:00 +0100
Subject: [PATCH 052/443] added some optimisations to prevent unnecessary force
 calculations

---
 src/MESONT/pair_mesocnt.cpp | 60 +++++++++++++++++++++++++++++--------
 1 file changed, 47 insertions(+), 13 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index fd3a1a9ae8..ecd46e1f17 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -309,7 +309,7 @@ void PairMesoCNT::mesolj()
       clen = nchain[j];
       if (clen < 2) continue;
 
-      if (modelist[i][j] || true) {
+      if (modelist[i][j]) {
         for (k = 0; k < clen - 1; k++) {
           j1 = chain[j][k];
           j2 = chain[j][k + 1];
@@ -561,28 +561,58 @@ void PairMesoCNT::mesolj()
 
         // compute geometry and forces
 
-        // infinite CNT case
-
         if (endflag == 0) {
+          
+          // infinite CNT case
+          
           geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
+          
           if (param[0] > cutoff) continue;
+          double salpha = sin(param[1]);
+          double sxi1 = salpha * param[2];
+          double sxi2 = salpha * param[3];
+          double hsq = param[0] * param[0];
+          if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq)
+            continue;
+
           finf(param, evdwl, flocal);
 
-          // semi-infinite CNT case with end at start of chain
-
-        } else if (endflag == 1) {
-          geometry(r1, r2, p1, p2, qe, p, m, param, basis);
-          if (param[0] > cutoff) continue;
-          fsemi(param, evdwl, fend, flocal);
-
-          // semi-infinite CNT case with end at end of chain
-
         } else {
-          geometry(r1, r2, p2, p1, qe, p, m, param, basis);
+          
+          // semi-infinite CNT case
+          // endflag == 1: CNT end at start of chain
+          // endflag == 2: CNT end at end of chain
+        
+          if (endflag == 1) geometry(r1, r2, p1, p2, qe, p, m, param, basis);
+          else geometry(r1, r2, p2, p1, qe, p, m, param, basis);
+          
           if (param[0] > cutoff) continue;
+          double hsq = param[0] * param[0];
+          double calpha = cos(param[1]);
+          double etamin = calpha * param[2];
+          double dsq1;
+          if (etamin < param[6]) {
+            dsq1 = hsq + pow(sin(param[1]) * param[6], 2);
+            dsq1 += pow(param[2] - calpha * param[6], 2);
+          }
+          else
+            dsq1 = hsq + pow(sin(param[1]) * param[2], 2);
+          
+          etamin = calpha * param[3];
+          double dsq2;
+          if (etamin < param[6]) {
+            dsq2 = hsq + pow(sin(param[1]) * param[6], 2);
+            dsq2 += pow(param[3] - calpha * param[6], 2);
+          }
+          else
+            dsq2 = hsq + pow(sin(param[1]) * param[3], 2);
+
+          if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
+
           fsemi(param, evdwl, fend, flocal);
         }
 
+        if (evdwl == 0.0) continue;
         evdwl *= 0.5;
 
         // transform to global coordinate system
@@ -1757,6 +1787,10 @@ void PairMesoCNT::geometry(const double *r1, const double *r2, const double *p1,
   sub3(pbar, rbar, delrbar);
 
   double h = len3(delrbar);
+  if (h > cutoff) {
+    param[0] = h;
+    return;
+  }
   if (h * ang_inv < SMALL) h = SMALL * ang;
 
   copy3(delrbar, ex);

From dac00dde27ff51f2401fabaf8ea15c7ae5764156 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Thu, 2 Jun 2022 16:10:08 +0100
Subject: [PATCH 053/443] removed mesolj function, moved contents back to
 compute + changed pair_mesocnt_viscous to prepare for segment-segment
 interactions with friction

---
 src/MESONT/pair_mesocnt.cpp         | 295 ++++++-------
 src/MESONT/pair_mesocnt.h           |   2 -
 src/MESONT/pair_mesocnt_viscous.cpp | 655 ++++++++++++++++++----------
 3 files changed, 565 insertions(+), 387 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index ecd46e1f17..6751083438 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -107,158 +107,6 @@ void PairMesoCNT::compute(int eflag, int vflag)
 {
   ev_init(eflag, vflag);
 
-  mesolj();
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairMesoCNT::allocate()
-{
-  allocated = 1;
-  int ntypes = atom->ntypes;
-  int np1 = ntypes + 1;
-  int init_size = 1;
-
-  memory->create(cutsq, np1, np1, "pair:cutsq");
-  memory->create(setflag, np1, np1, "pair:setflag");
-  for (int i = 1; i <= ntypes; i++)
-    for (int j = i; j <= ntypes; j++) setflag[i][j] = 0;
-
-  memory->create(end_types, nend_types, "pair:end_types");
-
-  memory->create(uinf_coeff, uinf_points, 4, "pair:uinf_coeff");
-  memory->create(gamma_coeff, gamma_points, 4, "pair:gamma_coeff");
-  memory->create(phi_coeff, phi_points, phi_points, 4, 4, "pair:phi_coeff");
-  memory->create(usemi_coeff, usemi_points, usemi_points, 4, 4, "pair:usemi_coeff");
-
-  memory->create(numchainlist, init_size, "pair:numchainlist");
-  memory->create(nchainlist, init_size, init_size, "pair:nchainlist");
-  memory->create(endlist, init_size, init_size, "pair:endlist");
-  memory->create(modelist, init_size, init_size, "pair:modelist");
-  memory->create(chainlist, init_size, init_size, init_size, "pair:chainlist");
-
-  memory->create(w, init_size, "pair:w");
-  memory->create(wnode, init_size, "pair:wnode");
-  memory->create(dq_w, init_size, 3, "pair:dq_w");
-  memory->create(q1_dq_w, init_size, 3, 3, "pair:q1_dq_w");
-  memory->create(q2_dq_w, init_size, 3, 3, "pair:q2_dq_w");
-
-  memory->create(param, 7, "pair:param");
-
-  memory->create(flocal, 2, 3, "pair:flocal");
-  memory->create(fglobal, 4, 3, "pair:fglobal");
-  memory->create(basis, 3, 3, "pair:basis");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairMesoCNT::settings(int narg, char ** /* arg */)
-{
-  if (narg != 0) error->all(FLERR, "Illegal pair_style command");
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairMesoCNT::coeff(int narg, char **arg)
-{
-  if (narg < 4) error->all(FLERR, "Incorrect args for pair coefficients");
-  read_file(arg[2]);
-
-  nend_types = narg - 3;
-
-  if (!allocated) allocate();
-
-  // end atom types
-  for (int i = 3; i < narg; i++) end_types[i - 3] = utils::inumeric(FLERR, arg[i], false, lmp);
-
-  // units, eV to energy unit conversion
-  ang = force->angstrom;
-  ang_inv = 1.0 / ang;
-  if (strcmp(update->unit_style, "lj") == 0)
-    error->all(FLERR, "Pair style mesocnt does not support lj units");
-  else if (strcmp(update->unit_style, "real") == 0)
-    eunit = 23.06054966;
-  else if (strcmp(update->unit_style, "metal") == 0)
-    eunit = 1.0;
-  else if (strcmp(update->unit_style, "si") == 0)
-    eunit = 1.6021765e-19;
-  else if (strcmp(update->unit_style, "cgs") == 0)
-    eunit = 1.6021765e-12;
-  else if (strcmp(update->unit_style, "electron") == 0)
-    eunit = 3.674932248e-2;
-  else if (strcmp(update->unit_style, "micro") == 0)
-    eunit = 1.6021765e-4;
-  else if (strcmp(update->unit_style, "nano") == 0)
-    eunit = 1.6021765e2;
-  else
-    error->all(FLERR, "Pair style mesocnt does not recognize this units style");
-  funit = eunit * ang_inv;
-
-  // potential variables
-  sig = sig_ang * ang;
-  r = r_ang * ang;
-  rsq = r * r;
-  d = 2.0 * r;
-  d_ang = 2.0 * r_ang;
-  rc = 3.0 * sig;
-  cutoff = rc + d;
-  cutoffsq = cutoff * cutoff;
-  cutoff_ang = cutoff * ang_inv;
-  cutoffsq_ang = cutoff_ang * cutoff_ang;
-  comega = 0.275 * (1.0 - 1.0 / (1.0 + 0.59 * r_ang));
-  ctheta = 0.35 + 0.0226 * (r_ang - 6.785);
-
-  // compute spline coefficients
-  spline_coeff(uinf_data, uinf_coeff, delh_uinf, uinf_points);
-  spline_coeff(gamma_data, gamma_coeff, delh_gamma, gamma_points);
-  spline_coeff(phi_data, phi_coeff, delh_phi, delpsi_phi, phi_points);
-  spline_coeff(usemi_data, usemi_coeff, delh_usemi, delxi_usemi, usemi_points);
-
-  memory->destroy(uinf_data);
-  memory->destroy(gamma_data);
-  memory->destroy(phi_data);
-  memory->destroy(usemi_data);
-
-  int ntypes = atom->ntypes;
-  for (int i = 1; i <= ntypes; i++)
-    for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairMesoCNT::init_style()
-{
-  if (atom->tag_enable == 0) error->all(FLERR, "Pair style mesocnt requires atom IDs");
-  if (force->newton_pair == 0) error->all(FLERR, "Pair style mesocnt requires newton pair on");
-
-  // need a full neighbor list
-
-  neighbor->add_request(this, NeighConst::REQ_FULL);
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairMesoCNT::init_one(int /* i */, int /* j */)
-{
-  return cutoff;
-}
-
-/* ----------------------------------------------------------------------
-   calculate energy and forces due to mesoscopic LJ potential
-------------------------------------------------------------------------- */
-
-void PairMesoCNT::mesolj()
-{
   int i, j, k, i1, i2, j1, j2;
   int endflag, endindex;
   int clen, numchain;
@@ -743,6 +591,149 @@ void PairMesoCNT::mesolj()
       }
     }
   }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMesoCNT::allocate()
+{
+  allocated = 1;
+  int ntypes = atom->ntypes;
+  int np1 = ntypes + 1;
+  int init_size = 1;
+
+  memory->create(cutsq, np1, np1, "pair:cutsq");
+  memory->create(setflag, np1, np1, "pair:setflag");
+  for (int i = 1; i <= ntypes; i++)
+    for (int j = i; j <= ntypes; j++) setflag[i][j] = 0;
+
+  memory->create(end_types, nend_types, "pair:end_types");
+
+  memory->create(uinf_coeff, uinf_points, 4, "pair:uinf_coeff");
+  memory->create(gamma_coeff, gamma_points, 4, "pair:gamma_coeff");
+  memory->create(phi_coeff, phi_points, phi_points, 4, 4, "pair:phi_coeff");
+  memory->create(usemi_coeff, usemi_points, usemi_points, 4, 4, "pair:usemi_coeff");
+
+  memory->create(numchainlist, init_size, "pair:numchainlist");
+  memory->create(nchainlist, init_size, init_size, "pair:nchainlist");
+  memory->create(endlist, init_size, init_size, "pair:endlist");
+  memory->create(modelist, init_size, init_size, "pair:modelist");
+  memory->create(chainlist, init_size, init_size, init_size, "pair:chainlist");
+
+  memory->create(w, init_size, "pair:w");
+  memory->create(wnode, init_size, "pair:wnode");
+  memory->create(dq_w, init_size, 3, "pair:dq_w");
+  memory->create(q1_dq_w, init_size, 3, 3, "pair:q1_dq_w");
+  memory->create(q2_dq_w, init_size, 3, 3, "pair:q2_dq_w");
+
+  memory->create(param, 7, "pair:param");
+
+  memory->create(flocal, 2, 3, "pair:flocal");
+  memory->create(fglobal, 4, 3, "pair:fglobal");
+  memory->create(basis, 3, 3, "pair:basis");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::settings(int narg, char ** /* arg */)
+{
+  if (narg != 0) error->all(FLERR, "Illegal pair_style command");
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::coeff(int narg, char **arg)
+{
+  if (narg < 4) error->all(FLERR, "Incorrect args for pair coefficients");
+  read_file(arg[2]);
+
+  nend_types = narg - 3;
+
+  if (!allocated) allocate();
+
+  // end atom types
+  for (int i = 3; i < narg; i++) end_types[i - 3] = utils::inumeric(FLERR, arg[i], false, lmp);
+
+  // units, eV to energy unit conversion
+  ang = force->angstrom;
+  ang_inv = 1.0 / ang;
+  if (strcmp(update->unit_style, "lj") == 0)
+    error->all(FLERR, "Pair style mesocnt does not support lj units");
+  else if (strcmp(update->unit_style, "real") == 0)
+    eunit = 23.06054966;
+  else if (strcmp(update->unit_style, "metal") == 0)
+    eunit = 1.0;
+  else if (strcmp(update->unit_style, "si") == 0)
+    eunit = 1.6021765e-19;
+  else if (strcmp(update->unit_style, "cgs") == 0)
+    eunit = 1.6021765e-12;
+  else if (strcmp(update->unit_style, "electron") == 0)
+    eunit = 3.674932248e-2;
+  else if (strcmp(update->unit_style, "micro") == 0)
+    eunit = 1.6021765e-4;
+  else if (strcmp(update->unit_style, "nano") == 0)
+    eunit = 1.6021765e2;
+  else
+    error->all(FLERR, "Pair style mesocnt does not recognize this units style");
+  funit = eunit * ang_inv;
+
+  // potential variables
+  sig = sig_ang * ang;
+  r = r_ang * ang;
+  rsq = r * r;
+  d = 2.0 * r;
+  d_ang = 2.0 * r_ang;
+  rc = 3.0 * sig;
+  cutoff = rc + d;
+  cutoffsq = cutoff * cutoff;
+  cutoff_ang = cutoff * ang_inv;
+  cutoffsq_ang = cutoff_ang * cutoff_ang;
+  comega = 0.275 * (1.0 - 1.0 / (1.0 + 0.59 * r_ang));
+  ctheta = 0.35 + 0.0226 * (r_ang - 6.785);
+
+  // compute spline coefficients
+  spline_coeff(uinf_data, uinf_coeff, delh_uinf, uinf_points);
+  spline_coeff(gamma_data, gamma_coeff, delh_gamma, gamma_points);
+  spline_coeff(phi_data, phi_coeff, delh_phi, delpsi_phi, phi_points);
+  spline_coeff(usemi_data, usemi_coeff, delh_usemi, delxi_usemi, usemi_points);
+
+  memory->destroy(uinf_data);
+  memory->destroy(gamma_data);
+  memory->destroy(phi_data);
+  memory->destroy(usemi_data);
+
+  int ntypes = atom->ntypes;
+  for (int i = 1; i <= ntypes; i++)
+    for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::init_style()
+{
+  if (atom->tag_enable == 0) error->all(FLERR, "Pair style mesocnt requires atom IDs");
+  if (force->newton_pair == 0) error->all(FLERR, "Pair style mesocnt requires newton pair on");
+
+  // need a full neighbor list
+
+  neighbor->add_request(this, NeighConst::REQ_FULL);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairMesoCNT::init_one(int /* i */, int /* j */)
+{
+  return cutoff;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index c58e7439ff..c1100755c7 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -76,8 +76,6 @@ class PairMesoCNT : public Pair {
   void finf(const double *, double &, double **);
   void fsemi(const double *, double &, double &, double **);
 
-  void mesolj();
-
   // inlined functions for efficiency
 
   inline void weight(const double *, const double *, const double *, const double *, double &,
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 9d8e72b443..a288bb8933 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -40,7 +40,7 @@ using namespace MathExtra;
 void PairMesoCNTViscous::compute(int eflag, int vflag)
 {
   ev_init(eflag, vflag);
-  
+
   int i, j, k, i1, i2, j1, j2;
   int endflag, endindex;
   int clen, numchain;
@@ -48,7 +48,6 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
   int **chain;
   double fend, lp, scale, sumw, sumw_inv;
   double evdwl, evdwl_chain;
-  double vtot, fvisc_tot;
   double *r1, *r2, *q1, *q2, *qe;
   double *vr1, *vr2, *vq1, *vq2;
   double vr[3], vp1[3], vp2[3], vp[3], vrel[3], fvisc[3];
@@ -83,7 +82,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
     r1 = x[i1];
     r2 = x[i2];
-
+    
     vr1 = v[i1];
     vr2 = v[i2];
     add3(vr1, vr2, vr);
@@ -100,274 +99,464 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
       clen = nchain[j];
       if (clen < 2) continue;
 
-      // assign end position
+      if (modelist[i][j]) {
+        for (k = 0; k < clen - 1; k++) {
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          q1 = x[j1];
+          q2 = x[j2];
 
-      endflag = end[j];
-      if (endflag == 1) {
-        endindex = chain[j][0];
-        qe = x[endindex];
-      } else if (endflag == 2) {
-        endindex = chain[j][clen - 1];
-        qe = x[endindex];
+          geometry(r1, r2, q1, q2, q1, p, m, param, basis);
+          if (param[0] > cutoff) continue;
+          
+          double calpha = cos(param[1]);
+          double salpha = sin(param[1]);
+          double hsq = param[0] * param[0];
+
+          double ceta = calpha * param[4];
+          double seta = salpha * param[4];
+          double dsq1 = hsq + seta * seta;
+          if (ceta < param[2]) dsq1 += pow(ceta - param[2], 2);
+          else if (ceta > param[3]) dsq1 += pow(ceta - param[3], 2);
+
+          ceta = calpha * param[5];
+          seta = salpha * param[5];
+          
+          double dsq2 = hsq + seta * seta;
+          if (ceta < param[2]) dsq2 += pow(ceta - param[2], 2);
+          else if (ceta > param[3]) dsq2 += pow(ceta - param[3], 2);
+
+          if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
+
+          int jj1, jj2;
+          
+          if (dsq1 < dsq2) {
+            jj1 = j1;
+            jj2 = j2;
+          }
+          else {
+            if (param[1] > MY_PI) param[1] -= MY_PI;
+            else param[1] += MY_PI;
+
+            double temp = -param[5];
+            param[5] = -param[4];
+            param[4] = temp;
+            param[6] = temp;
+
+            negate3(m);
+          
+            jj1 = j2;
+            jj2 = j1;
+          }
+
+          // first force contribution
+
+          fsemi(param, evdwl, fend, flocal);          
+
+          if (evdwl == 0.0) continue;
+          
+          // transform to global coordinate system
+
+          matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+          matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+
+          // forces acting on segment 2
+
+          add3(fglobal[0], fglobal[1], ftotal);
+          scaleadd3(fend, m, ftotal, ftotal);
+          scale3(-0.5, ftotal);
+
+          sub3(r1, p, delr1);
+          sub3(r2, p, delr2);
+          cross3(delr1, fglobal[0], t1);
+          cross3(delr2, fglobal[1], t2);
+          add3(t1, t2, torque);
+        
+          cross3(torque, m, ftorque);
+          lp = param[5] - param[4];
+          scale3(1.0 / lp, ftorque);
+          
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+
+          // add forces to nodes
+
+          scaleadd3(0.5, fglobal[0], f[i1], f[i1]);
+          scaleadd3(0.5, fglobal[1], f[i2], f[i2]);
+          scaleadd3(0.5, fglobal[2], f[jj1], f[jj1]);
+          scaleadd3(0.5, fglobal[3], f[jj2], f[jj2]);
+          scaleadd3(0.5 * fend, m, f[jj1], f[jj1]);
+          
+          // add energy
+
+          if (eflag_either) {
+            evdwl = 0.5 * evdwl;
+            double evdwl_atom = 0.25 * evdwl;
+            if (eflag_global) eng_vdwl += evdwl;
+            if (eflag_atom) {
+              eatom[i1] += evdwl_atom;
+              eatom[i2] += evdwl_atom;
+              eatom[jj1] += evdwl_atom;
+              eatom[jj2] += evdwl_atom;
+            }
+          }
+          
+          // second force contribution
+
+          param[6] += lp;
+          
+          fsemi(param, evdwl, fend, flocal);
+          
+          if (evdwl == 0.0) continue;
+
+          // transform to global coordinate system
+
+          matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+          matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+
+          // forces acting on segment 2
+
+          add3(fglobal[0], fglobal[1], ftotal);
+          scaleadd3(fend, m, ftotal, ftotal);
+          scale3(-0.5, ftotal);
+
+          scaleadd3(lp, m, p, p);
+
+          sub3(r1, p, delr1);
+          sub3(r2, p, delr2);
+          cross3(delr1, fglobal[0], t1);
+          cross3(delr2, fglobal[1], t2);
+          add3(t1, t2, torque);
+        
+          cross3(torque, m, ftorque);
+          scale3(1.0 / lp, ftorque);
+          
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+
+          // add forces to nodes
+
+          scaleadd3(-0.5, fglobal[0], f[i1], f[i1]);
+          scaleadd3(-0.5, fglobal[1], f[i2], f[i2]);
+          scaleadd3(-0.5, fglobal[2], f[jj2], f[jj2]);
+          scaleadd3(0.5, fglobal[3], f[jj1], f[jj1]);
+          sub3(f[jj2], fglobal[3], f[jj2]);
+          scaleadd3(-0.5 * fend, m, f[jj2], f[jj2]);
+
+          // add energy
+
+          if (eflag_either) {
+            evdwl = -0.5 * evdwl;
+            double evdwl_atom = 0.25 * evdwl;
+            if (eflag_global) eng_vdwl += evdwl;
+            if (eflag_atom) {
+              eatom[i1] += evdwl_atom;
+              eatom[i2] += evdwl_atom;
+              eatom[jj1] += evdwl_atom;
+              eatom[jj2] += evdwl_atom;
+            }
+          }
+
+        }
       }
+      else {
+        // assign end position
 
-      // compute substitute straight (semi-)infinite CNT
-
-      zero3(p1);
-      zero3(p2);
-      zero3(dr1_sumw);
-      zero3(dr2_sumw);
-      zero3(vp1);
-      zero3(vp2);
-      zeromat3(q1_dr1_w);
-      zeromat3(q2_dr1_w);
-      zeromat3(q1_dr2_w);
-      zeromat3(q2_dr2_w);
-      for (k = 0; k < clen; k++) {
-        wnode[k] = 0.0;
-        zero3(dq_w[k]);
-        zeromat3(q1_dq_w[k]);
-        zeromat3(q2_dq_w[k]);
-      }
-      sumw = 0.0;
-
-      for (k = 0; k < clen - 1; k++) {
-        j1 = chain[j][k];
-        j2 = chain[j][k + 1];
-        j1 &= NEIGHMASK;
-        j2 &= NEIGHMASK;
-        q1 = x[j1];
-        q2 = x[j2];
-        vq1 = v[j1];
-        vq2 = v[j2];
-
-        weight(r1, r2, q1, q2, w[k], dr1_w, dr2_w, dq1_w, dq2_w);
-
-        if (w[k] == 0.0) {
-          if (endflag == 1 && k == 0)
-            endflag = 0;
-          else if (endflag == 2 && k == clen - 2)
-            endflag = 0;
-          continue;
+        endflag = end[j];
+        if (endflag == 1) {
+          endindex = chain[j][0];
+          qe = x[endindex];
+        } else if (endflag == 2) {
+          endindex = chain[j][clen - 1];
+          qe = x[endindex];
         }
 
-        sumw += w[k];
-        wnode[k] += w[k];
-        wnode[k + 1] += w[k];
+        // compute substitute straight (semi-)infinite CNT
 
-        scaleadd3(w[k], q1, p1, p1);
-        scaleadd3(w[k], q2, p2, p2);
+        zero3(p1);
+        zero3(p2);
+        zero3(dr1_sumw);
+        zero3(dr2_sumw);
+        zeromat3(q1_dr1_w);
+        zeromat3(q2_dr1_w);
+        zeromat3(q1_dr2_w);
+        zeromat3(q2_dr2_w);
+        for (k = 0; k < clen; k++) {
+          wnode[k] = 0.0;
+          zero3(dq_w[k]);
+          zeromat3(q1_dq_w[k]);
+          zeromat3(q2_dq_w[k]);
+        }
+        sumw = 0.0;
+
+        for (k = 0; k < clen - 1; k++) {
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          q1 = x[j1];
+          q2 = x[j2];
+
+          weight(r1, r2, q1, q2, w[k], dr1_w, dr2_w, dq1_w, dq2_w);
+
+          if (w[k] == 0.0) {
+            if (endflag == 1 && k == 0)
+              endflag = 0;
+            else if (endflag == 2 && k == clen - 2)
+              endflag = 0;
+            continue;
+          }
+
+          sumw += w[k];
+          wnode[k] += w[k];
+          wnode[k + 1] += w[k];
+
+          scaleadd3(w[k], q1, p1, p1);
+          scaleadd3(w[k], q2, p2, p2);
         
-        // weighted velocity for friction
+          // weighted velocity for friction
 
-        scaleadd3(w[k], vq1, vp1, vp1);
-        scaleadd3(w[k], vq2, vp2, vp2);
+          scaleadd3(w[k], vq1, vp1, vp1);
+          scaleadd3(w[k], vq2, vp2, vp2);
 
-        // weight gradient terms
+          // weight gradient terms
 
-        add3(dr1_w, dr1_sumw, dr1_sumw);
-        add3(dr2_w, dr2_sumw, dr2_sumw);
+          add3(dr1_w, dr1_sumw, dr1_sumw);
+          add3(dr2_w, dr2_sumw, dr2_sumw);
 
-        outer3(q1, dr1_w, temp);
-        plus3(temp, q1_dr1_w, q1_dr1_w);
-        outer3(q2, dr1_w, temp);
-        plus3(temp, q2_dr1_w, q2_dr1_w);
-        outer3(q1, dr2_w, temp);
-        plus3(temp, q1_dr2_w, q1_dr2_w);
-        outer3(q2, dr2_w, temp);
-        plus3(temp, q2_dr2_w, q2_dr2_w);
+          outer3(q1, dr1_w, temp);
+          plus3(temp, q1_dr1_w, q1_dr1_w);
+          outer3(q2, dr1_w, temp);
+          plus3(temp, q2_dr1_w, q2_dr1_w);
+          outer3(q1, dr2_w, temp);
+          plus3(temp, q1_dr2_w, q1_dr2_w);
+          outer3(q2, dr2_w, temp);
+          plus3(temp, q2_dr2_w, q2_dr2_w);
 
-        add3(dq1_w, dq_w[k], dq_w[k]);
-        add3(dq2_w, dq_w[k + 1], dq_w[k + 1]);
+          add3(dq1_w, dq_w[k], dq_w[k]);
+          add3(dq2_w, dq_w[k + 1], dq_w[k + 1]);
 
-        outer3(q1, dq1_w, temp);
-        plus3(temp, q1_dq_w[k], q1_dq_w[k]);
-        outer3(q1, dq2_w, temp);
-        plus3(temp, q1_dq_w[k + 1], q1_dq_w[k + 1]);
-        outer3(q2, dq1_w, temp);
-        plus3(temp, q2_dq_w[k], q2_dq_w[k]);
-        outer3(q2, dq2_w, temp);
-        plus3(temp, q2_dq_w[k + 1], q2_dq_w[k + 1]); 
-      }
+          outer3(q1, dq1_w, temp);
+          plus3(temp, q1_dq_w[k], q1_dq_w[k]);
+          outer3(q1, dq2_w, temp);
+          plus3(temp, q1_dq_w[k + 1], q1_dq_w[k + 1]);
+          outer3(q2, dq1_w, temp);
+          plus3(temp, q2_dq_w[k], q2_dq_w[k]);
+          outer3(q2, dq2_w, temp);
+          plus3(temp, q2_dq_w[k + 1], q2_dq_w[k + 1]);
+        }
 
-      if (sumw == 0.0) continue;
+        if (sumw == 0.0) continue;
 
-      sumw_inv = 1.0 / sumw;
-      scale3(sumw_inv, p1);
-      scale3(sumw_inv, p2);
+        sumw_inv = 1.0 / sumw;
+        scale3(sumw_inv, p1);
+        scale3(sumw_inv, p2);
 
-      // compute geometry and forces
+        // compute geometry and forces
 
-      // infinite CNT case
+        if (endflag == 0) {
+          
+          // infinite CNT case
+          
+          geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
+          
+          if (param[0] > cutoff) continue;
+          double salpha = sin(param[1]);
+          double sxi1 = salpha * param[2];
+          double sxi2 = salpha * param[3];
+          double hsq = param[0] * param[0];
+          if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq)
+            continue;
 
-      if (endflag == 0) {
-        geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
-        if (param[0] > cutoff) continue;
-        finf(param, evdwl, flocal);
+          finf(param, evdwl, flocal);
 
-        // semi-infinite CNT case with end at start of chain
+        } else {
+          
+          // semi-infinite CNT case
+          // endflag == 1: CNT end at start of chain
+          // endflag == 2: CNT end at end of chain
+        
+          if (endflag == 1) geometry(r1, r2, p1, p2, qe, p, m, param, basis);
+          else geometry(r1, r2, p2, p1, qe, p, m, param, basis);
+          
+          if (param[0] > cutoff) continue;
+          double hsq = param[0] * param[0];
+          double calpha = cos(param[1]);
+          double etamin = calpha * param[2];
+          double dsq1;
+          if (etamin < param[6]) {
+            dsq1 = hsq + pow(sin(param[1]) * param[6], 2);
+            dsq1 += pow(param[2] - calpha * param[6], 2);
+          }
+          else
+            dsq1 = hsq + pow(sin(param[1]) * param[2], 2);
+          
+          etamin = calpha * param[3];
+          double dsq2;
+          if (etamin < param[6]) {
+            dsq2 = hsq + pow(sin(param[1]) * param[6], 2);
+            dsq2 += pow(param[3] - calpha * param[6], 2);
+          }
+          else
+            dsq2 = hsq + pow(sin(param[1]) * param[3], 2);
 
-      } else if (endflag == 1) {
-        geometry(r1, r2, p1, p2, qe, p, m, param, basis);
-        if (param[0] > cutoff) continue;
-        fsemi(param, evdwl, fend, flocal);
+          if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
 
-        // semi-infinite CNT case with end at end of chain
+          fsemi(param, evdwl, fend, flocal);
+        }
 
-      } else {
-        geometry(r1, r2, p2, p1, qe, p, m, param, basis);
-        if (param[0] > cutoff) continue;
-        fsemi(param, evdwl, fend, flocal);
-      }
+        if (evdwl == 0.0) continue;
+        evdwl *= 0.5;
 
-      evdwl *= 0.5;
+        // transform to global coordinate system
 
-      // transform to global coordinate system
-
-      matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
-      matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+        matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+        matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
       
-      // mean chain velocity and relative velocity
+        // mean chain velocity and relative velocity
 
-      add3(vp1, vp2, vp);
-      scale3(0.5*sumw_inv, vp);
-      sub3(vp, vr, vrel);
+        add3(vp1, vp2, vp);
+        scale3(0.5*sumw_inv, vp);
+        sub3(vp, vr, vrel);
 
-      // friction forces
-
-      vtot = len3(vrel);
-      if (vtot < vswitch) scale3(0.25*a1, vrel, fvisc);
-      else {
-        fvisc_tot = b2 / vtot - a2;
-        if (fvisc_tot < 0.0) zero3(fvisc);
-        else scale3(0.25*fvisc_tot, vrel, fvisc);
-      }
-
-      add3(fvisc, f[i1], f[i1]);
-      add3(fvisc, f[i2], f[i2]);
-
-      // forces acting on approximate chain
-
-      add3(fglobal[0], fglobal[1], ftotal);
-      if (endflag) scaleadd3(fend, m, ftotal, ftotal);
-      scale3(-0.5, ftotal);
-
-      sub3(r1, p, delr1);
-      sub3(r2, p, delr2);
-      cross3(delr1, fglobal[0], t1);
-      cross3(delr2, fglobal[1], t2);
-      add3(t1, t2, torque);
-
-      // additional torque contribution from chain end
-
-      if (endflag) {
-        sub3(qe, p, delqe);
-        cross3(delqe, m, t3);
-        scale3(fend, t3);
-        add3(t3, torque, torque);
-      }
-
-      cross3(torque, m, ftorque);
-      lp = param[5] - param[4];
-      scale3(1.0 / lp, ftorque);
-
-      if (endflag == 2) {
-        add3(ftotal, ftorque, fglobal[3]);
-        sub3(ftotal, ftorque, fglobal[2]);
-      } else {
-        add3(ftotal, ftorque, fglobal[2]);
-        sub3(ftotal, ftorque, fglobal[3]);
-      }
-
-      scale3(0.5, fglobal[0]);
-      scale3(0.5, fglobal[1]);
-      scale3(0.5, fglobal[2]);
-      scale3(0.5, fglobal[3]);
-
-      // weight gradient terms acting on current segment
-
-      outer3(p1, dr1_sumw, temp);
-      minus3(q1_dr1_w, temp, dr1_p1);
-      outer3(p2, dr1_sumw, temp);
-      minus3(q2_dr1_w, temp, dr1_p2);
-      outer3(p1, dr2_sumw, temp);
-      minus3(q1_dr2_w, temp, dr2_p1);
-      outer3(p2, dr2_sumw, temp);
-      minus3(q2_dr2_w, temp, dr2_p2);
-
-      transpose_matvec(dr1_p1, fglobal[2], fgrad_r1_p1);
-      transpose_matvec(dr1_p2, fglobal[3], fgrad_r1_p2);
-      transpose_matvec(dr2_p1, fglobal[2], fgrad_r2_p1);
-      transpose_matvec(dr2_p2, fglobal[3], fgrad_r2_p2);
-
-      // add forces to nodes in current segment
-
-      add3(fglobal[0], f[i1], f[i1]);
-      add3(fglobal[1], f[i2], f[i2]);
-
-      scaleadd3(sumw_inv, fgrad_r1_p1, f[i1], f[i1]);
-      scaleadd3(sumw_inv, fgrad_r1_p2, f[i1], f[i1]);
-      scaleadd3(sumw_inv, fgrad_r2_p1, f[i2], f[i2]);
-      scaleadd3(sumw_inv, fgrad_r2_p2, f[i2], f[i2]);
-
-      // add forces in approximate chain
-
-      for (k = 0; k < clen - 1; k++) {
-        if (w[k] == 0.0) continue;
-        j1 = chain[j][k];
-        j2 = chain[j][k + 1];
-        j1 &= NEIGHMASK;
-        j2 &= NEIGHMASK;
-        scale = w[k] * sumw_inv;
-        scaleadd3(scale, fglobal[2], f[j1], f[j1]);
-        scaleadd3(scale, fglobal[3], f[j2], f[j2]);
-      
         // friction forces
+
+        vtot = len3(vrel);
+        if (vtot < vswitch) scale3(0.25*a1, vrel, fvisc);
+        else {
+          fvisc_tot = b2 / vtot - a2;
+          if (fvisc_tot < 0.0) zero3(fvisc);
+          else scale3(0.25*fvisc_tot, vrel, fvisc);
+        }
+
+        add3(fvisc, f[i1], f[i1]);
+        add3(fvisc, f[i2], f[i2]);
+
+        // forces acting on approximate chain
+
+        add3(fglobal[0], fglobal[1], ftotal);
+        if (endflag) scaleadd3(fend, m, ftotal, ftotal);
+        scale3(-0.5, ftotal);
+
+        sub3(r1, p, delr1);
+        sub3(r2, p, delr2);
+        cross3(delr1, fglobal[0], t1);
+        cross3(delr2, fglobal[1], t2);
+        add3(t1, t2, torque);
+
+        // additional torque contribution from chain end
+
+        if (endflag) {
+          sub3(qe, p, delqe);
+          cross3(delqe, m, t3);
+          scale3(fend, t3);
+          add3(t3, torque, torque);
+        }
+
+        cross3(torque, m, ftorque);
+        lp = param[5] - param[4];
+        scale3(1.0 / lp, ftorque);
+
+        if (endflag == 2) {
+          add3(ftotal, ftorque, fglobal[3]);
+          sub3(ftotal, ftorque, fglobal[2]);
+        } else {
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+        }
+
+        scale3(0.5, fglobal[0]);
+        scale3(0.5, fglobal[1]);
+        scale3(0.5, fglobal[2]);
+        scale3(0.5, fglobal[3]);
+
+        // weight gradient terms acting on current segment
+
+        outer3(p1, dr1_sumw, temp);
+        minus3(q1_dr1_w, temp, dr1_p1);
+        outer3(p2, dr1_sumw, temp);
+        minus3(q2_dr1_w, temp, dr1_p2);
+        outer3(p1, dr2_sumw, temp);
+        minus3(q1_dr2_w, temp, dr2_p1);
+        outer3(p2, dr2_sumw, temp);
+        minus3(q2_dr2_w, temp, dr2_p2);
+
+        transpose_matvec(dr1_p1, fglobal[2], fgrad_r1_p1);
+        transpose_matvec(dr1_p2, fglobal[3], fgrad_r1_p2);
+        transpose_matvec(dr2_p1, fglobal[2], fgrad_r2_p1);
+        transpose_matvec(dr2_p2, fglobal[3], fgrad_r2_p2);
+
+        // add forces to nodes in current segment
+
+        add3(fglobal[0], f[i1], f[i1]);
+        add3(fglobal[1], f[i2], f[i2]);
+
+        scaleadd3(sumw_inv, fgrad_r1_p1, f[i1], f[i1]);
+        scaleadd3(sumw_inv, fgrad_r1_p2, f[i1], f[i1]);
+        scaleadd3(sumw_inv, fgrad_r2_p1, f[i2], f[i2]);
+        scaleadd3(sumw_inv, fgrad_r2_p2, f[i2], f[i2]);
+
+        // add forces in approximate chain
+
+        for (k = 0; k < clen - 1; k++) {
+          if (w[k] == 0.0) continue;
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          scale = w[k] * sumw_inv;
+          scaleadd3(scale, fglobal[2], f[j1], f[j1]);
+          scaleadd3(scale, fglobal[3], f[j2], f[j2]);
         
-        scaleadd3(-scale, fvisc, f[j1], f[j1]);
-        scaleadd3(-scale, fvisc, f[j2], f[j2]);
-      }
+          // friction forces
+          
+          scaleadd3(-scale, fvisc, f[j1], f[j1]);
+          scaleadd3(-scale, fvisc, f[j2], f[j2]);
+        }
 
-      // weight gradient terms acting on approximate chain
-      // iterate over nodes instead of segments
+        // weight gradient terms acting on approximate chain
+        // iterate over nodes instead of segments
 
-      for (k = 0; k < clen; k++) {
-        if (wnode[k] == 0.0) continue;
-        j1 = chain[j][k];
-        j1 &= NEIGHMASK;
+        for (k = 0; k < clen; k++) {
+          if (wnode[k] == 0.0) continue;
+          j1 = chain[j][k];
+          j1 &= NEIGHMASK;
 
-        outer3(p1, dq_w[k], temp);
-        minus3(q1_dq_w[k], temp, dq_p1);
-        outer3(p2, dq_w[k], temp);
-        minus3(q2_dq_w[k], temp, dq_p2);
+          outer3(p1, dq_w[k], temp);
+          minus3(q1_dq_w[k], temp, dq_p1);
+          outer3(p2, dq_w[k], temp);
+          minus3(q2_dq_w[k], temp, dq_p2);
 
-        transpose_matvec(dq_p1, fglobal[2], fgrad_q_p1);
-        transpose_matvec(dq_p2, fglobal[3], fgrad_q_p2);
+          transpose_matvec(dq_p1, fglobal[2], fgrad_q_p1);
+          transpose_matvec(dq_p2, fglobal[3], fgrad_q_p2);
 
-        scaleadd3(sumw_inv, fgrad_q_p1, f[j1], f[j1]);
-        scaleadd3(sumw_inv, fgrad_q_p2, f[j1], f[j1]);
-      }
+          scaleadd3(sumw_inv, fgrad_q_p1, f[j1], f[j1]);
+          scaleadd3(sumw_inv, fgrad_q_p2, f[j1], f[j1]);
+        }
 
-      // force on node at CNT end
+        // force on node at CNT end
 
-      if (endflag) scaleadd3(0.5 * fend, m, f[endindex], f[endindex]);
+        if (endflag) scaleadd3(0.5 * fend, m, f[endindex], f[endindex]);
 
-      // compute energy
+        // compute energy
 
-      if (eflag_either) {
-        if (eflag_global) eng_vdwl += evdwl;
-        if (eflag_atom) {
-          eatom[i1] += 0.25 * evdwl;
-          eatom[i2] += 0.25 * evdwl;
-          for (k = 0; k < clen - 1; k++) {
-            if (w[k] == 0.0) continue;
-            j1 = chain[j][k];
-            j2 = chain[j][k + 1];
-            j1 &= NEIGHMASK;
-            j2 &= NEIGHMASK;
-            evdwl_chain = 0.5 * w[k] * sumw_inv * evdwl;
-            eatom[j1] += evdwl_chain;
-            eatom[j2] += evdwl_chain;
+        if (eflag_either) {
+          if (eflag_global) eng_vdwl += evdwl;
+          if (eflag_atom) {
+            eatom[i1] += 0.25 * evdwl;
+            eatom[i2] += 0.25 * evdwl;
+            for (k = 0; k < clen - 1; k++) {
+              if (w[k] == 0.0) continue;
+              j1 = chain[j][k];
+              j2 = chain[j][k + 1];
+              j1 &= NEIGHMASK;
+              j2 &= NEIGHMASK;
+              evdwl_chain = 0.5 * w[k] * sumw_inv * evdwl;
+              eatom[j1] += evdwl_chain;
+              eatom[j2] += evdwl_chain;
+            }
           }
         }
       }

From 9bbd252cc0d096462126c7682de33686d228461e Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Thu, 2 Jun 2022 16:18:49 +0100
Subject: [PATCH 054/443] fixed missing header files + variable declarations

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

diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index a288bb8933..c1293e8035 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -21,6 +21,7 @@
 #include "atom.h"
 #include "error.h"
 #include "force.h"
+#include "math_const.h"
 #include "math_extra.h"
 #include "memory.h"
 #include "neigh_list.h"
@@ -31,6 +32,7 @@
 #include <cstring>
 
 using namespace LAMMPS_NS;
+using namespace MathConst;
 using namespace MathExtra;
 
 #define RHOMIN 10.0
@@ -48,6 +50,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
   int **chain;
   double fend, lp, scale, sumw, sumw_inv;
   double evdwl, evdwl_chain;
+  double vtot, fvisc_tot;
   double *r1, *r2, *q1, *q2, *qe;
   double *vr1, *vr2, *vq1, *vq2;
   double vr[3], vp1[3], vp2[3], vp[3], vrel[3], fvisc[3];

From 8842a35c3a62692d78a9aa29c30bd408543d10ff Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Thu, 2 Jun 2022 16:39:24 +0100
Subject: [PATCH 055/443] added smooth cutoff to friction force based on sumw

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

diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index c1293e8035..397ce6a0b5 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -301,6 +301,8 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           j2 &= NEIGHMASK;
           q1 = x[j1];
           q2 = x[j2];
+          vq1 = v[j1];
+          vq2 = v[j2];
 
           weight(r1, r2, q1, q2, w[k], dr1_w, dr2_w, dq1_w, dq2_w);
 
@@ -427,11 +429,11 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
         // friction forces
 
         vtot = len3(vrel);
-        if (vtot < vswitch) scale3(0.25*a1, vrel, fvisc);
+        if (vtot < vswitch) scale3(0.25 * (1 - s(sumw)) * a1, vrel, fvisc);
         else {
           fvisc_tot = b2 / vtot - a2;
           if (fvisc_tot < 0.0) zero3(fvisc);
-          else scale3(0.25*fvisc_tot, vrel, fvisc);
+          else scale3(0.25 * (1 - s(sumw)) * fvisc_tot, vrel, fvisc);
         }
 
         add3(fvisc, f[i1], f[i1]);

From 1465b75f55880dc30db1f2c1f9cbd6edc794921a Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Thu, 2 Jun 2022 17:20:34 +0100
Subject: [PATCH 056/443] added weight function without gradients + weighted
 viscous friction for segment-segment interactions

---
 src/MESONT/pair_mesocnt_viscous.cpp | 79 ++++++++++++++++++++++++++++-
 src/MESONT/pair_mesocnt_viscous.h   |  4 ++
 2 files changed, 81 insertions(+), 2 deletions(-)

diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 397ce6a0b5..72a3fd6c7c 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -102,7 +102,12 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
       clen = nchain[j];
       if (clen < 2) continue;
 
-      if (modelist[i][j]) {
+      if (modelist[i][j] || true) {
+
+        zero3(vp1);
+        zero3(vp2);
+        sumw = 0.0;
+
         for (k = 0; k < clen - 1; k++) {
           j1 = chain[j][k];
           j2 = chain[j][k + 1];
@@ -110,6 +115,18 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           j2 &= NEIGHMASK;
           q1 = x[j1];
           q2 = x[j2];
+          vq1 = v[j1];
+          vq2 = v[j2];
+
+          // weighted velocity for friction
+
+          w[k] = weight(r1, r2, q1, q2);
+          if (w[k] == 0.0) continue;
+          sumw += w[k];
+          scaleadd3(w[k], vq1, vp1, vp1);
+          scaleadd3(w[k], vq2, vp2, vp2);
+
+          // check if orientation of segment needs to be flipped to prevent overlap
 
           geometry(r1, r2, q1, q2, q1, p, m, param, basis);
           if (param[0] > cutoff) continue;
@@ -135,6 +152,8 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
           int jj1, jj2;
           
+          // do flip if necessary
+
           if (dsq1 < dsq2) {
             jj1 = j1;
             jj2 = j2;
@@ -261,7 +280,38 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
               eatom[jj2] += evdwl_atom;
             }
           }
+        }
 
+        if (sumw == 0.0) continue;
+        sumw_inv = 1.0 / sumw;
+
+        // friction forces
+
+        vtot = len3(vrel);
+        if (vtot < vswitch) scale3(0.25 * (1 - s(sumw)) * a1, vrel, fvisc);
+        else {
+          fvisc_tot = b2 / vtot - a2;
+          if (fvisc_tot < 0.0) zero3(fvisc);
+          else scale3(0.25 * (1 - s(sumw)) * fvisc_tot, vrel, fvisc);
+        }
+
+        // add friction forces to current segment
+
+        add3(fvisc, f[i1], f[i1]);
+        add3(fvisc, f[i2], f[i2]);
+
+        // add friction forces to neighbor chain
+
+        for (k = 0; k < clen - 1; k++) {
+          if (w[k] == 0.0) continue;
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          scale = w[k] * sumw_inv;
+        
+          scaleadd3(-scale, fvisc, f[j1], f[j1]);
+          scaleadd3(-scale, fvisc, f[j2], f[j2]);
         }
       }
       else {
@@ -282,6 +332,8 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
         zero3(p2);
         zero3(dr1_sumw);
         zero3(dr2_sumw);
+        zero3(vp1);
+        zero3(vp2);
         zeromat3(q1_dr1_w);
         zeromat3(q2_dr1_w);
         zeromat3(q1_dr2_w);
@@ -646,12 +698,35 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
     for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   weight for averaged friction from CNT chain
+------------------------------------------------------------------------- */
+
+inline double PairMesoCNTViscous::weight(const double *r1, const double *r2, const double *p1,
+                                const double *p2)
+{
+  double dr, dp, rhoc, rhomin, rho, frac, arg;
+  double r[3], p[3];
+
+  add3(r1, r2, r);
+  add3(p1, p2, p);
+
+  dr = sqrt(0.25 * distsq3(r1, r2) + rsq);
+  dp = sqrt(0.25 * distsq3(p1, p2) + rsq);
+  rhoc = dr + dp + rc;
+  rhomin = RHOMIN * ang;
+  rho = 0.5 * sqrt(distsq3(r, p));
+
+  return s((rho - rhomin) / (rhoc - rhomin));
+}
+
 
 /* ----------------------------------------------------------------------
    weight for substitute CNT chain
+   computes gradients with respect to positions
 ------------------------------------------------------------------------- */
 
-inline void PairMesoCNT::weight(const double *r1, const double *r2, const double *p1,
+inline void PairMesoCNTViscous::weight(const double *r1, const double *r2, const double *p1,
                                 const double *p2, double &w, double *dr1_w, double *dr2_w,
                                 double *dp1_w, double *dp2_w)
 {
diff --git a/src/MESONT/pair_mesocnt_viscous.h b/src/MESONT/pair_mesocnt_viscous.h
index 3c86329479..2027435da3 100644
--- a/src/MESONT/pair_mesocnt_viscous.h
+++ b/src/MESONT/pair_mesocnt_viscous.h
@@ -30,6 +30,10 @@ class PairMesoCNTViscous : public PairMesoCNT {
 
  protected:
   double a1, a2, b2, vswitch;
+
+  inline double weight(const double *, const double *, const double *, const double*);
+  inline void weight(const double *, const double *, const double *, const double *, double &,
+                     double *, double *, double *, double *);
 };
 
 }    // namespace LAMMPS_NS

From 79b850fc870a859488f2924ae2841d98da0867df Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Thu, 2 Jun 2022 17:46:21 +0100
Subject: [PATCH 057/443] removed true statement to trigger segment-segment
 evaluation

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

diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 72a3fd6c7c..6f69da1c45 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -102,7 +102,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
       clen = nchain[j];
       if (clen < 2) continue;
 
-      if (modelist[i][j] || true) {
+      if (modelist[i][j]) {
 
         zero3(vp1);
         zero3(vp2);

From dba18c1c8d0be3fb6f3a3566362e7de718cc6e3e Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 3 Jun 2022 19:15:30 +0100
Subject: [PATCH 058/443] moved mode check to compute loop rather than neighbor
 list creation

---
 src/MESONT/pair_mesocnt.cpp         | 39 +++++++--------
 src/MESONT/pair_mesocnt_viscous.cpp | 76 ++++++++++++++++++++++++++++-
 2 files changed, 93 insertions(+), 22 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 6751083438..918dc9e088 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -84,7 +84,6 @@ PairMesoCNT::~PairMesoCNT()
     memory->destroy(numchainlist);
     memory->destroy(nchainlist);
     memory->destroy(endlist);
-    memory->destroy(modelist);
     memory->destroy(chainlist);
 
     memory->destroy(w);
@@ -133,6 +132,9 @@ void PairMesoCNT::compute(int eflag, int vflag)
   int **bondlist = neighbor->bondlist;
   int nbondlist = neighbor->nbondlist;
 
+  int flag, cols;
+  int buckled_index = atom->find_custom("buckled", flag, cols);
+
   // update bond neighbor list when necessary
 
   if (update->ntimestep == neighbor->lastcall) bond_neigh();
@@ -156,8 +158,21 @@ void PairMesoCNT::compute(int eflag, int vflag)
     for (j = 0; j < numchain; j++) {
       clen = nchain[j];
       if (clen < 2) continue;
+      
+      // check if segment-segment interactions are necessary
 
-      if (modelist[i][j]) {
+      endflag = end[j];
+      int buckled = 0;
+      if (buckled_index != -1) {
+        for (k = 0; k < clen; k++) {
+          if (atom->ivector[buckled_index][chain[j][k]]) {
+            buckled = 1;
+            break;
+          }
+        }
+      }
+
+      if (buckled || endflag == 3) {
         for (k = 0; k < clen - 1; k++) {
           j1 = chain[j][k];
           j2 = chain[j][k + 1];
@@ -322,7 +337,6 @@ void PairMesoCNT::compute(int eflag, int vflag)
       else {
         // assign end position
 
-        endflag = end[j];
         if (endflag == 1) {
           endindex = chain[j][0];
           qe = x[endindex];
@@ -619,7 +633,6 @@ void PairMesoCNT::allocate()
   memory->create(numchainlist, init_size, "pair:numchainlist");
   memory->create(nchainlist, init_size, init_size, "pair:nchainlist");
   memory->create(endlist, init_size, init_size, "pair:endlist");
-  memory->create(modelist, init_size, init_size, "pair:modelist");
   memory->create(chainlist, init_size, init_size, init_size, "pair:chainlist");
 
   memory->create(w, init_size, "pair:w");
@@ -751,9 +764,6 @@ void PairMesoCNT::bond_neigh()
   int **nspecial = atom->nspecial;
   tagint **special = atom->special;
 
-  int flag, cols;
-  int buckled_index = atom->find_custom("buckled", flag, cols);
-
   comm->forward_comm(this);
 
   // create version of atom->special with local ids and correct images
@@ -813,7 +823,6 @@ void PairMesoCNT::bond_neigh()
   memory->destroy(numchainlist);
   memory->destroy(nchainlist);
   memory->destroy(endlist);
-  memory->destroy(modelist);
   memory->destroy(chainlist);
 
   // split neighbor list into neighbor chains based on bond topology
@@ -940,7 +949,6 @@ void PairMesoCNT::bond_neigh()
   // MEMORY: prevent zero-size array creation for chainlist
 
   memory->create_ragged(endlist, nbondlist, numchainlist, "pair:endlist");
-  memory->create_ragged(modelist, nbondlist, numchainlist, "pair:modelist");
   if (empty_neigh)
     memory->create(chainlist, 1, 1, 1, "pair:chainlist");
   else
@@ -969,24 +977,13 @@ void PairMesoCNT::bond_neigh()
       int cstart = chainlist[i][j][0];
       int cend = chainlist[i][j][clen-1];
 
-      modelist[i][j] = 0;
-
       bool estart = match_end(type[cstart]);
       bool eend = match_end(type[cend]);
 
-      if (estart && eend) modelist[i][j] = 1;
+      if (estart && eend) endlist[i][j] = 3;
       else if (estart) endlist[i][j] = 1;
       else if (eend) endlist[i][j] = 2;
       else endlist[i][j] = 0;
-      
-      if (buckled_index != -1) {
-        for (int k = 0; k < nchainlist[i][j]; k++) {
-          if (atom->ivector[buckled_index][chainlist[i][j][k]]) {
-            modelist[i][j] = 1;
-            break;
-          }
-        }
-      }
     }
   }
 
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 6f69da1c45..952f6352cf 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -72,6 +72,9 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
   double **f = atom->f;
   int **bondlist = neighbor->bondlist;
   int nbondlist = neighbor->nbondlist;
+  
+  int flag, cols;
+  int buckled_index = atom->find_custom("buckled", flag, cols);
 
   // update bond neighbor list when necessary
 
@@ -101,8 +104,21 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
     for (j = 0; j < numchain; j++) {
       clen = nchain[j];
       if (clen < 2) continue;
+      
+      // check if segment-segment interactions are necessary
 
-      if (modelist[i][j]) {
+      endflag = end[j];
+      int buckled = 0;
+      if (buckled_index != -1) {
+        for (k = 0; k < clen; k++) {
+          if (atom->ivector[buckled_index][chain[j][k]]) {
+            buckled = 1;
+            break;
+          }
+        }
+      }
+
+      if (buckled || endflag == 3) {
 
         zero3(vp1);
         zero3(vp2);
@@ -176,6 +192,12 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           // first force contribution
 
           fsemi(param, evdwl, fend, flocal);          
+          if (evdwl > 1.0e1) {
+            printf("high energy detected in first contribution (%f eV)\n", evdwl);
+            printf("segment1: %d %d\n", atom->tag[i1], atom->tag[i2]);
+            printf("segment2: %d %d\n", atom->tag[jj1], atom->tag[jj2]);
+            printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
+          }
 
           if (evdwl == 0.0) continue;
           
@@ -211,6 +233,18 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           scaleadd3(0.5, fglobal[3], f[jj2], f[jj2]);
           scaleadd3(0.5 * fend, m, f[jj1], f[jj1]);
           
+          bool nan0 = fglobal[0][0] == fglobal[0][0];
+          bool nan1 = fglobal[1][0] == fglobal[1][0];
+          bool nan2 = fglobal[2][0] == fglobal[2][0];
+          bool nan3 = fglobal[3][0] == fglobal[3][0];
+          
+          if (!(nan0 || nan1 || nan2 || nan3)) {
+            printf("nan in segment-segment 1\n");
+            printf("segment 1: %d %d\n", atom->tag[i1], atom->tag[i2]);
+            printf("segment 2: %d %d\n", atom->tag[jj1], atom->tag[jj2]);
+            printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
+          }
+          
           // add energy
 
           if (eflag_either) {
@@ -230,6 +264,13 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           param[6] += lp;
           
           fsemi(param, evdwl, fend, flocal);
+          if (evdwl > 1.0e1) {
+            printf("high energy detected in second contribution (%f eV)\n", evdwl);
+            printf("segment1: %d %d\n", atom->tag[i1], atom->tag[i2]);
+            printf("segment2: %d %d\n", atom->tag[jj1], atom->tag[jj2]);
+            printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
+          }
+        
           
           if (evdwl == 0.0) continue;
 
@@ -266,6 +307,18 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           scaleadd3(0.5, fglobal[3], f[jj1], f[jj1]);
           sub3(f[jj2], fglobal[3], f[jj2]);
           scaleadd3(-0.5 * fend, m, f[jj2], f[jj2]);
+          
+          nan0 = fglobal[0][0] == fglobal[0][0];
+          nan1 = fglobal[1][0] == fglobal[1][0];
+          nan2 = fglobal[2][0] == fglobal[2][0];
+          nan3 = fglobal[3][0] == fglobal[3][0];
+
+          if (!(nan0 || nan1 || nan2 || nan3)) {
+            printf("nan in segment-segment 2\n");
+            printf("segment 1: %d %d\n", atom->tag[i1], atom->tag[i2]);
+            printf("segment 2: %d %d\n", atom->tag[jj1], atom->tag[jj2]);
+            printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
+          }
 
           // add energy
 
@@ -464,6 +517,16 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           fsemi(param, evdwl, fend, flocal);
         }
 
+        if (evdwl > 1.0e1) {
+          printf("high energy detected in segment-chain interaction (%f eV)\n", evdwl);
+          printf("segment1: %d %d\n", atom->tag[i1], atom->tag[i2]);
+          printf("chain: ");
+          for (k = 0; k < clen; k++)
+            printf("%d ", atom->tag[chain[j][k]]);
+          printf("\n");
+          printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
+        }
+
         if (evdwl == 0.0) continue;
         evdwl *= 0.5;
 
@@ -597,6 +660,17 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
         if (endflag) scaleadd3(0.5 * fend, m, f[endindex], f[endindex]);
 
+        bool nan0 = fglobal[0][0] == fglobal[0][0];
+        bool nan1 = fglobal[1][0] == fglobal[1][0];
+        bool nan2 = fglobal[2][0] == fglobal[2][0];
+        bool nan3 = fglobal[3][0] == fglobal[3][0];
+
+        if (!(nan0 || nan1 || nan2 || nan3)) {
+          printf("nan in segment-chain\n");
+          printf("tags: %d %d\n", atom->tag[i1], atom->tag[i2]);
+          printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
+        }
+
         // compute energy
 
         if (eflag_either) {

From 515b4d196e412b59a88bd3d3451c68c714b48054 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Sat, 4 Jun 2022 14:39:22 +0100
Subject: [PATCH 059/443] fixed nan issue in segment-segment friction

---
 src/MESONT/pair_mesocnt_viscous.cpp | 58 ++++++++++++++++++++++++-----
 1 file changed, 48 insertions(+), 10 deletions(-)

diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 952f6352cf..d12e1e6e2f 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -178,10 +178,10 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
             if (param[1] > MY_PI) param[1] -= MY_PI;
             else param[1] += MY_PI;
 
-            double temp = -param[5];
+            double eta2 = -param[5];
             param[5] = -param[4];
-            param[4] = temp;
-            param[6] = temp;
+            param[4] = eta2;
+            param[6] = eta2;
 
             negate3(m);
           
@@ -195,7 +195,11 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           if (evdwl > 1.0e1) {
             printf("high energy detected in first contribution (%f eV)\n", evdwl);
             printf("segment1: %d %d\n", atom->tag[i1], atom->tag[i2]);
+            printf("%f %f %f\n", r1[0], r1[1], r1[2]);
+            printf("%f %f %f\n", r2[0], r2[1], r2[2]);
             printf("segment2: %d %d\n", atom->tag[jj1], atom->tag[jj2]);
+            printf("%f %f %f\n", q1[0], q1[1], q1[2]);
+            printf("%f %f %f\n", q2[0], q2[1], q2[2]);
             printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
           }
 
@@ -241,7 +245,11 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           if (!(nan0 || nan1 || nan2 || nan3)) {
             printf("nan in segment-segment 1\n");
             printf("segment 1: %d %d\n", atom->tag[i1], atom->tag[i2]);
+            printf("%f %f %f\n", r1[0], r1[1], r1[2]);
+            printf("%f %f %f\n", r2[0], r2[1], r2[2]);
             printf("segment 2: %d %d\n", atom->tag[jj1], atom->tag[jj2]);
+            printf("%f %f %f\n", q1[0], q1[1], q1[2]);
+            printf("%f %f %f\n", q2[0], q2[1], q2[2]);
             printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
           }
           
@@ -267,7 +275,11 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           if (evdwl > 1.0e1) {
             printf("high energy detected in second contribution (%f eV)\n", evdwl);
             printf("segment1: %d %d\n", atom->tag[i1], atom->tag[i2]);
+            printf("%f %f %f\n", r1[0], r1[1], r1[2]);
+            printf("%f %f %f\n", r2[0], r2[1], r2[2]);
             printf("segment2: %d %d\n", atom->tag[jj1], atom->tag[jj2]);
+            printf("%f %f %f\n", q1[0], q1[1], q1[2]);
+            printf("%f %f %f\n", q2[0], q2[1], q2[2]);
             printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
           }
         
@@ -316,7 +328,11 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           if (!(nan0 || nan1 || nan2 || nan3)) {
             printf("nan in segment-segment 2\n");
             printf("segment 1: %d %d\n", atom->tag[i1], atom->tag[i2]);
+            printf("%f %f %f\n", r1[0], r1[1], r1[2]);
+            printf("%f %f %f\n", r2[0], r2[1], r2[2]);
             printf("segment 2: %d %d\n", atom->tag[jj1], atom->tag[jj2]);
+            printf("%f %f %f\n", q1[0], q1[1], q1[2]);
+            printf("%f %f %f\n", q2[0], q2[1], q2[2]);
             printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
           }
 
@@ -337,6 +353,12 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
         if (sumw == 0.0) continue;
         sumw_inv = 1.0 / sumw;
+              
+        // mean chain velocity and relative velocity
+
+        add3(vp1, vp2, vp);
+        scale3(0.5*sumw_inv, vp);
+        sub3(vp, vr, vrel);
 
         // friction forces
 
@@ -346,8 +368,13 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           fvisc_tot = b2 / vtot - a2;
           if (fvisc_tot < 0.0) zero3(fvisc);
           else scale3(0.25 * (1 - s(sumw)) * fvisc_tot, vrel, fvisc);
+          if (std::isnan(fvisc_tot)) {
+            printf("nan in segment-segment friction\n");
+            printf("fvisc: %f %f %f\n", fvisc[0], fvisc[1], fvisc[2]);
+            printf("vrel: %f %f %f\n", vrel[0], vrel[1], vrel[2]);
+          }
         }
-
+          
         // add friction forces to current segment
 
         add3(fvisc, f[i1], f[i1]);
@@ -519,11 +546,12 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
         if (evdwl > 1.0e1) {
           printf("high energy detected in segment-chain interaction (%f eV)\n", evdwl);
-          printf("segment1: %d %d\n", atom->tag[i1], atom->tag[i2]);
-          printf("chain: ");
+          printf("segment: %d %d\n", atom->tag[i1], atom->tag[i2]);
+          printf("%f %f %f\n", r1[0], r1[1], r1[2]);
+          printf("%f %f %f\n", r2[0], r2[1], r2[2]);
+          printf("chain: \n");
           for (k = 0; k < clen; k++)
-            printf("%d ", atom->tag[chain[j][k]]);
-          printf("\n");
+            printf("%d %f %f %f\n", atom->tag[chain[j][k]], x[chain[j][k]][0], x[chain[j][k]][1], x[chain[j][k]][2]);
           printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
         }
 
@@ -549,8 +577,13 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           fvisc_tot = b2 / vtot - a2;
           if (fvisc_tot < 0.0) zero3(fvisc);
           else scale3(0.25 * (1 - s(sumw)) * fvisc_tot, vrel, fvisc);
+          if (std::isnan(fvisc_tot)) {
+            printf("nan in segment-chain friction\n");
+            printf("fvisc: %f %f %f\n", fvisc[0], fvisc[1], fvisc[2]);
+            printf("vrel: %f %f %f\n", vrel[0], vrel[1], vrel[2]);
+          }
         }
-
+        
         add3(fvisc, f[i1], f[i1]);
         add3(fvisc, f[i2], f[i2]);
 
@@ -667,7 +700,12 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
         if (!(nan0 || nan1 || nan2 || nan3)) {
           printf("nan in segment-chain\n");
-          printf("tags: %d %d\n", atom->tag[i1], atom->tag[i2]);
+          printf("segment: %d %d\n", atom->tag[i1], atom->tag[i2]);
+          printf("%f %f %f\n", r1[0], r1[1], r1[2]);
+          printf("%f %f %f\n", r2[0], r2[1], r2[2]);
+          printf("chain: \n");
+          for (k = 0; k < clen; k++)
+            printf("%d %f %f %f\n", atom->tag[chain[j][k]], x[chain[j][k]][0], x[chain[j][k]][1], x[chain[j][k]][2]);
           printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
         }
 

From c3d57760feaf189a821576ff574a783c8eda7dc3 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Sat, 4 Jun 2022 20:35:06 +0100
Subject: [PATCH 060/443] fixed zero-size memory allocation for empty chainlist

---
 src/MESONT/pair_mesocnt.cpp | 43 +++++++++++++++++++++++++++++++++----
 1 file changed, 39 insertions(+), 4 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 918dc9e088..4e5d06e732 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -783,6 +783,11 @@ void PairMesoCNT::bond_neigh()
     }
   }
 
+  if (comm->me == 379) {
+    printf("rank %d created special_local\n", comm->me);
+    fflush(stdout);
+  }
+
   int *numneigh = list->numneigh;
   int *numneigh_max;
   memory->create(numneigh_max, nbondlist, "pair:numneigh_max");
@@ -817,6 +822,11 @@ void PairMesoCNT::bond_neigh()
     int i2 = bondlist[i][1];
     neigh_common(i1, i2, reduced_nlist[i], reduced_neighlist[i]);
   }
+  
+  if (comm->me == 379) {
+    printf("rank %d created common neighbor list\n", comm->me);
+    fflush(stdout);
+  }
 
   // resize chain arrays
 
@@ -836,12 +846,16 @@ void PairMesoCNT::bond_neigh()
 
   bool empty_neigh = true;
   for (int i = 0; i < nbondlist; i++) {
+    
+    if (comm->me == 379) {
+      printf("rank %d, splitting chains for bond %d (%d %d)\n", comm->me, i, atom->tag[bondlist[i][0]], atom->tag[bondlist[i][1]]);
+      printf("reduced_nlist: %d\n", reduced_nlist[i]);
+      fflush(stdout);
+    }
 
     numchainlist[i] = 0;
     if (reduced_nlist[i] == 0) continue;
 
-    empty_neigh = false;
-
     // map local ids to reduced neighbor list ids
     
     std::unordered_map<int, int> reduced_map;
@@ -849,6 +863,11 @@ void PairMesoCNT::bond_neigh()
       reduced_map[reduced_neighlist[i][j]] = j;
       chainid[i][j] = -1;
     }
+    
+    if (comm->me == 379) {
+      printf("reduced map created\n");
+      fflush(stdout);
+    }
 
     // assign chain ids and positions
 
@@ -906,8 +925,14 @@ void PairMesoCNT::bond_neigh()
       numchainlist[i]++;
     }
     numchainlist[i]--;
+    if (numchainlist[i]) empty_neigh = false;
   }
-  
+ 
+  if (comm->me == 379) {
+    printf("rank %d split chains\n", comm->me);
+    fflush(stdout);
+  }
+
   memory->destroy(special_local);
 
   // count neighbor chain lengths per bond
@@ -944,7 +969,12 @@ void PairMesoCNT::bond_neigh()
       if (clen > nchain_max) nchain_max = clen;
     }
   }
- 
+  
+  if (comm->me == 379) {
+    printf("rank %d counted neighbor chain lengths\n", comm->me);
+    fflush(stdout);
+  }
+
   // create connected neighbor chains and check for ends
   // MEMORY: prevent zero-size array creation for chainlist
 
@@ -986,6 +1016,11 @@ void PairMesoCNT::bond_neigh()
       else endlist[i][j] = 0;
     }
   }
+  
+  if (comm->me == 379) {
+    printf("rank %d created chain and end list\n", comm->me);
+    fflush(stdout);
+  }
 
   // destroy remaining temporary arrays for chain creation
 

From 786ca53e84f7e964b56d8e05fbb870866fa21fdb Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Sun, 5 Jun 2022 13:29:33 +0100
Subject: [PATCH 061/443] added lots of debug messages

---
 src/MESONT/pair_mesocnt_viscous.cpp | 122 +++++++++++++++++++++++++++-
 1 file changed, 121 insertions(+), 1 deletion(-)

diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index d12e1e6e2f..04e162fc31 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -170,9 +170,12 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           
           // do flip if necessary
 
+          bool flip;
           if (dsq1 < dsq2) {
             jj1 = j1;
             jj2 = j2;
+
+            flip = false;
           }
           else {
             if (param[1] > MY_PI) param[1] -= MY_PI;
@@ -187,11 +190,13 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           
             jj1 = j2;
             jj2 = j1;
+
+            flip = true;
           }
 
           // first force contribution
 
-          fsemi(param, evdwl, fend, flocal);          
+          fsemi(param, evdwl, fend, flocal);      
           if (evdwl > 1.0e1) {
             printf("high energy detected in first contribution (%f eV)\n", evdwl);
             printf("segment1: %d %d\n", atom->tag[i1], atom->tag[i2]);
@@ -236,7 +241,66 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           scaleadd3(0.5, fglobal[2], f[jj1], f[jj1]);
           scaleadd3(0.5, fglobal[3], f[jj2], f[jj2]);
           scaleadd3(0.5 * fend, m, f[jj1], f[jj1]);
+
+          double fnum[4][3];
+          double rnum[4][3], rcopy[4][3];
+          double mtemp[3];
           
+          q1 = x[jj1];
+          q2 = x[jj2];
+
+          copy3(r1, rnum[0]);
+          copy3(r2, rnum[1]);
+          copy3(q1, rnum[2]);
+          copy3(q2, rnum[3]);
+          
+          copy3(r1, rcopy[0]);
+          copy3(r2, rcopy[1]);
+          copy3(q1, rcopy[2]);
+          copy3(q2, rcopy[3]);
+          
+          if (flip) {
+            printf("flipped param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
+            printf("flipped p %f %f %f\n", p[0], p[1], p[2]);
+            printf("flipped m %f %f %f\n", m[0], m[1], m[2]);
+            printf("flipped basis 1 %f %f %f\n", basis[0][0], basis[0][1], basis[0][2]);
+            printf("flipped basis 2 %f %f %f\n", basis[1][0], basis[1][1], basis[1][2]);
+            printf("flipped basis 3 %f %f %f\n\n", basis[2][0], basis[2][1], basis[2][2]);
+            
+            geometry(r1, r2, q1, q2, q1, p, m, param, basis);
+            printf("true param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
+            printf("true p %f %f %f\n", p[0], p[1], p[2]);
+            printf("true m %f %f %f\n", m[0], m[1], m[2]);
+            printf("true basis 1 %f %f %f\n", basis[0][0], basis[0][1], basis[0][2]);
+            printf("true basis 2 %f %f %f\n", basis[1][0], basis[1][1], basis[1][2]);
+            printf("true basis 3 %f %f %f\n\n", basis[2][0], basis[2][1], basis[2][2]);
+          }
+
+          double dx = 1.0e-8;
+          printf("First contribution:\n");
+          for (int k1 = 0; k1 < 4; k1++) {
+            for (int k2 = 0; k2 < 3; k2++) {
+              double ehi, elo;
+              rnum[k1][k2] = rcopy[k1][k2] + dx;
+              geometry(rnum[0], rnum[1], rnum[2], rnum[3], rnum[2], p, mtemp, param, basis);
+              fsemi(param, ehi, fend, flocal);
+              rnum[k1][k2] = rcopy[k1][k2] - dx;
+              geometry(rnum[0], rnum[1], rnum[2], rnum[3], rnum[2], p, mtemp, param, basis);
+              fsemi(param, elo, fend, flocal);
+              
+              fnum[k1][k2] = 0.5 * (elo - ehi) / dx;
+            }
+            if (k1 == 2)
+              printf("fglobal %d: %f %f %f\n", k1, fglobal[k1][0]+fend*m[0], fglobal[k1][1]+fend*m[1], fglobal[k1][2]+fend*m[2]);
+            else
+              printf("fglobal %d: %f %f %f\n", k1, fglobal[k1][0], fglobal[k1][1], fglobal[k1][2]);
+            printf("fnum %d: %f %f %f\n", k1, fnum[k1][0], fnum[k1][1], fnum[k1][2]);
+          }
+          if (flip)
+            printf("flip: true\n\n");
+          else
+            printf("flip: false\n\n");
+
           bool nan0 = fglobal[0][0] == fglobal[0][0];
           bool nan1 = fglobal[1][0] == fglobal[1][0];
           bool nan2 = fglobal[2][0] == fglobal[2][0];
@@ -319,6 +383,62 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           scaleadd3(0.5, fglobal[3], f[jj1], f[jj1]);
           sub3(f[jj2], fglobal[3], f[jj2]);
           scaleadd3(-0.5 * fend, m, f[jj2], f[jj2]);
+
+          double pnum1[3], pnum2[3];
+          
+          copy3(r1, rnum[0]);
+          copy3(r2, rnum[1]);
+          copy3(q1, rnum[2]);
+          copy3(q2, rnum[3]);
+          
+          copy3(r1, rcopy[0]);
+          copy3(r2, rcopy[1]);
+          copy3(q1, rcopy[2]);
+          copy3(q2, rcopy[3]);
+          
+          double ftemp[4][3];
+          copy3(fglobal[0], ftemp[0]);
+          copy3(fglobal[1], ftemp[1]);
+          copy3(fglobal[2], ftemp[3]);
+          copy3(fglobal[3], ftemp[2]);
+          negate3(ftemp[2]);
+          scaleadd3(2, fglobal[3], ftemp[3], ftemp[3]);
+          scaleadd3(fend, m, ftemp[3], ftemp[3]);
+
+          printf("Second contribution:\n");
+          for (int k1 = 0; k1 < 4; k1++) {
+            for (int k2 = 0; k2 < 3; k2++) {
+              double ehi, elo;
+              rnum[k1][k2] = rcopy[k1][k2] + dx;
+              
+              pnum1[0] = rnum[3][0];
+              pnum1[1] = rnum[3][1];
+              pnum1[2] = rnum[3][2];
+              pnum2[0] = 2*rnum[3][0] - rnum[2][0];
+              pnum2[1] = 2*rnum[3][1] - rnum[2][1];
+              pnum2[2] = 2*rnum[3][2] - rnum[2][2];
+              geometry(rnum[0], rnum[1], pnum1, pnum2, pnum1, p, mtemp, param, basis);
+              fsemi(param, ehi, fend, flocal);
+
+              rnum[k1][k2] = rcopy[k1][k2] - dx;
+              pnum1[0] = rnum[3][0];
+              pnum1[1] = rnum[3][1];
+              pnum1[2] = rnum[3][2];
+              pnum2[0] = 2*rnum[3][0] - rnum[2][0];
+              pnum2[1] = 2*rnum[3][1] - rnum[2][1];
+              pnum2[2] = 2*rnum[3][2] - rnum[2][2];
+              geometry(rnum[0], rnum[1], pnum1, pnum2, pnum1, p, mtemp, param, basis);
+              fsemi(param, elo, fend, flocal);
+              
+              fnum[k1][k2] = 0.5 * (elo - ehi) / dx;
+            }
+            printf("fglobal %d: %f %f %f\n", k1, ftemp[k1][0], ftemp[k1][1], ftemp[k1][2]);
+            printf("fnum %d: %f %f %f\n", k1, fnum[k1][0], fnum[k1][1], fnum[k1][2]);
+          }
+          if (flip)
+            printf("flip: true\n\n");
+          else
+            printf("flip: false\n\n");
           
           nan0 = fglobal[0][0] == fglobal[0][0];
           nan1 = fglobal[1][0] == fglobal[1][0];

From 322bf1ef477e928a49796eacdfe686e897a3a4c1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 9 Jun 2022 22:34:35 -0400
Subject: [PATCH 062/443] compute energy due to restraint forces during
 minimization. output stats.

---
 doc/src/fix_shake.rst   | 31 ++++++++++++++---------
 src/RIGID/fix_shake.cpp | 54 ++++++++++++++++++++++++++---------------
 src/RIGID/fix_shake.h   |  3 +++
 3 files changed, 57 insertions(+), 31 deletions(-)

diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst
index d723f28fc0..137cb1aedb 100644
--- a/doc/src/fix_shake.rst
+++ b/doc/src/fix_shake.rst
@@ -58,7 +58,9 @@ Description
 
 Apply bond and angle constraints to specified bonds and angles in the
 simulation by either the SHAKE or RATTLE algorithms.  This typically
-enables a longer timestep.
+enables a longer timestep.  This SHAKE or RATTLE algorithms can *only*
+be applied during molecular dynamics runs.  When this fix is used during
+a minimization, the constraints are replaced by strong harmonic restraints.
 
 **SHAKE vs RATTLE:**
 
@@ -166,10 +168,13 @@ See the :doc:`molecule <molecule>` command for details.  The only
 settings required to be in this file (by this command) are the SHAKE
 info of atoms in the molecule.
 
-The *kbond* keyword allows to set the restraint force constant when
-fix shake or fix rattle are used during minimization. In that case
-the constraint algorithms are **not** applied and restraint
-forces are used instead to help maintaining the geometries.
+The *kbond* keyword allows to set the restraint force constant when fix
+shake or fix rattle are used during minimization. In that case the
+constraint algorithms are *not* applied and restraint forces are used
+instead to help maintaining the geometries.  How well the geometries
+are maintained and how quickly a minimization will converge depends on
+the magnitude of the force constant (kbond).  If it is chosen too large
+the minimization may converge slowly.  The default is 1.0e6*k_B.
 
 ----------
 
@@ -202,6 +207,9 @@ Restart, fix_modify, output, run start/stop, minimize info
 No information about these fixes is written to :doc:`binary restart
 files <restart>`.
 
+When used during minimization, the SHAKE or RATTLE algorithms are **not**
+applied.  Strong restraint forces are applied instead.
+
 The :doc:`fix_modify <fix_modify>` *virial* option is supported by
 these fixes to add the contribution due to the added forces on atoms
 to both the global pressure and per-atom stress of the system via the
@@ -209,14 +217,15 @@ to both the global pressure and per-atom stress of the system via the
 stress/atom <compute_stress_atom>` commands.  The former can be
 accessed by :doc:`thermodynamic output <thermo_style>`.  The default
 setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
+During minimization, the virial contribution is *NOT* available.
 
-No global or per-atom quantities are stored by these fixes for access
-by various :doc:`output commands <Howto_output>`.  No parameter of
-these fixes can be used with the *start/stop* keywords of the
+No global or per-atom quantities are stored by these fixes for access by
+various :doc:`output commands <Howto_output>` during a run.  During
+minimization, this fix computes a global scalar which is the energy of
+the restraint forces applied insteat of the constraints.  No parameter
+of these fixes can be used with the *start/stop* keywords of the
 :doc:`run <run>` command.
 
-When used during minimization, the SHAKE or RATTLE algorithms are **not**
-applied.  Strong restraint forces are applied instead.
 
 Restrictions
 """"""""""""
@@ -249,7 +258,7 @@ Related commands
 Default
 """""""
 
-kbond = 1.0e6
+kbond = 1.0e9*k_B
 
 ----------
 
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 41d8c1599c..99836483dd 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -52,16 +52,17 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   loop_respa(nullptr), step_respa(nullptr), x(nullptr), v(nullptr), f(nullptr), ftmp(nullptr),
   vtmp(nullptr), mass(nullptr), rmass(nullptr), type(nullptr), shake_flag(nullptr),
   shake_atom(nullptr), shake_type(nullptr), xshake(nullptr), nshake(nullptr), list(nullptr),
-  b_count(nullptr), b_count_all(nullptr), b_atom(nullptr), b_atom_all(nullptr), b_ave(nullptr), b_max(nullptr),
-  b_min(nullptr), b_ave_all(nullptr), b_max_all(nullptr), b_min_all(nullptr), a_count(nullptr),
-  a_count_all(nullptr), a_ave(nullptr), a_max(nullptr), a_min(nullptr), a_ave_all(nullptr),
-  a_max_all(nullptr), a_min_all(nullptr), atommols(nullptr), onemols(nullptr)
+  b_count(nullptr), b_count_all(nullptr), b_atom(nullptr), b_atom_all(nullptr), b_ave(nullptr),
+  b_max(nullptr), b_min(nullptr), b_ave_all(nullptr), b_max_all(nullptr), b_min_all(nullptr),
+  a_count(nullptr), a_count_all(nullptr), a_ave(nullptr), a_max(nullptr), a_min(nullptr),
+  a_ave_all(nullptr), a_max_all(nullptr), a_min_all(nullptr), atommols(nullptr), onemols(nullptr)
 {
   energy_global_flag = energy_peratom_flag = 1;
   virial_global_flag = virial_peratom_flag = 1;
   thermo_energy = thermo_virial = 1;
   create_attribute = 1;
   dof_flag = 1;
+  scalar_flag = 1;
   stores_ids = 1;
   centroidstressflag = CENTROID_AVAIL;
   next_output = -1;
@@ -162,7 +163,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   // parse optional args
 
   onemols = nullptr;
-  kbond = 1.0e6;
+  kbond = 1.0e6*force->boltz;
 
   int iarg = next;
   while (iarg < narg) {
@@ -328,6 +329,7 @@ int FixShake::setmask()
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
+  mask |= POST_RUN;
   return mask;
 }
 
@@ -351,8 +353,8 @@ void FixShake::init()
   // that should contribute to potential energy
 
   if ((comm->me == 0) && (update->whichflag == 2))
-    error->warning(FLERR,"Using fix {} with minimization. Substituting constraints with "
-                   "restraint forces using k={:.4g}", style, kbond);
+    error->warning(FLERR,"Using fix {} with minimization.\n  Substituting constraints with "
+                   "harmonic restraint forces using kbond={:.4g}", style, kbond);
 
   // error if a fix changing the box comes before shake fix
   bool boxflag = false;
@@ -590,6 +592,7 @@ void FixShake::post_force(int vflag)
   // virial setup
 
   v_init(vflag);
+  ebond = 0.0;
 
   // loop over clusters to add constraint forces
 
@@ -669,13 +672,12 @@ void FixShake::min_post_force(int vflag)
       next_output = (ntimestep/output_every)*output_every + output_every;
   } else next_output = -1;
 
-  v_init(vflag);
-
   x = atom->x;
   f = atom->f;
   nlocal = atom->nlocal;
+  ebond = 0.0;
 
-  // loop over clusters to add strong restraint forces
+  // loop over shake clusters to add restraint forces
 
   for (int i = 0; i < nlist; i++) {
     int m = list[i];
@@ -2506,7 +2508,6 @@ void FixShake::shake3angle(int m)
 
 void FixShake::bond_force(tagint id1, tagint id2, double length)
 {
-
   int i1 = atom->map(id1);
   int i2 = atom->map(id2);
 
@@ -2525,25 +2526,18 @@ void FixShake::bond_force(tagint id1, tagint id2, double length)
   const double dr = r - length;
   const double rk = kbond * dr;
   const double fbond = (r > 0.0) ? -2.0 * rk / r : 0.0;
-  double v[6];
-  v[0] = 0.5 * delx * delx * fbond;
-  v[1] = 0.5 * dely * dely * fbond;
-  v[2] = 0.5 * delz * delz * fbond;
-  v[3] = 0.5 * delx * dely * fbond;
-  v[4] = 0.5 * delx * delz * fbond;
-  v[5] = 0.5 * dely * delz * fbond;
 
   if (i1 < nlocal) {
     f[i1][0] += delx * fbond;
     f[i1][1] += dely * fbond;
     f[i1][2] += delz * fbond;
-    if (evflag) v_tally(i1, v);
+    ebond += 0.5*rk*dr;
   }
   if (i2 < nlocal) {
     f[i2][0] -= delx * fbond;
     f[i2][1] -= dely * fbond;
     f[i2][2] -= delz * fbond;
-    if (evflag) v_tally(i2, v);
+    ebond += 0.5*rk*dr;
   }
 }
 
@@ -3102,6 +3096,26 @@ void *FixShake::extract(const char *str, int &dim)
   return nullptr;
 }
 
+/* ----------------------------------------------------------------------
+   energy due to restraint forces
+------------------------------------------------------------------------- */
+
+double FixShake::compute_scalar()
+{
+  double all;
+  MPI_Allreduce(&ebond, &all, 1, MPI_DOUBLE, MPI_SUM, world);
+  return all;
+}
+
+/*  ----------------------------------------------------------------------
+   print shake stats at the end of a minimization
+------------------------------------------------------------------------- */
+void FixShake::post_run()
+{
+  if ((update->whichflag == 2) && (output_every > 0)) stats();
+}
+
+
 /* ----------------------------------------------------------------------
    add coordinate constraining forces
    this method is called at the end of a timestep
diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h
index a0f743d7d2..d6f9a8f5d6 100644
--- a/src/RIGID/fix_shake.h
+++ b/src/RIGID/fix_shake.h
@@ -39,6 +39,7 @@ class FixShake : public Fix {
   void post_force(int) override;
   void post_force_respa(int, int, int) override;
   void min_post_force(int) override;
+  void post_run() override;
 
   double memory_usage() override;
   void grow_arrays(int) override;
@@ -59,6 +60,7 @@ class FixShake : public Fix {
   int dof(int) override;
   void reset_dt() override;
   void *extract(const char *, int &) override;
+  double compute_scalar() override;
 
  protected:
   int vflag_post_force;    // store the vflag of last post_force call
@@ -78,6 +80,7 @@ class FixShake : public Fix {
   int molecular;                             // copy of atom->molecular
   double *bond_distance, *angle_distance;    // constraint distances
   double kbond;                              // force constant for restraint
+  double ebond;                              // energy of bond restraints
 
   class FixRespa *fix_respa;    // rRESPA fix needed by SHAKE
   int nlevels_respa;            // copies of needed rRESPA variables

From 1ee35bea6117c0df955326d4857a7a4475ff696e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 10 Jun 2022 01:41:14 -0400
Subject: [PATCH 063/443] fix shake stats (again)

---
 src/RIGID/fix_shake.cpp | 60 ++++++++++++++++++++---------------------
 src/RIGID/fix_shake.h   |  3 +--
 2 files changed, 30 insertions(+), 33 deletions(-)

diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 99836483dd..c284d99011 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -52,10 +52,10 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   loop_respa(nullptr), step_respa(nullptr), x(nullptr), v(nullptr), f(nullptr), ftmp(nullptr),
   vtmp(nullptr), mass(nullptr), rmass(nullptr), type(nullptr), shake_flag(nullptr),
   shake_atom(nullptr), shake_type(nullptr), xshake(nullptr), nshake(nullptr), list(nullptr),
-  b_count(nullptr), b_count_all(nullptr), b_atom(nullptr), b_atom_all(nullptr), b_ave(nullptr),
-  b_max(nullptr), b_min(nullptr), b_ave_all(nullptr), b_max_all(nullptr), b_min_all(nullptr),
-  a_count(nullptr), a_count_all(nullptr), a_ave(nullptr), a_max(nullptr), a_min(nullptr),
-  a_ave_all(nullptr), a_max_all(nullptr), a_min_all(nullptr), atommols(nullptr), onemols(nullptr)
+  b_count(nullptr), b_count_all(nullptr), b_ave(nullptr), b_max(nullptr), b_min(nullptr),
+  b_ave_all(nullptr), b_max_all(nullptr), b_min_all(nullptr), a_count(nullptr),
+  a_count_all(nullptr), a_ave(nullptr), a_max(nullptr), a_min(nullptr), a_ave_all(nullptr),
+  a_max_all(nullptr), a_min_all(nullptr), atommols(nullptr), onemols(nullptr)
 {
   energy_global_flag = energy_peratom_flag = 1;
   virial_global_flag = virial_peratom_flag = 1;
@@ -204,8 +204,6 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
     int nb = atom->nbondtypes + 1;
     b_count = new int[nb];
     b_count_all = new int[nb];
-    b_atom = new int[nb];
-    b_atom_all = new int[nb];
     b_ave = new double[nb];
     b_ave_all = new double[nb];
     b_max = new double[nb];
@@ -298,8 +296,6 @@ FixShake::~FixShake()
   if (output_every) {
     delete[] b_count;
     delete[] b_count_all;
-    delete[] b_atom;
-    delete[] b_atom_all;
     delete[] b_ave;
     delete[] b_ave_all;
     delete[] b_max;
@@ -2547,7 +2543,6 @@ void FixShake::bond_force(tagint id1, tagint id2, double length)
 
 void FixShake::stats()
 {
-  int i,j,m,n,iatom,jatom,katom;
   double delx,dely,delz;
   double r,r1,r2,r3,angle;
 
@@ -2556,13 +2551,12 @@ void FixShake::stats()
   int nb = atom->nbondtypes + 1;
   int na = atom->nangletypes + 1;
 
-  for (i = 0; i < nb; i++) {
+  for (int i = 0; i < nb; i++) {
     b_count[i] = 0;
     b_ave[i] = b_max[i] = 0.0;
     b_min[i] = BIG;
-    b_atom[i] = -1;
   }
-  for (i = 0; i < na; i++) {
+  for (int i = 0; i < na; i++) {
     a_count[i] = 0;
     a_ave[i] = a_max[i] = 0.0;
     a_min[i] = BIG;
@@ -2574,25 +2568,26 @@ void FixShake::stats()
   double **x = atom->x;
   int nlocal = atom->nlocal;
 
-  for (i = 0; i < nlocal; i++) {
-    if (shake_flag[i] == 0) continue;
+  for (int ii = 0; ii < nlist; ++ii) {
+    int i = list[ii];
+    int n = shake_flag[i];
+    if (n == 0) continue;
 
     // bond stats
 
-    n = shake_flag[i];
     if (n == 1) n = 3;
-    iatom = atom->map(shake_atom[i][0]);
-    for (j = 1; j < n; j++) {
-      jatom = atom->map(shake_atom[i][j]);
+    int iatom = atom->map(shake_atom[i][0]);
+    for (int j = 1; j < n; j++) {
+      int jatom = atom->map(shake_atom[i][j]);
+      if (jatom >= nlocal) continue;
       delx = x[iatom][0] - x[jatom][0];
       dely = x[iatom][1] - x[jatom][1];
       delz = x[iatom][2] - x[jatom][2];
       domain->minimum_image(delx,dely,delz);
-      r = sqrt(delx*delx + dely*dely + delz*delz);
 
-      m = shake_type[i][j-1];
+      r = sqrt(delx*delx + dely*dely + delz*delz);
+      int m = shake_type[i][j-1];
       b_count[m]++;
-      b_atom[m] = n;
       b_ave[m] += r;
       b_max[m] = MAX(b_max[m],r);
       b_min[m] = MIN(b_min[m],r);
@@ -2601,9 +2596,13 @@ void FixShake::stats()
     // angle stats
 
     if (shake_flag[i] == 1) {
-      iatom = atom->map(shake_atom[i][0]);
-      jatom = atom->map(shake_atom[i][1]);
-      katom = atom->map(shake_atom[i][2]);
+      int iatom = atom->map(shake_atom[i][0]);
+      int jatom = atom->map(shake_atom[i][1]);
+      int katom = atom->map(shake_atom[i][2]);
+      int n = 0;
+      if (iatom < nlocal) ++n;
+      if (jatom < nlocal) ++n;
+      if (katom < nlocal) ++n;
 
       delx = x[iatom][0] - x[jatom][0];
       dely = x[iatom][1] - x[jatom][1];
@@ -2625,9 +2624,9 @@ void FixShake::stats()
 
       angle = acos((r1*r1 + r2*r2 - r3*r3) / (2.0*r1*r2));
       angle *= 180.0/MY_PI;
-      m = shake_type[i][2];
-      a_count[m]++;
-      a_ave[m] += angle;
+      int m = shake_type[i][2];
+      a_count[m] += n;
+      a_ave[m] += n*angle;
       a_max[m] = MAX(a_max[m],angle);
       a_min[m] = MIN(a_min[m],angle);
     }
@@ -2636,7 +2635,6 @@ void FixShake::stats()
   // sum across all procs
 
   MPI_Allreduce(b_count,b_count_all,nb,MPI_INT,MPI_SUM,world);
-  MPI_Allreduce(b_atom,b_atom_all,nb,MPI_INT,MPI_MAX,world);
   MPI_Allreduce(b_ave,b_ave_all,nb,MPI_DOUBLE,MPI_SUM,world);
   MPI_Allreduce(b_max,b_max_all,nb,MPI_DOUBLE,MPI_MAX,world);
   MPI_Allreduce(b_min,b_min_all,nb,MPI_DOUBLE,MPI_MIN,world);
@@ -2652,13 +2650,13 @@ void FixShake::stats()
     const int width = log10((MAX(MAX(1,nb),na)))+2;
     auto mesg = fmt::format("{} stats (type/ave/delta/count) on step {}\n",
                             utils::uppercase(style), update->ntimestep);
-    for (i = 1; i < nb; i++) {
+    for (int i = 1; i < nb; i++) {
       const auto bcnt = b_count_all[i];
       if (bcnt)
         mesg += fmt::format("Bond:  {:>{}d}   {:<9.6} {:<11.6} {:>8d}\n",i,width,
-                            b_ave_all[i]/bcnt,b_max_all[i]-b_min_all[i],bcnt/b_atom_all[i]);
+                            b_ave_all[i]/bcnt,b_max_all[i]-b_min_all[i],bcnt);
     }
-    for (i = 1; i < na; i++) {
+    for (int i = 1; i < na; i++) {
       const auto acnt = a_count_all[i];
       if (acnt)
         mesg += fmt::format("Angle: {:>{}d}   {:<9.6} {:<11.6} {:>8d}\n",i,width,
diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h
index d6f9a8f5d6..820d68ebe7 100644
--- a/src/RIGID/fix_shake.h
+++ b/src/RIGID/fix_shake.h
@@ -113,8 +113,7 @@ class FixShake : public Fix {
   int nlist, maxlist;    // size and max-size of list
 
   // stat quantities
-  int *b_count, *b_count_all, *b_atom,
-      *b_atom_all;                              // counts for each bond type, atoms in bond cluster
+  int *b_count, *b_count_all;                   // counts for each bond type, atoms in bond cluster
   double *b_ave, *b_max, *b_min;                // ave/max/min dist for each bond type
   double *b_ave_all, *b_max_all, *b_min_all;    // MPI summing arrays
   int *a_count, *a_count_all;                   // ditto for angle types

From c4a76103667823d30ce4ce1b4d89ff90889270a0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 10 Jun 2022 11:07:50 -0400
Subject: [PATCH 064/443] update docs and include suggestions

---
 doc/src/fix_shake.rst                       | 56 ++++++++++++---------
 doc/utils/sphinx-config/false_positives.txt |  1 +
 2 files changed, 33 insertions(+), 24 deletions(-)

diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst
index 137cb1aedb..4ba2eb7f4d 100644
--- a/doc/src/fix_shake.rst
+++ b/doc/src/fix_shake.rst
@@ -168,13 +168,17 @@ See the :doc:`molecule <molecule>` command for details.  The only
 settings required to be in this file (by this command) are the SHAKE
 info of atoms in the molecule.
 
-The *kbond* keyword allows to set the restraint force constant when fix
-shake or fix rattle are used during minimization. In that case the
-constraint algorithms are *not* applied and restraint forces are used
-instead to help maintaining the geometries.  How well the geometries
-are maintained and how quickly a minimization will converge depends on
-the magnitude of the force constant (kbond).  If it is chosen too large
-the minimization may converge slowly.  The default is 1.0e6*k_B.
+The *kbond* keyword sets the restraint force constant when fix shake or
+fix rattle are used during minimization.  In that case the constraint
+algorithms are *not* applied and restraint forces are used instead to
+maintain the geometries similar to the constraints.  How well the
+geometries are maintained and how quickly a minimization converges,
+depends on the force constant *kbond*: larger values will reduce the
+deviation from the desired geometry, but can also lead to slower
+convergence of the minimization or lead to instabilities depending on
+the minimization algorithm requiring to reduce the value of
+:doc:`timestep <timestep>`.  The default value for *kbond* depends on
+the :doc:`units <units>` setting and is 1.0e6*k_B.
 
 ----------
 
@@ -190,7 +194,7 @@ LAMMPS closely follows (:ref:`Andersen (1983) <Andersen3>`).
 
 .. note::
 
-   The fix rattle command modifies forces and velocities and thus
+   The *fix rattle* command modifies forces and velocities and thus
    should be defined after all other integration fixes in your input
    script.  If you define other fixes that modify velocities or forces
    after fix rattle operates, then fix rattle will not take them into
@@ -207,24 +211,28 @@ Restart, fix_modify, output, run start/stop, minimize info
 No information about these fixes is written to :doc:`binary restart
 files <restart>`.
 
-When used during minimization, the SHAKE or RATTLE algorithms are **not**
-applied.  Strong restraint forces are applied instead.
+Fix *shake* and *rattle* behave differently during minimization and
+during a molecular dynamics run.
 
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by
-these fixes to add the contribution due to the added forces on atoms
-to both the global pressure and per-atom stress of the system via the
-:doc:`compute pressure <compute_pressure>` and :doc:`compute
-stress/atom <compute_stress_atom>` commands.  The former can be
-accessed by :doc:`thermodynamic output <thermo_style>`.  The default
-setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
-During minimization, the virial contribution is *NOT* available.
+When used during minimization, the SHAKE or RATTLE algorithms are
+**not** applied.  The constraints are replaced by restraint forces
+instead.  The energy due to restraint forces is included in the global
+potential energy, but virial contributions from them are not included in
+the global pressure.  The restraint energy is also accessible as a
+global scalar property of the fix.
 
-No global or per-atom quantities are stored by these fixes for access by
-various :doc:`output commands <Howto_output>` during a run.  During
-minimization, this fix computes a global scalar which is the energy of
-the restraint forces applied insteat of the constraints.  No parameter
-of these fixes can be used with the *start/stop* keywords of the
-:doc:`run <run>` command.
+During molecular dynamics runs, the fixes apply the requested
+constraints.  The :doc:`fix_modify <fix_modify>` *virial* option is in
+this case supported by these fixes to add the contribution due to the
+added constraint forces on atoms to both the global pressure and
+per-atom stress of the system via the :doc:`compute pressure
+<compute_pressure>` and :doc:`compute stress/atom <compute_stress_atom>`
+commands.  The former can be accessed by :doc:`thermodynamic output
+<thermo_style>`.  The default setting for this fix is :doc:`fix_modify
+virial yes <fix_modify>`. No global or per-atom quantities are stored by
+these fixes for access by various :doc:`output commands <Howto_output>`
+during a run.  No parameter of these fixes can be used with the
+*start/stop* keywords of the :doc:`run <run>` command.
 
 
 Restrictions
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index b42cff262a..ff1d17ee07 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1609,6 +1609,7 @@ kb
 kB
 kbit
 kbits
+kbond
 kcal
 kcl
 Kd

From f05fcaf0d5f8b086a0deaf07839bd8c1686ba68e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 05:31:42 -0400
Subject: [PATCH 065/443] change energy tally during minimize

---
 src/RIGID/fix_shake.cpp | 45 ++++++++++++++++++++++++++--
 src/RIGID/fix_shake.h   |  3 ++
 src/compute_pe_atom.cpp | 66 ++++++++++++++++++++++-------------------
 3 files changed, 82 insertions(+), 32 deletions(-)

diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index c284d99011..5b2cc7a33a 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -67,6 +67,11 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   centroidstressflag = CENTROID_AVAIL;
   next_output = -1;
 
+  // to avoid uninitialized access
+  vflag_post_force = 0;
+  eflag_pre_reverse = 0;
+  ebond = 0.0;
+
   // error check
 
   molecular = atom->molecular;
@@ -324,6 +329,7 @@ int FixShake::setmask()
   mask |= PRE_NEIGHBOR;
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
+  mask |= MIN_PRE_REVERSE;
   mask |= MIN_POST_FORCE;
   mask |= POST_RUN;
   return mask;
@@ -505,6 +511,13 @@ void FixShake::min_setup(int vflag)
   min_post_force(vflag);
 }
 
+/* --------------------------------------------------------------------- */
+
+void FixShake::setup_pre_reverse(int eflag, int vflag)
+{
+  min_pre_reverse(eflag,vflag);
+}
+
 /* ----------------------------------------------------------------------
    build list of SHAKE clusters to constrain
    if one or more atoms in cluster are on this proc,
@@ -513,6 +526,7 @@ void FixShake::min_setup(int vflag)
 
 void FixShake::pre_neighbor()
 {
+  ebond = 0.0;
   int atom1,atom2,atom3,atom4;
 
   // local copies of atom quantities
@@ -653,6 +667,15 @@ void FixShake::post_force_respa(int vflag, int ilevel, int iloop)
   vflag_post_force = vflag;
 }
 
+/* ----------------------------------------------------------------------
+   store eflag so it can be used in min_post_force
+------------------------------------------------------------------------- */
+
+void FixShake::min_pre_reverse(int eflag, int /*vflag*/)
+{
+  eflag_pre_reverse = eflag;
+}
+
 /* ----------------------------------------------------------------------
    substitute shake constraints with very strong bonds
 ------------------------------------------------------------------------- */
@@ -668,6 +691,9 @@ void FixShake::min_post_force(int vflag)
       next_output = (ntimestep/output_every)*output_every + output_every;
   } else next_output = -1;
 
+  int eflag = eflag_pre_reverse;
+  ev_init(eflag, vflag);
+
   x = atom->x;
   f = atom->f;
   nlocal = atom->nlocal;
@@ -2522,18 +2548,33 @@ void FixShake::bond_force(tagint id1, tagint id2, double length)
   const double dr = r - length;
   const double rk = kbond * dr;
   const double fbond = (r > 0.0) ? -2.0 * rk / r : 0.0;
+  const double eb = rk*dr;
+  int list[2];
+  int nlist = 0;
 
   if (i1 < nlocal) {
     f[i1][0] += delx * fbond;
     f[i1][1] += dely * fbond;
     f[i1][2] += delz * fbond;
-    ebond += 0.5*rk*dr;
+    list[nlist++] = i1;
+    ebond += 0.5*eb;
   }
   if (i2 < nlocal) {
     f[i2][0] -= delx * fbond;
     f[i2][1] -= dely * fbond;
     f[i2][2] -= delz * fbond;
-    ebond += 0.5*rk*dr;
+    list[nlist++] = i2;
+    ebond += 0.5*eb;
+  }
+  if (evflag) {
+    double v[6];
+    v[0] = 0.5 * delx * delx * fbond;
+    v[1] = 0.5 * dely * dely * fbond;
+    v[2] = 0.5 * delz * delz * fbond;
+    v[3] = 0.5 * delx * dely * fbond;
+    v[4] = 0.5 * delx * delz * fbond;
+    v[5] = 0.5 * dely * delz * fbond;
+    ev_tally(nlist, list, 2.0, eb, v);
   }
 }
 
diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h
index 820d68ebe7..914b73ea34 100644
--- a/src/RIGID/fix_shake.h
+++ b/src/RIGID/fix_shake.h
@@ -34,10 +34,12 @@ class FixShake : public Fix {
   int setmask() override;
   void init() override;
   void setup(int) override;
+  void setup_pre_reverse(int, int) override;
   void min_setup(int) override;
   void pre_neighbor() override;
   void post_force(int) override;
   void post_force_respa(int, int, int) override;
+  void min_pre_reverse(int, int) override;
   void min_post_force(int) override;
   void post_run() override;
 
@@ -64,6 +66,7 @@ class FixShake : public Fix {
 
  protected:
   int vflag_post_force;    // store the vflag of last post_force call
+  int eflag_pre_reverse;   // store the eflag of last pre_reverse call
   int respa;               // 0 = vel. Verlet, 1 = respa
   int rattle;              // 0 = SHAKE, 1 = RATTLE
   double tolerance;        // SHAKE tolerance
diff --git a/src/compute_pe_atom.cpp b/src/compute_pe_atom.cpp
index a627e133e5..b1b62ec16d 100644
--- a/src/compute_pe_atom.cpp
+++ b/src/compute_pe_atom.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -13,30 +12,31 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_pe_atom.h"
-#include <cstring>
-#include "atom.h"
-#include "update.h"
-#include "comm.h"
-#include "force.h"
-#include "pair.h"
-#include "bond.h"
+
 #include "angle.h"
+#include "atom.h"
+#include "bond.h"
+#include "comm.h"
 #include "dihedral.h"
+#include "error.h"
+#include "force.h"
 #include "improper.h"
 #include "kspace.h"
-#include "modify.h"
 #include "memory.h"
-#include "error.h"
+#include "modify.h"
+#include "pair.h"
+#include "update.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
 ComputePEAtom::ComputePEAtom(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  energy(nullptr)
+    Compute(lmp, narg, arg), energy(nullptr)
 {
-  if (narg < 3) error->all(FLERR,"Illegal compute pe/atom command");
+  if (narg < 3) error->all(FLERR, "Illegal compute pe/atom command");
 
   peratom_flag = 1;
   size_peratom_cols = 0;
@@ -56,14 +56,22 @@ ComputePEAtom::ComputePEAtom(LAMMPS *lmp, int narg, char **arg) :
     fixflag = 0;
     int iarg = 3;
     while (iarg < narg) {
-      if (strcmp(arg[iarg],"pair") == 0) pairflag = 1;
-      else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1;
-      else if (strcmp(arg[iarg],"angle") == 0) angleflag = 1;
-      else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1;
-      else if (strcmp(arg[iarg],"improper") == 0) improperflag = 1;
-      else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1;
-      else if (strcmp(arg[iarg],"fix") == 0) fixflag = 1;
-      else error->all(FLERR,"Illegal compute pe/atom command");
+      if (strcmp(arg[iarg], "pair") == 0)
+        pairflag = 1;
+      else if (strcmp(arg[iarg], "bond") == 0)
+        bondflag = 1;
+      else if (strcmp(arg[iarg], "angle") == 0)
+        angleflag = 1;
+      else if (strcmp(arg[iarg], "dihedral") == 0)
+        dihedralflag = 1;
+      else if (strcmp(arg[iarg], "improper") == 0)
+        improperflag = 1;
+      else if (strcmp(arg[iarg], "kspace") == 0)
+        kspaceflag = 1;
+      else if (strcmp(arg[iarg], "fix") == 0)
+        fixflag = 1;
+      else
+        error->all(FLERR, "Illegal compute pe/atom command");
       iarg++;
     }
   }
@@ -86,7 +94,7 @@ void ComputePEAtom::compute_peratom()
 
   invoked_peratom = update->ntimestep;
   if (update->eflag_atom != invoked_peratom)
-    error->all(FLERR,"Per-atom energy was not tallied on needed timestep");
+    error->all(FLERR, "Per-atom energy was not tallied on needed timestep");
 
   // grow local energy array if necessary
   // needs to be atom->nmax in length
@@ -94,7 +102,7 @@ void ComputePEAtom::compute_peratom()
   if (atom->nmax > nmax) {
     memory->destroy(energy);
     nmax = atom->nmax;
-    memory->create(energy,nmax,"pe/atom:energy");
+    memory->create(energy, nmax, "pe/atom:energy");
     vector_atom = energy;
   }
 
@@ -153,13 +161,11 @@ void ComputePEAtom::compute_peratom()
   // add in per-atom contributions from relevant fixes
   // always only for owned atoms, not ghost
 
-  if (fixflag && modify->n_energy_atom)
-    modify->energy_atom(nlocal,energy);
+  if (fixflag && modify->n_energy_atom) modify->energy_atom(nlocal, energy);
 
   // communicate ghost energy between neighbor procs
 
-  if (force->newton || (force->kspace && force->kspace->tip4pflag))
-    comm->reverse_comm(this);
+  if (force->newton || (force->kspace && force->kspace->tip4pflag)) comm->reverse_comm(this);
 
   // zero energy of atoms not in group
   // only do this after comm since ghost contributions must be included
@@ -174,7 +180,7 @@ void ComputePEAtom::compute_peratom()
 
 int ComputePEAtom::pack_reverse_comm(int n, int first, double *buf)
 {
-  int i,m,last;
+  int i, m, last;
 
   m = 0;
   last = first + n;
@@ -186,7 +192,7 @@ int ComputePEAtom::pack_reverse_comm(int n, int first, double *buf)
 
 void ComputePEAtom::unpack_reverse_comm(int n, int *list, double *buf)
 {
-  int i,j,m;
+  int i, j, m;
 
   m = 0;
   for (i = 0; i < n; i++) {
@@ -201,6 +207,6 @@ void ComputePEAtom::unpack_reverse_comm(int n, int *list, double *buf)
 
 double ComputePEAtom::memory_usage()
 {
-  double bytes = (double)nmax * sizeof(double);
+  double bytes = (double) nmax * sizeof(double);
   return bytes;
 }

From 0ad45a02249d6c60e2c80a34330fb76f08f6f620 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 05:53:34 -0400
Subject: [PATCH 066/443] correctly produce eatom (=0) for MD runs

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

diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 5b2cc7a33a..6673472458 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -601,7 +601,8 @@ void FixShake::post_force(int vflag)
 
   // virial setup
 
-  v_init(vflag);
+  int eflag = eflag_pre_reverse;
+  ev_init(eflag, vflag);
   ebond = 0.0;
 
   // loop over clusters to add constraint forces

From e66229dadb61f60c784c7f1863331a6afefcf4de Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jun 2022 06:19:57 -0400
Subject: [PATCH 067/443] update docs

---
 doc/src/fix_shake.rst | 37 ++++++++++++++++++++++---------------
 1 file changed, 22 insertions(+), 15 deletions(-)

diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst
index 4ba2eb7f4d..b53f8602ec 100644
--- a/doc/src/fix_shake.rst
+++ b/doc/src/fix_shake.rst
@@ -216,23 +216,25 @@ during a molecular dynamics run.
 
 When used during minimization, the SHAKE or RATTLE algorithms are
 **not** applied.  The constraints are replaced by restraint forces
-instead.  The energy due to restraint forces is included in the global
-potential energy, but virial contributions from them are not included in
-the global pressure.  The restraint energy is also accessible as a
-global scalar property of the fix.
+instead.  The energy and virial contributions due to the restraint
+forces are tallied into global and per-atom accumulators. The total
+restraint energy is also accessible as a global scalar property of the
+fix.
 
 During molecular dynamics runs, the fixes apply the requested
-constraints.  The :doc:`fix_modify <fix_modify>` *virial* option is in
-this case supported by these fixes to add the contribution due to the
-added constraint forces on atoms to both the global pressure and
-per-atom stress of the system via the :doc:`compute pressure
-<compute_pressure>` and :doc:`compute stress/atom <compute_stress_atom>`
-commands.  The former can be accessed by :doc:`thermodynamic output
-<thermo_style>`.  The default setting for this fix is :doc:`fix_modify
-virial yes <fix_modify>`. No global or per-atom quantities are stored by
-these fixes for access by various :doc:`output commands <Howto_output>`
-during a run.  No parameter of these fixes can be used with the
-*start/stop* keywords of the :doc:`run <run>` command.
+constraints.
+
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by these
+fixes to add the contribution due to the added constraint forces on
+atoms to both the global pressure and per-atom stress of the system via
+the :doc:`compute pressure <compute_pressure>` and :doc:`compute
+stress/atom <compute_stress_atom>` commands.  The former can be accessed
+by :doc:`thermodynamic output <thermo_style>`.  The default setting for
+this fix is :doc:`fix_modify virial yes <fix_modify>`. No global or
+per-atom quantities are stored by these fixes for access by various
+:doc:`output commands <Howto_output>` during an MD run.  No parameter of
+these fixes can be used with the *start/stop* keywords of the :doc:`run
+<run>` command.
 
 
 Restrictions
@@ -256,6 +258,11 @@ degrees (e.g. linear CO2 molecule).  This causes numeric difficulties.
 You can use :doc:`fix rigid or fix rigid/small <fix_rigid>` instead to
 make a linear molecule rigid.
 
+When used during minimization choosing a too large value of the *kbond*
+can make minimization very inefficent and also cause stability problems
+with some minimization algorithms.  Sometimes those can be avoided by
+reducing the :doc:`timestep <timestep>`.
+
 Related commands
 """"""""""""""""
 

From 114b19f620b3d7904cfe9bb5cbf1a1621767bd40 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jun 2022 06:51:13 -0400
Subject: [PATCH 068/443] make certain that the fix energy is properly reset to
 zero

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

diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp
index 5ed8cfccb3..40f641780a 100644
--- a/src/KOKKOS/fix_shake_kokkos.cpp
+++ b/src/KOKKOS/fix_shake_kokkos.cpp
@@ -192,6 +192,7 @@ void FixShakeKokkos<DeviceType>::pre_neighbor()
   // local copies of atom quantities
   // used by SHAKE until next re-neighboring
 
+  ebond = 0.0;
   x = atom->x;
   v = atom->v;
   f = atom->f;
@@ -302,6 +303,7 @@ void FixShakeKokkos<DeviceType>::pre_neighbor()
 template<class DeviceType>
 void FixShakeKokkos<DeviceType>::post_force(int vflag)
 {
+  ebond = 0.0;
   copymode = 1;
 
   d_x = atomKK->k_x.view<DeviceType>();

From 6ecf738b08b04bb5817d9ca3f2180ca9d27a9baa Mon Sep 17 00:00:00 2001
From: Philipp Kloza
 <phankl@dhcp-10-248-104-207.eduroam.wireless.private.cam.ac.uk>
Date: Tue, 12 Jul 2022 11:32:32 +0100
Subject: [PATCH 069/443] self-chain interactions added with cutoff

---
 src/MESONT/pair_mesocnt.cpp         | 117 +++++++++++-------------
 src/MESONT/pair_mesocnt.h           |   4 +-
 src/MESONT/pair_mesocnt_viscous.cpp | 134 +++++++++++++++-------------
 3 files changed, 128 insertions(+), 127 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 4e5d06e732..6951a135ad 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -41,10 +41,10 @@ using namespace MathConst;
 using namespace MathExtra;
 
 #define MAXLINE 1024
-#define SELF_CUTOFF 20
+#define SELF_CUTOFF 3
 #define SMALL 1.0e-6
 #define SWITCH 1.0e-6
-#define QUADRATURE 10
+#define QUADRATURE 1000
 #define RHOMIN 10.0
 
 /* ---------------------------------------------------------------------- */
@@ -86,6 +86,9 @@ PairMesoCNT::~PairMesoCNT()
     memory->destroy(endlist);
     memory->destroy(chainlist);
 
+    memory->destroy(selfid);
+    memory->destroy(selfpos);
+
     memory->destroy(w);
     memory->destroy(wnode);
     memory->destroy(dq_w);
@@ -172,8 +175,22 @@ void PairMesoCNT::compute(int eflag, int vflag)
         }
       }
 
-      if (buckled || endflag == 3) {
+      if (buckled || j == selfid[i] || endflag == 3) {
         for (k = 0; k < clen - 1; k++) {
+
+          // exclude SELF_CUTOFF neighbors in self-chain
+
+          int min11 = abs(k - selfpos[i][0]);
+          int min12 = abs(k - selfpos[i][1]);
+          int min21 = abs(k + 1 - selfpos[i][0]);
+          int min22 = abs(k + 1 - selfpos[i][1]);
+          int min = min11;
+          if (min12 < min) min = min12;
+          if (min21 < min) min = min21;
+          if (min22 < min) min = min22;
+
+          if (min < SELF_CUTOFF) continue;
+
           j1 = chain[j][k];
           j2 = chain[j][k + 1];
           j1 &= NEIGHMASK;
@@ -635,6 +652,9 @@ void PairMesoCNT::allocate()
   memory->create(endlist, init_size, init_size, "pair:endlist");
   memory->create(chainlist, init_size, init_size, init_size, "pair:chainlist");
 
+  memory->create(selfid, init_size, "pair:selfid");
+  memory->create(selfpos, init_size, 2, "pair:selfpos");
+
   memory->create(w, init_size, "pair:w");
   memory->create(wnode, init_size, "pair:wnode");
   memory->create(dq_w, init_size, 3, "pair:dq_w");
@@ -783,11 +803,6 @@ void PairMesoCNT::bond_neigh()
     }
   }
 
-  if (comm->me == 379) {
-    printf("rank %d created special_local\n", comm->me);
-    fflush(stdout);
-  }
-
   int *numneigh = list->numneigh;
   int *numneigh_max;
   memory->create(numneigh_max, nbondlist, "pair:numneigh_max");
@@ -822,11 +837,6 @@ void PairMesoCNT::bond_neigh()
     int i2 = bondlist[i][1];
     neigh_common(i1, i2, reduced_nlist[i], reduced_neighlist[i]);
   }
-  
-  if (comm->me == 379) {
-    printf("rank %d created common neighbor list\n", comm->me);
-    fflush(stdout);
-  }
 
   // resize chain arrays
 
@@ -835,24 +845,19 @@ void PairMesoCNT::bond_neigh()
   memory->destroy(endlist);
   memory->destroy(chainlist);
 
+  memory->grow(selfid, nbondlist, "pair:selfid");
+  memory->grow(selfpos, nbondlist, 2, "pair:selfpos");
+
   // split neighbor list into neighbor chains based on bond topology
   
-  int *selfid;
   int **chainid, **chainpos;
   memory->create_ragged(chainid, nbondlist, reduced_nlist, "pair:chainid");
   memory->create_ragged(chainpos, nbondlist, reduced_nlist, "pair:chainpos");  
-  memory->create(selfid, nbondlist, "pair:selfid");
   memory->create(numchainlist, nbondlist, "pair:numchainlist");
 
   bool empty_neigh = true;
   for (int i = 0; i < nbondlist; i++) {
     
-    if (comm->me == 379) {
-      printf("rank %d, splitting chains for bond %d (%d %d)\n", comm->me, i, atom->tag[bondlist[i][0]], atom->tag[bondlist[i][1]]);
-      printf("reduced_nlist: %d\n", reduced_nlist[i]);
-      fflush(stdout);
-    }
-
     numchainlist[i] = 0;
     if (reduced_nlist[i] == 0) continue;
 
@@ -863,11 +868,6 @@ void PairMesoCNT::bond_neigh()
       reduced_map[reduced_neighlist[i][j]] = j;
       chainid[i][j] = -1;
     }
-    
-    if (comm->me == 379) {
-      printf("reduced map created\n");
-      fflush(stdout);
-    }
 
     // assign chain ids and positions
 
@@ -882,8 +882,14 @@ void PairMesoCNT::bond_neigh()
       chainid[i][j] = numchainlist[i];
       chainpos[i][j] = 0;
 
-      if (reduced_neighlist[i][j] == bondlist[i][0])
+      if (reduced_neighlist[i][j] == bondlist[i][0]) {
         selfid[i] = numchainlist[i];
+        selfpos[i][0] = 0;
+      }
+      else if (reduced_neighlist[i][j] == bondlist[i][1]) {
+        selfid[i] = numchainlist[i];
+        selfpos[i][1] = 0;
+      }
       
       int curr_local, next_local;
       int curr_reduced, next_reduced;
@@ -917,22 +923,21 @@ void PairMesoCNT::bond_neigh()
             next_local = special_local[next_local][1];
           }
 
-          if (curr_local == bondlist[i][0]) 
+          if (curr_local == bondlist[i][0]) {
             selfid[i] = numchainlist[i];
+            selfpos[i][0] = chainpos[i][next_reduced];
+          }
+          else if (curr_local == bondlist[i][1]) {
+            selfid[i] = numchainlist[i];
+            selfpos[i][1] = chainpos[i][next_reduced];
+          }
         }
       }
-      
       numchainlist[i]++;
     }
-    numchainlist[i]--;
     if (numchainlist[i]) empty_neigh = false;
   }
  
-  if (comm->me == 379) {
-    printf("rank %d split chains\n", comm->me);
-    fflush(stdout);
-  }
-
   memory->destroy(special_local);
 
   // count neighbor chain lengths per bond
@@ -951,16 +956,9 @@ void PairMesoCNT::bond_neigh()
     
     for (int j = 0; j < reduced_nlist[i]; j++) {
       int cid = chainid[i][j];
-      if (cid < selfid[i]) {
-        int cpos = chainpos[i][j];
-        if (cpos < chainpos_min[i][cid]) chainpos_min[i][cid] = cpos;
-        if (cpos > chainpos_max[i][cid]) chainpos_max[i][cid] = cpos;
-      }
-      else if (cid > selfid[i]) {
-        int cpos = chainpos[i][j];
-        if (cpos < chainpos_min[i][cid - 1]) chainpos_min[i][cid - 1] = cpos;
-        if (cpos > chainpos_max[i][cid - 1]) chainpos_max[i][cid - 1] = cpos;
-      }
+      int cpos = chainpos[i][j];
+      if (cpos < chainpos_min[i][cid]) chainpos_min[i][cid] = cpos;
+      if (cpos > chainpos_max[i][cid]) chainpos_max[i][cid] = cpos;
     }
 
     for (int j = 0; j < numchainlist[i]; j++) {
@@ -969,11 +967,6 @@ void PairMesoCNT::bond_neigh()
       if (clen > nchain_max) nchain_max = clen;
     }
   }
-  
-  if (comm->me == 379) {
-    printf("rank %d counted neighbor chain lengths\n", comm->me);
-    fflush(stdout);
-  }
 
   // create connected neighbor chains and check for ends
   // MEMORY: prevent zero-size array creation for chainlist
@@ -986,18 +979,17 @@ void PairMesoCNT::bond_neigh()
 
   for (int i = 0; i < nbondlist; i++) {
 
+    // shift selfpos
+
+    selfpos[i][0] -= chainpos_min[i][selfid[i]];
+    selfpos[i][1] -= chainpos_min[i][selfid[i]];
+
     // sort atoms into chain lists
     
     for (int j = 0; j < reduced_nlist[i]; j++) {
       int cid = chainid[i][j];
-      if (cid < selfid[i]) {
-        int cpos = chainpos[i][j] - chainpos_min[i][cid];
-        chainlist[i][cid][cpos] = reduced_neighlist[i][j];
-      }
-      else if (cid > selfid[i]){
-        int cpos = chainpos[i][j] - chainpos_min[i][cid - 1];
-        chainlist[i][cid - 1][cpos] = reduced_neighlist[i][j];
-      }
+      int cpos = chainpos[i][j] - chainpos_min[i][cid];
+      chainlist[i][cid][cpos] = reduced_neighlist[i][j];
     }
 
     // check for ends
@@ -1016,11 +1008,6 @@ void PairMesoCNT::bond_neigh()
       else endlist[i][j] = 0;
     }
   }
-  
-  if (comm->me == 379) {
-    printf("rank %d created chain and end list\n", comm->me);
-    fflush(stdout);
-  }
 
   // destroy remaining temporary arrays for chain creation
 
@@ -1033,7 +1020,6 @@ void PairMesoCNT::bond_neigh()
   memory->destroy(chainpos);
 
   memory->destroy(numneigh_max);
-  memory->destroy(selfid);
 
   // resize potential arrays
 
@@ -1988,6 +1974,9 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
     double dpsi_phibar2 =
         dyspline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
 
+    if (psi1 < 0 || psi2 < 0)
+      printf("outside interpolation range!\n");
+
     double dzeta_range = dzetamax - dzetamin;
     double dh_psi1 = -zeta_range_inv * (dzetamin + dzeta_range * psi1);
     double dh_psi2 = -zeta_range_inv * (dzetamin + dzeta_range * psi2);
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index b1031ba85a..e4e182283d 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -38,8 +38,8 @@ class PairMesoCNT : public Pair {
  protected:
   int nend_types;
   int uinf_points, gamma_points, phi_points, usemi_points;
-  int *end_types, *reduced_nlist, *numchainlist;
-  int **reduced_neighlist, **nchainlist, **endlist, **modelist;
+  int *end_types, *reduced_nlist, *numchainlist, *selfid;
+  int **reduced_neighlist, **nchainlist, **endlist, **selfpos;
   int ***chainlist;
 
   double ang, ang_inv, eunit, funit;
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 04e162fc31..0adf5f7075 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -31,10 +31,13 @@
 #include <cmath>
 #include <cstring>
 
+#include <fstream>
+
 using namespace LAMMPS_NS;
 using namespace MathConst;
 using namespace MathExtra;
 
+#define SELF_CUTOFF 3
 #define RHOMIN 10.0
 
 /* ---------------------------------------------------------------------- */
@@ -118,13 +121,27 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
         }
       }
 
-      if (buckled || endflag == 3) {
+      if (buckled || j == selfid[i] || endflag == 3) {
 
         zero3(vp1);
         zero3(vp2);
         sumw = 0.0;
 
         for (k = 0; k < clen - 1; k++) {
+          
+          // exclude SELF_CUTOFF neighbors in self-chain
+
+          int min11 = abs(k - selfpos[i][0]);
+          int min12 = abs(k - selfpos[i][1]);
+          int min21 = abs(k + 1 - selfpos[i][0]);
+          int min22 = abs(k + 1 - selfpos[i][1]);
+          int min = min11;
+          if (min12 < min) min = min12;
+          if (min21 < min) min = min21;
+          if (min22 < min) min = min22;
+
+          if (min < SELF_CUTOFF) continue;
+          
           j1 = chain[j][k];
           j2 = chain[j][k + 1];
           j1 &= NEIGHMASK;
@@ -206,6 +223,10 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
             printf("%f %f %f\n", q1[0], q1[1], q1[2]);
             printf("%f %f %f\n", q2[0], q2[1], q2[2]);
             printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
+
+            finf(param, evdwl, flocal);
+            printf("finf equivalent energy: %f\n", evdwl);
+            fsemi(param, evdwl, fend, flocal);
           }
 
           if (evdwl == 0.0) continue;
@@ -259,6 +280,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           copy3(q1, rcopy[2]);
           copy3(q2, rcopy[3]);
           
+          /*
           if (flip) {
             printf("flipped param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
             printf("flipped p %f %f %f\n", p[0], p[1], p[2]);
@@ -275,9 +297,10 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
             printf("true basis 2 %f %f %f\n", basis[1][0], basis[1][1], basis[1][2]);
             printf("true basis 3 %f %f %f\n\n", basis[2][0], basis[2][1], basis[2][2]);
           }
+          */
 
           double dx = 1.0e-8;
-          printf("First contribution:\n");
+          printf("First contribution (flip = %d):\n", flip);
           for (int k1 = 0; k1 < 4; k1++) {
             for (int k2 = 0; k2 < 3; k2++) {
               double ehi, elo;
@@ -296,26 +319,12 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
               printf("fglobal %d: %f %f %f\n", k1, fglobal[k1][0], fglobal[k1][1], fglobal[k1][2]);
             printf("fnum %d: %f %f %f\n", k1, fnum[k1][0], fnum[k1][1], fnum[k1][2]);
           }
+          /*
           if (flip)
             printf("flip: true\n\n");
           else
             printf("flip: false\n\n");
-
-          bool nan0 = fglobal[0][0] == fglobal[0][0];
-          bool nan1 = fglobal[1][0] == fglobal[1][0];
-          bool nan2 = fglobal[2][0] == fglobal[2][0];
-          bool nan3 = fglobal[3][0] == fglobal[3][0];
-          
-          if (!(nan0 || nan1 || nan2 || nan3)) {
-            printf("nan in segment-segment 1\n");
-            printf("segment 1: %d %d\n", atom->tag[i1], atom->tag[i2]);
-            printf("%f %f %f\n", r1[0], r1[1], r1[2]);
-            printf("%f %f %f\n", r2[0], r2[1], r2[2]);
-            printf("segment 2: %d %d\n", atom->tag[jj1], atom->tag[jj2]);
-            printf("%f %f %f\n", q1[0], q1[1], q1[2]);
-            printf("%f %f %f\n", q2[0], q2[1], q2[2]);
-            printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
-          }
+          */
           
           // add energy
 
@@ -336,6 +345,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           param[6] += lp;
           
           fsemi(param, evdwl, fend, flocal);
+          
           if (evdwl > 1.0e1) {
             printf("high energy detected in second contribution (%f eV)\n", evdwl);
             printf("segment1: %d %d\n", atom->tag[i1], atom->tag[i2]);
@@ -346,7 +356,6 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
             printf("%f %f %f\n", q2[0], q2[1], q2[2]);
             printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
           }
-        
           
           if (evdwl == 0.0) continue;
 
@@ -435,26 +444,12 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
             printf("fglobal %d: %f %f %f\n", k1, ftemp[k1][0], ftemp[k1][1], ftemp[k1][2]);
             printf("fnum %d: %f %f %f\n", k1, fnum[k1][0], fnum[k1][1], fnum[k1][2]);
           }
+          /*
           if (flip)
             printf("flip: true\n\n");
           else
             printf("flip: false\n\n");
-          
-          nan0 = fglobal[0][0] == fglobal[0][0];
-          nan1 = fglobal[1][0] == fglobal[1][0];
-          nan2 = fglobal[2][0] == fglobal[2][0];
-          nan3 = fglobal[3][0] == fglobal[3][0];
-
-          if (!(nan0 || nan1 || nan2 || nan3)) {
-            printf("nan in segment-segment 2\n");
-            printf("segment 1: %d %d\n", atom->tag[i1], atom->tag[i2]);
-            printf("%f %f %f\n", r1[0], r1[1], r1[2]);
-            printf("%f %f %f\n", r2[0], r2[1], r2[2]);
-            printf("segment 2: %d %d\n", atom->tag[jj1], atom->tag[jj2]);
-            printf("%f %f %f\n", q1[0], q1[1], q1[2]);
-            printf("%f %f %f\n", q2[0], q2[1], q2[2]);
-            printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
-          }
+          */
 
           // add energy
 
@@ -488,11 +483,6 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           fvisc_tot = b2 / vtot - a2;
           if (fvisc_tot < 0.0) zero3(fvisc);
           else scale3(0.25 * (1 - s(sumw)) * fvisc_tot, vrel, fvisc);
-          if (std::isnan(fvisc_tot)) {
-            printf("nan in segment-segment friction\n");
-            printf("fvisc: %f %f %f\n", fvisc[0], fvisc[1], fvisc[2]);
-            printf("vrel: %f %f %f\n", vrel[0], vrel[1], vrel[2]);
-          }
         }
           
         // add friction forces to current segment
@@ -666,6 +656,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
         if (evdwl > 1.0e1) {
           printf("high energy detected in segment-chain interaction (%f eV)\n", evdwl);
+          printf("endflag: %d\n", endflag);
           printf("segment: %d %d\n", atom->tag[i1], atom->tag[i2]);
           printf("%f %f %f\n", r1[0], r1[1], r1[2]);
           printf("%f %f %f\n", r2[0], r2[1], r2[2]);
@@ -697,11 +688,6 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           fvisc_tot = b2 / vtot - a2;
           if (fvisc_tot < 0.0) zero3(fvisc);
           else scale3(0.25 * (1 - s(sumw)) * fvisc_tot, vrel, fvisc);
-          if (std::isnan(fvisc_tot)) {
-            printf("nan in segment-chain friction\n");
-            printf("fvisc: %f %f %f\n", fvisc[0], fvisc[1], fvisc[2]);
-            printf("vrel: %f %f %f\n", vrel[0], vrel[1], vrel[2]);
-          }
         }
         
         add3(fvisc, f[i1], f[i1]);
@@ -813,22 +799,6 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
         if (endflag) scaleadd3(0.5 * fend, m, f[endindex], f[endindex]);
 
-        bool nan0 = fglobal[0][0] == fglobal[0][0];
-        bool nan1 = fglobal[1][0] == fglobal[1][0];
-        bool nan2 = fglobal[2][0] == fglobal[2][0];
-        bool nan3 = fglobal[3][0] == fglobal[3][0];
-
-        if (!(nan0 || nan1 || nan2 || nan3)) {
-          printf("nan in segment-chain\n");
-          printf("segment: %d %d\n", atom->tag[i1], atom->tag[i2]);
-          printf("%f %f %f\n", r1[0], r1[1], r1[2]);
-          printf("%f %f %f\n", r2[0], r2[1], r2[2]);
-          printf("chain: \n");
-          for (k = 0; k < clen; k++)
-            printf("%d %f %f %f\n", atom->tag[chain[j][k]], x[chain[j][k]][0], x[chain[j][k]][1], x[chain[j][k]][2]);
-          printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
-        }
-
         // compute energy
 
         if (eflag_either) {
@@ -928,6 +898,48 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
   int ntypes = atom->ntypes;
   for (int i = 1; i <= ntypes; i++)
     for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
+
+  // debug output
+  
+  param[0] = 0;
+  param[1] = 0.5 * MY_PI;
+  param[4] = 0.0;
+  param[5] = 100.0;
+  param[6] = 0.0;
+
+  int points = 1001;
+  double xStart = 9.0;
+  double xEnd = 14.0;
+  double xSpacing = (xEnd - xStart) / (points - 1);
+  double dx = 10.0;
+
+  double evdwl, fend;
+
+  std::ofstream finfFile("/Users/phankl/phd/tensile/finf.dat");
+  std::ofstream fsemiFile("/Users/phankl/phd/tensile/fsemi.dat");
+
+  for (int i = 0; i < points; i++) {
+    double xi = xStart + i * xSpacing;
+    param[2] = xi;
+    param[3] = xi + dx;
+
+    finf(param, evdwl, flocal);
+    finfFile << xi << " " << evdwl << " ";
+    for (int j = 0; j < 2; j++)
+      for (int k = 0; k < 3; k++)
+        finfFile << flocal[j][k] << " ";
+    finfFile << std::endl;
+
+    fsemi(param, evdwl, fend, flocal);
+    fsemiFile << xi << " " << 2*evdwl << " ";
+    for (int j = 0; j < 2; j++)
+      for (int k = 0; k < 3; k++)
+        fsemiFile << 2*flocal[j][k] << " ";
+    fsemiFile << std::endl;
+  }
+  
+  finfFile.close();
+  fsemiFile.close();
 }
 
 /* ----------------------------------------------------------------------

From c5c565195d09500d830df8afaab04175438cd2f7 Mon Sep 17 00:00:00 2001
From: Philipp Kloza
 <phankl@dhcp-10-248-104-207.eduroam.wireless.private.cam.ac.uk>
Date: Tue, 12 Jul 2022 11:34:23 +0100
Subject: [PATCH 070/443] removed unused case in angle_mesocnt

---
 src/MESONT/angle_mesocnt.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index ede39d8e3c..706adcbaac 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -128,8 +128,7 @@ void AngleMesoCNT::compute(int eflag, int vflag)
     // bending buckling
     else {
       if (eflag) eangle = kb[type] * fabs(dtheta) + thetab[type] * (kh[type] * thetab[type] - kb[type]);
-      if (dtheta < 0) a = kb[type] * s;
-      else a = -kb[type] * s;
+      a = kb[type] * s;
 
       buckled[i2] = 1;
     }

From 07c75021bba90846cc7b076febd1f54dde033652 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 12 Jul 2022 19:54:25 +0100
Subject: [PATCH 071/443] removed numerical differentiation + flip messages,
 fixed bug in self skip

---
 src/MESONT/pair_mesocnt.cpp         |  20 ++--
 src/MESONT/pair_mesocnt_viscous.cpp | 163 +++++-----------------------
 2 files changed, 38 insertions(+), 145 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 6951a135ad..4f06b4f3e1 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -180,16 +180,18 @@ void PairMesoCNT::compute(int eflag, int vflag)
 
           // exclude SELF_CUTOFF neighbors in self-chain
 
-          int min11 = abs(k - selfpos[i][0]);
-          int min12 = abs(k - selfpos[i][1]);
-          int min21 = abs(k + 1 - selfpos[i][0]);
-          int min22 = abs(k + 1 - selfpos[i][1]);
-          int min = min11;
-          if (min12 < min) min = min12;
-          if (min21 < min) min = min21;
-          if (min22 < min) min = min22;
+          if (j == selfid[i]) {
+            int min11 = abs(k - selfpos[i][0]);
+            int min12 = abs(k - selfpos[i][1]);
+            int min21 = abs(k + 1 - selfpos[i][0]);
+            int min22 = abs(k + 1 - selfpos[i][1]);
+            int min = min11;
+            if (min12 < min) min = min12;
+            if (min21 < min) min = min21;
+            if (min22 < min) min = min22;
 
-          if (min < SELF_CUTOFF) continue;
+            if (min < SELF_CUTOFF) continue;
+          }
 
           j1 = chain[j][k];
           j2 = chain[j][k + 1];
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 0adf5f7075..e9e50b047d 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -131,17 +131,19 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           
           // exclude SELF_CUTOFF neighbors in self-chain
 
-          int min11 = abs(k - selfpos[i][0]);
-          int min12 = abs(k - selfpos[i][1]);
-          int min21 = abs(k + 1 - selfpos[i][0]);
-          int min22 = abs(k + 1 - selfpos[i][1]);
-          int min = min11;
-          if (min12 < min) min = min12;
-          if (min21 < min) min = min21;
-          if (min22 < min) min = min22;
+          if (j == selfid[i]) {
+            int min11 = abs(k - selfpos[i][0]);
+            int min12 = abs(k - selfpos[i][1]);
+            int min21 = abs(k + 1 - selfpos[i][0]);
+            int min22 = abs(k + 1 - selfpos[i][1]);
+            int min = min11;
+            if (min12 < min) min = min12;
+            if (min21 < min) min = min21;
+            if (min22 < min) min = min22;
+
+            if (min < SELF_CUTOFF) continue;
+          }
 
-          if (min < SELF_CUTOFF) continue;
-          
           j1 = chain[j][k];
           j2 = chain[j][k + 1];
           j1 &= NEIGHMASK;
@@ -181,8 +183,9 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           if (ceta < param[2]) dsq2 += pow(ceta - param[2], 2);
           else if (ceta > param[3]) dsq2 += pow(ceta - param[3], 2);
 
-          if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
-
+          bool skip = false;
+          if (dsq1 > cutoffsq && dsq2 > cutoffsq) skip = true;// continue;
+          
           int jj1, jj2;
           
           // do flip if necessary
@@ -213,7 +216,10 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
           // first force contribution
 
-          fsemi(param, evdwl, fend, flocal);      
+          fsemi(param, evdwl, fend, flocal);
+
+          if (skip && fabs(evdwl) > 1.0e-3) printf("Incorrect skip in segment-segment: %f eV\n", evdwl);
+
           if (evdwl > 1.0e1) {
             printf("high energy detected in first contribution (%f eV)\n", evdwl);
             printf("segment1: %d %d\n", atom->tag[i1], atom->tag[i2]);
@@ -262,69 +268,6 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           scaleadd3(0.5, fglobal[2], f[jj1], f[jj1]);
           scaleadd3(0.5, fglobal[3], f[jj2], f[jj2]);
           scaleadd3(0.5 * fend, m, f[jj1], f[jj1]);
-
-          double fnum[4][3];
-          double rnum[4][3], rcopy[4][3];
-          double mtemp[3];
-          
-          q1 = x[jj1];
-          q2 = x[jj2];
-
-          copy3(r1, rnum[0]);
-          copy3(r2, rnum[1]);
-          copy3(q1, rnum[2]);
-          copy3(q2, rnum[3]);
-          
-          copy3(r1, rcopy[0]);
-          copy3(r2, rcopy[1]);
-          copy3(q1, rcopy[2]);
-          copy3(q2, rcopy[3]);
-          
-          /*
-          if (flip) {
-            printf("flipped param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
-            printf("flipped p %f %f %f\n", p[0], p[1], p[2]);
-            printf("flipped m %f %f %f\n", m[0], m[1], m[2]);
-            printf("flipped basis 1 %f %f %f\n", basis[0][0], basis[0][1], basis[0][2]);
-            printf("flipped basis 2 %f %f %f\n", basis[1][0], basis[1][1], basis[1][2]);
-            printf("flipped basis 3 %f %f %f\n\n", basis[2][0], basis[2][1], basis[2][2]);
-            
-            geometry(r1, r2, q1, q2, q1, p, m, param, basis);
-            printf("true param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
-            printf("true p %f %f %f\n", p[0], p[1], p[2]);
-            printf("true m %f %f %f\n", m[0], m[1], m[2]);
-            printf("true basis 1 %f %f %f\n", basis[0][0], basis[0][1], basis[0][2]);
-            printf("true basis 2 %f %f %f\n", basis[1][0], basis[1][1], basis[1][2]);
-            printf("true basis 3 %f %f %f\n\n", basis[2][0], basis[2][1], basis[2][2]);
-          }
-          */
-
-          double dx = 1.0e-8;
-          printf("First contribution (flip = %d):\n", flip);
-          for (int k1 = 0; k1 < 4; k1++) {
-            for (int k2 = 0; k2 < 3; k2++) {
-              double ehi, elo;
-              rnum[k1][k2] = rcopy[k1][k2] + dx;
-              geometry(rnum[0], rnum[1], rnum[2], rnum[3], rnum[2], p, mtemp, param, basis);
-              fsemi(param, ehi, fend, flocal);
-              rnum[k1][k2] = rcopy[k1][k2] - dx;
-              geometry(rnum[0], rnum[1], rnum[2], rnum[3], rnum[2], p, mtemp, param, basis);
-              fsemi(param, elo, fend, flocal);
-              
-              fnum[k1][k2] = 0.5 * (elo - ehi) / dx;
-            }
-            if (k1 == 2)
-              printf("fglobal %d: %f %f %f\n", k1, fglobal[k1][0]+fend*m[0], fglobal[k1][1]+fend*m[1], fglobal[k1][2]+fend*m[2]);
-            else
-              printf("fglobal %d: %f %f %f\n", k1, fglobal[k1][0], fglobal[k1][1], fglobal[k1][2]);
-            printf("fnum %d: %f %f %f\n", k1, fnum[k1][0], fnum[k1][1], fnum[k1][2]);
-          }
-          /*
-          if (flip)
-            printf("flip: true\n\n");
-          else
-            printf("flip: false\n\n");
-          */
           
           // add energy
 
@@ -393,64 +336,6 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           sub3(f[jj2], fglobal[3], f[jj2]);
           scaleadd3(-0.5 * fend, m, f[jj2], f[jj2]);
 
-          double pnum1[3], pnum2[3];
-          
-          copy3(r1, rnum[0]);
-          copy3(r2, rnum[1]);
-          copy3(q1, rnum[2]);
-          copy3(q2, rnum[3]);
-          
-          copy3(r1, rcopy[0]);
-          copy3(r2, rcopy[1]);
-          copy3(q1, rcopy[2]);
-          copy3(q2, rcopy[3]);
-          
-          double ftemp[4][3];
-          copy3(fglobal[0], ftemp[0]);
-          copy3(fglobal[1], ftemp[1]);
-          copy3(fglobal[2], ftemp[3]);
-          copy3(fglobal[3], ftemp[2]);
-          negate3(ftemp[2]);
-          scaleadd3(2, fglobal[3], ftemp[3], ftemp[3]);
-          scaleadd3(fend, m, ftemp[3], ftemp[3]);
-
-          printf("Second contribution:\n");
-          for (int k1 = 0; k1 < 4; k1++) {
-            for (int k2 = 0; k2 < 3; k2++) {
-              double ehi, elo;
-              rnum[k1][k2] = rcopy[k1][k2] + dx;
-              
-              pnum1[0] = rnum[3][0];
-              pnum1[1] = rnum[3][1];
-              pnum1[2] = rnum[3][2];
-              pnum2[0] = 2*rnum[3][0] - rnum[2][0];
-              pnum2[1] = 2*rnum[3][1] - rnum[2][1];
-              pnum2[2] = 2*rnum[3][2] - rnum[2][2];
-              geometry(rnum[0], rnum[1], pnum1, pnum2, pnum1, p, mtemp, param, basis);
-              fsemi(param, ehi, fend, flocal);
-
-              rnum[k1][k2] = rcopy[k1][k2] - dx;
-              pnum1[0] = rnum[3][0];
-              pnum1[1] = rnum[3][1];
-              pnum1[2] = rnum[3][2];
-              pnum2[0] = 2*rnum[3][0] - rnum[2][0];
-              pnum2[1] = 2*rnum[3][1] - rnum[2][1];
-              pnum2[2] = 2*rnum[3][2] - rnum[2][2];
-              geometry(rnum[0], rnum[1], pnum1, pnum2, pnum1, p, mtemp, param, basis);
-              fsemi(param, elo, fend, flocal);
-              
-              fnum[k1][k2] = 0.5 * (elo - ehi) / dx;
-            }
-            printf("fglobal %d: %f %f %f\n", k1, ftemp[k1][0], ftemp[k1][1], ftemp[k1][2]);
-            printf("fnum %d: %f %f %f\n", k1, fnum[k1][0], fnum[k1][1], fnum[k1][2]);
-          }
-          /*
-          if (flip)
-            printf("flip: true\n\n");
-          else
-            printf("flip: false\n\n");
-          */
-
           // add energy
 
           if (eflag_either) {
@@ -614,11 +499,14 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           double sxi1 = salpha * param[2];
           double sxi2 = salpha * param[3];
           double hsq = param[0] * param[0];
+
+          bool skip = false;
           if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq)
-            continue;
+            skip = true;  // continue;
 
           finf(param, evdwl, flocal);
 
+          if (skip && fabs(evdwl) > 1.0e-3) printf("incorrect skip in finf: %f eV\n", evdwl);
         } else {
           
           // semi-infinite CNT case
@@ -649,9 +537,12 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           else
             dsq2 = hsq + pow(sin(param[1]) * param[3], 2);
 
-          if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
+          bool skip = false;
+          if (dsq1 > cutoffsq && dsq2 > cutoffsq) 
+            skip = true; // continue;
 
           fsemi(param, evdwl, fend, flocal);
+          if (skip && fabs(evdwl) > 1.0e-3) printf("incorrect skip in fsemi: %f eV\n", evdwl);
         }
 
         if (evdwl > 1.0e1) {

From c73770da0915c7c74c475ba659ca761594f244fa Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 13 Jul 2022 06:55:32 +0100
Subject: [PATCH 072/443] skip zero-energy calculations and removed debug
 message in coeff

---
 src/MESONT/pair_mesocnt_viscous.cpp | 56 +++--------------------------
 1 file changed, 4 insertions(+), 52 deletions(-)

diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index e9e50b047d..8bf776c942 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -183,8 +183,8 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           if (ceta < param[2]) dsq2 += pow(ceta - param[2], 2);
           else if (ceta > param[3]) dsq2 += pow(ceta - param[3], 2);
 
-          bool skip = false;
-          if (dsq1 > cutoffsq && dsq2 > cutoffsq) skip = true;// continue;
+          if (dsq1 > cutoffsq && dsq2 > cutoffsq) 
+            continue;
           
           int jj1, jj2;
           
@@ -218,8 +218,6 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
           fsemi(param, evdwl, fend, flocal);
 
-          if (skip && fabs(evdwl) > 1.0e-3) printf("Incorrect skip in segment-segment: %f eV\n", evdwl);
-
           if (evdwl > 1.0e1) {
             printf("high energy detected in first contribution (%f eV)\n", evdwl);
             printf("segment1: %d %d\n", atom->tag[i1], atom->tag[i2]);
@@ -500,13 +498,11 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           double sxi2 = salpha * param[3];
           double hsq = param[0] * param[0];
 
-          bool skip = false;
           if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq)
-            skip = true;  // continue;
+            continue;
 
           finf(param, evdwl, flocal);
 
-          if (skip && fabs(evdwl) > 1.0e-3) printf("incorrect skip in finf: %f eV\n", evdwl);
         } else {
           
           // semi-infinite CNT case
@@ -537,12 +533,10 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           else
             dsq2 = hsq + pow(sin(param[1]) * param[3], 2);
 
-          bool skip = false;
           if (dsq1 > cutoffsq && dsq2 > cutoffsq) 
-            skip = true; // continue;
+            continue;
 
           fsemi(param, evdwl, fend, flocal);
-          if (skip && fabs(evdwl) > 1.0e-3) printf("incorrect skip in fsemi: %f eV\n", evdwl);
         }
 
         if (evdwl > 1.0e1) {
@@ -789,48 +783,6 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
   int ntypes = atom->ntypes;
   for (int i = 1; i <= ntypes; i++)
     for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
-
-  // debug output
-  
-  param[0] = 0;
-  param[1] = 0.5 * MY_PI;
-  param[4] = 0.0;
-  param[5] = 100.0;
-  param[6] = 0.0;
-
-  int points = 1001;
-  double xStart = 9.0;
-  double xEnd = 14.0;
-  double xSpacing = (xEnd - xStart) / (points - 1);
-  double dx = 10.0;
-
-  double evdwl, fend;
-
-  std::ofstream finfFile("/Users/phankl/phd/tensile/finf.dat");
-  std::ofstream fsemiFile("/Users/phankl/phd/tensile/fsemi.dat");
-
-  for (int i = 0; i < points; i++) {
-    double xi = xStart + i * xSpacing;
-    param[2] = xi;
-    param[3] = xi + dx;
-
-    finf(param, evdwl, flocal);
-    finfFile << xi << " " << evdwl << " ";
-    for (int j = 0; j < 2; j++)
-      for (int k = 0; k < 3; k++)
-        finfFile << flocal[j][k] << " ";
-    finfFile << std::endl;
-
-    fsemi(param, evdwl, fend, flocal);
-    fsemiFile << xi << " " << 2*evdwl << " ";
-    for (int j = 0; j < 2; j++)
-      for (int k = 0; k < 3; k++)
-        fsemiFile << 2*flocal[j][k] << " ";
-    fsemiFile << std::endl;
-  }
-  
-  finfFile.close();
-  fsemiFile.close();
 }
 
 /* ----------------------------------------------------------------------

From 7c31772582f52b1864a9fdf9c86971cfc4ceb691 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 15 Jul 2022 09:22:34 +0100
Subject: [PATCH 073/443] checkpoint commit, potential seems to be stable

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

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 4f06b4f3e1..866cfe6469 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -44,7 +44,7 @@ using namespace MathExtra;
 #define SELF_CUTOFF 3
 #define SMALL 1.0e-6
 #define SWITCH 1.0e-6
-#define QUADRATURE 1000
+#define QUADRATURE 10
 #define RHOMIN 10.0
 
 /* ---------------------------------------------------------------------- */

From d0ca31e8f1b0fd008a2b4205f75f9d8e636b5951 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 15 Jul 2022 09:37:54 +0100
Subject: [PATCH 074/443] removed print statements and added proper warning for
 interpolation range in phi

---
 src/MESONT/pair_mesocnt.cpp         |  4 ++-
 src/MESONT/pair_mesocnt_viscous.cpp | 38 -----------------------------
 2 files changed, 3 insertions(+), 39 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 866cfe6469..2251073b18 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -1976,8 +1976,10 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
     double dpsi_phibar2 =
         dyspline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
 
+    // warn if psi outside of interpolation range
     if (psi1 < 0 || psi2 < 0)
-      printf("outside interpolation range!\n");
+      error->warning(FLERR, "Segment - infinite chain interaction outside of interpolation range." 
+          " Use potential file with lower delta1 and delta2 values.");
 
     double dzeta_range = dzetamax - dzetamin;
     double dh_psi1 = -zeta_range_inv * (dzetamin + dzeta_range * psi1);
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 8bf776c942..06c2b38046 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -218,21 +218,6 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
           fsemi(param, evdwl, fend, flocal);
 
-          if (evdwl > 1.0e1) {
-            printf("high energy detected in first contribution (%f eV)\n", evdwl);
-            printf("segment1: %d %d\n", atom->tag[i1], atom->tag[i2]);
-            printf("%f %f %f\n", r1[0], r1[1], r1[2]);
-            printf("%f %f %f\n", r2[0], r2[1], r2[2]);
-            printf("segment2: %d %d\n", atom->tag[jj1], atom->tag[jj2]);
-            printf("%f %f %f\n", q1[0], q1[1], q1[2]);
-            printf("%f %f %f\n", q2[0], q2[1], q2[2]);
-            printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
-
-            finf(param, evdwl, flocal);
-            printf("finf equivalent energy: %f\n", evdwl);
-            fsemi(param, evdwl, fend, flocal);
-          }
-
           if (evdwl == 0.0) continue;
           
           // transform to global coordinate system
@@ -287,17 +272,6 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           
           fsemi(param, evdwl, fend, flocal);
           
-          if (evdwl > 1.0e1) {
-            printf("high energy detected in second contribution (%f eV)\n", evdwl);
-            printf("segment1: %d %d\n", atom->tag[i1], atom->tag[i2]);
-            printf("%f %f %f\n", r1[0], r1[1], r1[2]);
-            printf("%f %f %f\n", r2[0], r2[1], r2[2]);
-            printf("segment2: %d %d\n", atom->tag[jj1], atom->tag[jj2]);
-            printf("%f %f %f\n", q1[0], q1[1], q1[2]);
-            printf("%f %f %f\n", q2[0], q2[1], q2[2]);
-            printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
-          }
-          
           if (evdwl == 0.0) continue;
 
           // transform to global coordinate system
@@ -539,18 +513,6 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           fsemi(param, evdwl, fend, flocal);
         }
 
-        if (evdwl > 1.0e1) {
-          printf("high energy detected in segment-chain interaction (%f eV)\n", evdwl);
-          printf("endflag: %d\n", endflag);
-          printf("segment: %d %d\n", atom->tag[i1], atom->tag[i2]);
-          printf("%f %f %f\n", r1[0], r1[1], r1[2]);
-          printf("%f %f %f\n", r2[0], r2[1], r2[2]);
-          printf("chain: \n");
-          for (k = 0; k < clen; k++)
-            printf("%d %f %f %f\n", atom->tag[chain[j][k]], x[chain[j][k]][0], x[chain[j][k]][1], x[chain[j][k]][2]);
-          printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
-        }
-
         if (evdwl == 0.0) continue;
         evdwl *= 0.5;
 

From 5871fcf692310526e822b95723e538dd42b3ac59 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 15 Jul 2022 15:22:31 +0200
Subject: [PATCH 075/443] added automatic angle parametrisation &
 buckling/harmonic toggle

---
 src/MESONT/angle_mesocnt.cpp | 87 ++++++++++++++++++++++++++++++++----
 src/MESONT/angle_mesocnt.h   |  3 ++
 2 files changed, 82 insertions(+), 8 deletions(-)

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index 706adcbaac..327a9aac69 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -22,14 +22,15 @@
 #include "memory.h"
 #include "modify.h"
 #include "neighbor.h"
+#include "update.h"
 
 #include <cmath>
 
 using namespace LAMMPS_NS;
-using MathConst::DEG2RAD;
-using MathConst::RAD2DEG;
+using namespace MathConst;
 
 static constexpr double SMALL = 0.001;
+static constexpr double A_CC = 1.421;
 
 /* ---------------------------------------------------------------------- */
 
@@ -118,7 +119,7 @@ void AngleMesoCNT::compute(int eflag, int vflag)
     dtheta = acos(c) - theta0[type];
     
     // harmonic bending
-    if (fabs(dtheta) < thetab[type]) {
+    if (!buckling || fabs(dtheta) < thetab[type]) {
       tk = kh[type] * dtheta;
       if (eflag) eangle = tk * dtheta;
       a = -2.0 * tk * s;
@@ -185,22 +186,92 @@ void AngleMesoCNT::allocate()
   for (int i = 1; i < np1; i++) setflag[i] = 0;
 }
 
+/* ----------------------------------------------------------------------
+   set buckling parameter
+------------------------------------------------------------------------- */
+
+void AngleMesoCNT::settings(int narg, char **arg)
+{
+  if (narg != 1) error->all(FLERR, "Illegal angle_style command");
+
+  if (strcmp(arg[0], "buckling") == 0)
+    buckling = true;
+  else if (strcmp(arg[0], "harmonic") == 0)
+    buckling = false;
+  else
+    error->all(FLERR, "Unknown angle style in angle style mesocnt");
+}
+
+
 /* ----------------------------------------------------------------------
    set coeffs for one or more types
 ------------------------------------------------------------------------- */
 
 void AngleMesoCNT::coeff(int narg, char **arg)
 {
-  if (narg != 4) error->all(FLERR, "Incorrect args for angle coefficients");
+  double kh_one, kb_one, thetab_one;
+  if (strcmp(arg[1], "custom") == 0) {
+    if (buckling) {
+      if (narg != 5) error->all(FLERR, "Incorrect args for custom angle coefficients");
+      kb_one = utils::numeric(FLERR, arg[3], false, lmp);
+      thetab_one = utils::numeric(FLERR, arg[4], false, lmp);
+    }
+    else if (narg != 3) error->all(FLERR, "Incorrect args for custom angle coefficients");
+
+    kh_one = utils::numeric(FLERR, arg[2], false, lmp);
+  }
+  else if (strcmp(arg[1], "C") == 0) {
+    if (narg != 5) error->all(FLERR, "Incorrect args for 'C' preset in angle coefficients");
+    int n = utils::inumeric(FLERR, arg[2], false, lmp);
+    int m = utils::inumeric(FLERR, arg[3], false, lmp);
+    double l = utils::numeric(FLERR, arg[4], false, lmp);
+  
+    double r_ang = sqrt(3.0 * (n*n + n*m + m*m)) * A_CC / MY_2PI;
+    
+    // units, eV to energy unit conversion
+  
+    double ang = force->angstrom;
+    double eunit;
+    if (strcmp(update->unit_style, "lj") == 0)
+      error->all(FLERR, "Angle style mesocnt does not support lj units");
+    else if (strcmp(update->unit_style, "real") == 0)
+      eunit = 23.06054966;
+    else if (strcmp(update->unit_style, "metal") == 0)
+      eunit = 1.0;
+    else if (strcmp(update->unit_style, "si") == 0)
+      eunit = 1.6021765e-19;
+    else if (strcmp(update->unit_style, "cgs") == 0)
+      eunit = 1.6021765e-12;
+    else if (strcmp(update->unit_style, "electron") == 0)
+      eunit = 3.674932248e-2;
+    else if (strcmp(update->unit_style, "micro") == 0)
+      eunit = 1.6021765e-4;
+    else if (strcmp(update->unit_style, "nano") == 0)
+      eunit = 1.6021765e2;
+    else
+      error->all(FLERR, "Angle style mesocnt does not recognize this units style");
+
+    double k = 63.80 * pow(r_ang, 2.93) * eunit * ang;
+    kh_one = 0.5 * k / l;
+
+    if (buckling) {
+      kb_one = 0.7 * k / (275.0 * ang);
+      thetab_one = 180.0 / MY_PI * atan(l / (275.0 * ang));
+    }
+  }
+
+  // set safe default values for buckling parameters if buckling is disabled
+
+  if (!buckling) {
+    kb_one = 0.0;
+    thetab_one = 180.0;
+  }
+  
   if (!allocated) allocate();
 
   int ilo, ihi;
   utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error);
 
-  double kh_one = utils::numeric(FLERR, arg[1], false, lmp);
-  double kb_one = utils::numeric(FLERR, arg[2], false, lmp);
-  double thetab_one = utils::numeric(FLERR, arg[3], false, lmp);
-
   // convert thetab from degrees to radians
 
   int count = 0;
diff --git a/src/MESONT/angle_mesocnt.h b/src/MESONT/angle_mesocnt.h
index faec85f1c2..0f8e5dde79 100644
--- a/src/MESONT/angle_mesocnt.h
+++ b/src/MESONT/angle_mesocnt.h
@@ -27,6 +27,7 @@ class AngleMesoCNT : public Angle {
   AngleMesoCNT(class LAMMPS *);
   ~AngleMesoCNT() override;
   void compute(int, int) override;
+  void settings(int, char **) override;
   void coeff(int, char **) override;
   void init_style() override;
   double equilibrium_angle(int) override;
@@ -36,6 +37,8 @@ class AngleMesoCNT : public Angle {
   double single(int, int, int, int) override;
 
  protected:
+  bool buckling;
+
   double *kh, *kb, *thetab, *theta0;
 
   virtual void allocate();

From 20e39b57d8b4863f1fe9f179789499ff03db13bd Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 15 Jul 2022 17:44:21 +0200
Subject: [PATCH 076/443] moved buckling/harmonic toggle to angle_coeff and
 added restart file support for buckling bool

---
 src/MESONT/angle_mesocnt.cpp | 122 +++++++++++++++++++----------------
 src/MESONT/angle_mesocnt.h   |   3 +-
 2 files changed, 66 insertions(+), 59 deletions(-)

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index 327a9aac69..55eb991b28 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -47,6 +47,7 @@ AngleMesoCNT::~AngleMesoCNT()
 {
   if (allocated && !copymode) {
     memory->destroy(setflag);
+    memory->destroy(buckling);
     memory->destroy(kh);
     memory->destroy(kb);
     memory->destroy(thetab);
@@ -119,7 +120,7 @@ void AngleMesoCNT::compute(int eflag, int vflag)
     dtheta = acos(c) - theta0[type];
     
     // harmonic bending
-    if (!buckling || fabs(dtheta) < thetab[type]) {
+    if (!buckling[type] || fabs(dtheta) < thetab[type]) {
       tk = kh[type] * dtheta;
       if (eflag) eangle = tk * dtheta;
       a = -2.0 * tk * s;
@@ -177,6 +178,7 @@ void AngleMesoCNT::allocate()
   allocated = 1;
   const int np1 = atom->nangletypes + 1;
 
+  memory->create(buckling, np1, "angle:buckling");
   memory->create(kh, np1, "angle:kh");
   memory->create(kb, np1, "angle:kb");
   memory->create(thetab, np1, "angle:thetab");
@@ -186,22 +188,6 @@ void AngleMesoCNT::allocate()
   for (int i = 1; i < np1; i++) setflag[i] = 0;
 }
 
-/* ----------------------------------------------------------------------
-   set buckling parameter
-------------------------------------------------------------------------- */
-
-void AngleMesoCNT::settings(int narg, char **arg)
-{
-  if (narg != 1) error->all(FLERR, "Illegal angle_style command");
-
-  if (strcmp(arg[0], "buckling") == 0)
-    buckling = true;
-  else if (strcmp(arg[0], "harmonic") == 0)
-    buckling = false;
-  else
-    error->all(FLERR, "Unknown angle style in angle style mesocnt");
-}
-
 
 /* ----------------------------------------------------------------------
    set coeffs for one or more types
@@ -209,64 +195,82 @@ void AngleMesoCNT::settings(int narg, char **arg)
 
 void AngleMesoCNT::coeff(int narg, char **arg)
 {
-  double kh_one, kb_one, thetab_one;
-  if (strcmp(arg[1], "custom") == 0) {
-    if (buckling) {
-      if (narg != 5) error->all(FLERR, "Incorrect args for custom angle coefficients");
-      kb_one = utils::numeric(FLERR, arg[3], false, lmp);
-      thetab_one = utils::numeric(FLERR, arg[4], false, lmp);
-    }
-    else if (narg != 3) error->all(FLERR, "Incorrect args for custom angle coefficients");
+  if (narg < 1) error->all(FLERR, "Incorrect args for angle coefficients");
+  
+  bool buckling_one;
+  if (strcmp(arg[1], "buckling") == 0)
+    buckling_one = true;
+  else if (strcmp(arg[1], "harmonic") == 0)
+    buckling_one = false;
+  else
+    error->all(FLERR, "Unknown first argument for angle coefficients, must be 'buckling' or 'harmonic'");
 
-    kh_one = utils::numeric(FLERR, arg[2], false, lmp);
+  // units, eV to energy unit conversion
+  
+  double ang = force->angstrom;
+  double eunit;
+  if (strcmp(update->unit_style, "lj") == 0)
+    error->all(FLERR, "Angle style mesocnt does not support lj units");
+  else if (strcmp(update->unit_style, "real") == 0)
+    eunit = 23.06054966;
+  else if (strcmp(update->unit_style, "metal") == 0)
+    eunit = 1.0;
+  else if (strcmp(update->unit_style, "si") == 0)
+    eunit = 1.6021765e-19;
+  else if (strcmp(update->unit_style, "cgs") == 0)
+    eunit = 1.6021765e-12;
+  else if (strcmp(update->unit_style, "electron") == 0)
+    eunit = 3.674932248e-2;
+  else if (strcmp(update->unit_style, "micro") == 0)
+    eunit = 1.6021765e-4;
+  else if (strcmp(update->unit_style, "nano") == 0)
+    eunit = 1.6021765e2;
+  else
+    error->all(FLERR, "Angle style mesocnt does not recognize this units style");
+
+  // set parameters
+
+  double kh_one, kb_one, thetab_one;
+  if (strcmp(arg[2], "custom") == 0) {
+    if (buckling_one) {
+      if (narg != 6) error->all(FLERR, "Incorrect args for custom angle coefficients");
+      kb_one = utils::numeric(FLERR, arg[4], false, lmp);
+      thetab_one = utils::numeric(FLERR, arg[5], false, lmp);
+    }
+    else if (narg != 4) error->all(FLERR, "Incorrect args for custom angle coefficients");
+
+    kh_one = utils::numeric(FLERR, arg[3], false, lmp);
   }
-  else if (strcmp(arg[1], "C") == 0) {
-    if (narg != 5) error->all(FLERR, "Incorrect args for 'C' preset in angle coefficients");
-    int n = utils::inumeric(FLERR, arg[2], false, lmp);
-    int m = utils::inumeric(FLERR, arg[3], false, lmp);
-    double l = utils::numeric(FLERR, arg[4], false, lmp);
+  else if (strcmp(arg[2], "C") == 0) {
+    if (narg != 6) error->all(FLERR, "Incorrect args for 'C' preset in angle coefficients");
+    int n = utils::inumeric(FLERR, arg[3], false, lmp);
+    int m = utils::inumeric(FLERR, arg[4], false, lmp);
+    double l = utils::numeric(FLERR, arg[5], false, lmp);
   
     double r_ang = sqrt(3.0 * (n*n + n*m + m*m)) * A_CC / MY_2PI;
-    
-    // units, eV to energy unit conversion
   
-    double ang = force->angstrom;
-    double eunit;
-    if (strcmp(update->unit_style, "lj") == 0)
-      error->all(FLERR, "Angle style mesocnt does not support lj units");
-    else if (strcmp(update->unit_style, "real") == 0)
-      eunit = 23.06054966;
-    else if (strcmp(update->unit_style, "metal") == 0)
-      eunit = 1.0;
-    else if (strcmp(update->unit_style, "si") == 0)
-      eunit = 1.6021765e-19;
-    else if (strcmp(update->unit_style, "cgs") == 0)
-      eunit = 1.6021765e-12;
-    else if (strcmp(update->unit_style, "electron") == 0)
-      eunit = 3.674932248e-2;
-    else if (strcmp(update->unit_style, "micro") == 0)
-      eunit = 1.6021765e-4;
-    else if (strcmp(update->unit_style, "nano") == 0)
-      eunit = 1.6021765e2;
-    else
-      error->all(FLERR, "Angle style mesocnt does not recognize this units style");
+    // empirical parameters
 
     double k = 63.80 * pow(r_ang, 2.93) * eunit * ang;
     kh_one = 0.5 * k / l;
 
-    if (buckling) {
+    if (buckling_one) {
       kb_one = 0.7 * k / (275.0 * ang);
       thetab_one = 180.0 / MY_PI * atan(l / (275.0 * ang));
     }
   }
+  else
+    error->all(FLERR, "Unknown preset in in angle coefficients");
 
   // set safe default values for buckling parameters if buckling is disabled
 
-  if (!buckling) {
+  if (!buckling_one) {
     kb_one = 0.0;
     thetab_one = 180.0;
   }
   
+  printf("parameters: %d %f %f %f\n", buckling_one, kh_one, kb_one, thetab_one);
+
   if (!allocated) allocate();
 
   int ilo, ihi;
@@ -276,6 +280,7 @@ void AngleMesoCNT::coeff(int narg, char **arg)
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
+    buckling[i] = buckling_one;
     kh[i] = kh_one;
     kb[i] = kb_one;
     thetab[i] = DEG2RAD * thetab_one;
@@ -307,6 +312,7 @@ double AngleMesoCNT::equilibrium_angle(int i)
 
 void AngleMesoCNT::write_restart(FILE *fp)
 {
+  fwrite(&buckling[1], sizeof(bool), atom->nangletypes, fp);
   fwrite(&kh[1], sizeof(double), atom->nangletypes, fp);
   fwrite(&kb[1], sizeof(double), atom->nangletypes, fp);
   fwrite(&thetab[1], sizeof(double), atom->nangletypes, fp);
@@ -321,10 +327,12 @@ void AngleMesoCNT::read_restart(FILE *fp)
   allocate();
 
   if (comm->me == 0) {
+    utils::sfread(FLERR, &buckling[1], sizeof(bool), atom->nangletypes, fp, nullptr, error);
     utils::sfread(FLERR, &kh[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
     utils::sfread(FLERR, &kb[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
     utils::sfread(FLERR, &thetab[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
   }
+  MPI_Bcast(&buckling[1], atom->nangletypes, MPI_CXX_BOOL, 0, world);
   MPI_Bcast(&kh[1], atom->nangletypes, MPI_DOUBLE, 0, world);
   MPI_Bcast(&kb[1], atom->nangletypes, MPI_DOUBLE, 0, world);
   MPI_Bcast(&thetab[1], atom->nangletypes, MPI_DOUBLE, 0, world);
@@ -342,7 +350,7 @@ void AngleMesoCNT::read_restart(FILE *fp)
 void AngleMesoCNT::write_data(FILE *fp)
 {
   for (int i = 1; i <= atom->nangletypes; i++)
-    fprintf(fp, "%d %g %g %g\n", i, kh[i], kb[i], RAD2DEG * thetab[i]);
+    fprintf(fp, "%d %d %g %g %g\n", i, buckling[i], kh[i], kb[i], RAD2DEG * thetab[i]);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -371,7 +379,7 @@ double AngleMesoCNT::single(int type, int i1, int i2, int i3)
   double dtheta = acos(c) - theta0[type];
   
   // harmonic bending
-  if (dtheta < thetab[type]) {
+  if (!buckling[type] || dtheta < thetab[type]) {
     double tk = kh[type] * dtheta;
     return tk * dtheta;
   }
diff --git a/src/MESONT/angle_mesocnt.h b/src/MESONT/angle_mesocnt.h
index 0f8e5dde79..0a9a6e93f8 100644
--- a/src/MESONT/angle_mesocnt.h
+++ b/src/MESONT/angle_mesocnt.h
@@ -27,7 +27,6 @@ class AngleMesoCNT : public Angle {
   AngleMesoCNT(class LAMMPS *);
   ~AngleMesoCNT() override;
   void compute(int, int) override;
-  void settings(int, char **) override;
   void coeff(int, char **) override;
   void init_style() override;
   double equilibrium_angle(int) override;
@@ -37,8 +36,8 @@ class AngleMesoCNT : public Angle {
   double single(int, int, int, int) override;
 
  protected:
-  bool buckling;
 
+  bool *buckling;
   double *kh, *kb, *thetab, *theta0;
 
   virtual void allocate();

From a5a6f32aff01dd57b1078f85f62c244c790f3d5c Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 15 Jul 2022 17:45:19 +0200
Subject: [PATCH 077/443] removed print statement in angle_mesocnt

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

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index 55eb991b28..d57af9bd08 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -269,8 +269,6 @@ void AngleMesoCNT::coeff(int narg, char **arg)
     thetab_one = 180.0;
   }
   
-  printf("parameters: %d %f %f %f\n", buckling_one, kh_one, kb_one, thetab_one);
-
   if (!allocated) allocate();
 
   int ilo, ihi;

From a0f3994ffa40540d20caaf543aaf0cd9b247a9b1 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 15 Jul 2022 21:24:46 +0200
Subject: [PATCH 078/443] added mesocnt bond type as wrapper for harmonic bond
 with automatic parametrisation

---
 src/MESONT/angle_mesocnt.cpp |   3 +-
 src/MESONT/bond_mesocnt.cpp  | 116 +++++++++++++++++++++++++++++++++++
 src/MESONT/bond_mesocnt.h    |  35 +++++++++++
 3 files changed, 153 insertions(+), 1 deletion(-)
 create mode 100644 src/MESONT/bond_mesocnt.cpp
 create mode 100644 src/MESONT/bond_mesocnt.h

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index d57af9bd08..8dfe856942 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -36,6 +36,7 @@ static constexpr double A_CC = 1.421;
 
 AngleMesoCNT::AngleMesoCNT(LAMMPS *_lmp) : Angle(_lmp)
 {
+  buckling = nullptr;
   kh = nullptr;
   kb = nullptr;
   thetab = nullptr;
@@ -260,7 +261,7 @@ void AngleMesoCNT::coeff(int narg, char **arg)
     }
   }
   else
-    error->all(FLERR, "Unknown preset in in angle coefficients");
+    error->all(FLERR, "Unknown preset in angle coefficients");
 
   // set safe default values for buckling parameters if buckling is disabled
 
diff --git a/src/MESONT/bond_mesocnt.cpp b/src/MESONT/bond_mesocnt.cpp
new file mode 100644
index 0000000000..ca889bfac7
--- /dev/null
+++ b/src/MESONT/bond_mesocnt.cpp
@@ -0,0 +1,116 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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 "bond_mesocnt.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+static constexpr double A_CC = 1.421;
+
+/* ---------------------------------------------------------------------- */
+
+BondMesoCNT::BondMesoCNT(LAMMPS *_lmp) : BondHarmonic(_lmp)
+{
+  born_matrix_enable = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+BondMesoCNT::~BondMesoCNT()
+{
+  if (allocated && !copymode) {
+    memory->destroy(setflag);
+    memory->destroy(k);
+    memory->destroy(r0);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void BondMesoCNT::coeff(int narg, char **arg)
+{
+  if (narg < 1) error->all(FLERR, "Incorrect args for bond coefficients");
+  
+  // units, eV to energy unit conversion
+  
+  double ang = force->angstrom;
+  double eunit;
+  if (strcmp(update->unit_style, "lj") == 0)
+    error->all(FLERR, "Angle style mesocnt does not support lj units");
+  else if (strcmp(update->unit_style, "real") == 0)
+    eunit = 23.06054966;
+  else if (strcmp(update->unit_style, "metal") == 0)
+    eunit = 1.0;
+  else if (strcmp(update->unit_style, "si") == 0)
+    eunit = 1.6021765e-19;
+  else if (strcmp(update->unit_style, "cgs") == 0)
+    eunit = 1.6021765e-12;
+  else if (strcmp(update->unit_style, "electron") == 0)
+    eunit = 3.674932248e-2;
+  else if (strcmp(update->unit_style, "micro") == 0)
+    eunit = 1.6021765e-4;
+  else if (strcmp(update->unit_style, "nano") == 0)
+    eunit = 1.6021765e2;
+  else
+    error->all(FLERR, "Angle style mesocnt does not recognize this units style");
+
+  // set parameters
+
+  double k_one, r0_one;
+  if (strcmp(arg[1], "custom") == 0) {
+    if (narg != 4) error->all(FLERR, "Incorrect args for custom bond coefficients");
+    k_one = utils::numeric(FLERR, arg[2], false, lmp);
+    r0_one = utils::numeric(FLERR, arg[3], false, lmp);
+  }
+  else if (strcmp(arg[1], "C") == 0) {
+    if (narg != 5) error->all(FLERR, "Incorrect args for 'C' preset in bond coefficients");
+    int n = utils::inumeric(FLERR, arg[2], false, lmp);
+    int m = utils::inumeric(FLERR, arg[3], false, lmp);
+    r0_one = utils::numeric(FLERR, arg[4], false, lmp);
+    
+    double r_ang = sqrt(3.0 * (n*n + n*m + m*m)) * A_CC / MY_2PI;
+    k_one = 0.5 * (86.64 + 100.56 * r_ang) * eunit / (ang * r0_one);
+  }
+  else
+    error->all(FLERR, "Unknown preset in bond  coefficients");
+
+  if (!allocated) allocate();
+
+  int ilo, ihi;
+  utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    k[i] = k_one;
+    r0[i] = r0_one;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR, "Incorrect args for bond coefficients");
+}
diff --git a/src/MESONT/bond_mesocnt.h b/src/MESONT/bond_mesocnt.h
new file mode 100644
index 0000000000..6cd3f468af
--- /dev/null
+++ b/src/MESONT/bond_mesocnt.h
@@ -0,0 +1,35 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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 BOND_CLASS
+BondStyle(mesocnt,BondMesoCNT);
+#else
+
+#ifndef LMP_BOND_MESOCNT_H
+#define LMP_BOND_MESOCNT_H
+
+#include "bond_harmonic.h"
+
+namespace LAMMPS_NS {
+
+class BondMesoCNT : public BondHarmonic {
+ public:
+  BondMesoCNT(class LAMMPS *);
+  ~BondMesoCNT() override;
+  void coeff(int, char **) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif

From a99d0aa28e7c8037ad96ddee57f56f53989f4bf4 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 18 Jul 2022 11:39:02 +0200
Subject: [PATCH 079/443] added error messages for special_lj and comm vel

---
 src/MESONT/pair_mesocnt.cpp         |  2 ++
 src/MESONT/pair_mesocnt_viscous.cpp | 19 +++++++++++++++++++
 src/MESONT/pair_mesocnt_viscous.h   |  1 +
 3 files changed, 22 insertions(+)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 2251073b18..792f744339 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -756,6 +756,8 @@ void PairMesoCNT::init_style()
 {
   if (atom->tag_enable == 0) error->all(FLERR, "Pair style mesocnt requires atom IDs");
   if (force->newton_pair == 0) error->all(FLERR, "Pair style mesocnt requires newton pair on");
+  if (force->special_lj[1] == 0.0 || force->special_lj[2] == 0.0 || force->special_lj[3] == 0.0)
+    error->all(FLERR,"Pair mesocnt requires special_bond lj x y z to have non-zero x, y and z");
 
   // need a full neighbor list
 
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 06c2b38046..c58d6a6774 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -19,6 +19,7 @@
 #include "pair_mesocnt_viscous.h"
 
 #include "atom.h"
+#include "comm.h"
 #include "error.h"
 #include "force.h"
 #include "math_const.h"
@@ -747,6 +748,24 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
     for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairMesoCNTViscous::init_style()
+{
+  if (atom->tag_enable == 0) error->all(FLERR, "Pair style mesocnt/viscous requires atom IDs");
+  if (force->newton_pair == 0) error->all(FLERR, "Pair style mesocnt/viscous requires newton pair on");
+  if (force->special_lj[1] == 0.0 || force->special_lj[2] == 0.0 || force->special_lj[3] == 0.0)
+    error->all(FLERR,"Pair mesocnt/viscous requires special_bond lj x y z to have non-zero x, y and z");
+  if (comm->ghost_velocity == 0)
+    error->all(FLERR,"Pair mesocnt/viscous requires ghost atoms store velocity");
+
+  // need a full neighbor list
+
+  neighbor->add_request(this, NeighConst::REQ_FULL);
+}
+
 /* ----------------------------------------------------------------------
    weight for averaged friction from CNT chain
 ------------------------------------------------------------------------- */
diff --git a/src/MESONT/pair_mesocnt_viscous.h b/src/MESONT/pair_mesocnt_viscous.h
index 2027435da3..dc5a701e0b 100644
--- a/src/MESONT/pair_mesocnt_viscous.h
+++ b/src/MESONT/pair_mesocnt_viscous.h
@@ -27,6 +27,7 @@ class PairMesoCNTViscous : public PairMesoCNT {
 
   void compute(int, int) override;
   void coeff(int, char **) override;
+  void init_style() override;
 
  protected:
   double a1, a2, b2, vswitch;

From 00cecceab77989e57445a089b722c018302f4d69 Mon Sep 17 00:00:00 2001
From: Paulius Velesko <paulius.velesko@intel.com>
Date: Thu, 21 Jul 2022 03:55:53 +0000
Subject: [PATCH 080/443] gitignore

---
 .gitignore | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.gitignore b/.gitignore
index bd2d0ea705..0cc211ab09 100644
--- a/.gitignore
+++ b/.gitignore
@@ -55,3 +55,4 @@ out/RelWithDebInfo
 out/Release
 out/x86
 out/x64
+benchmark/*

From 7901a317c0d6f90bd8f3130c53789bd6f5c6b0ee Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 20 Jul 2022 16:01:53 -0400
Subject: [PATCH 081/443] Initial version of an LAMMPS older version code
 update guide

---
 doc/src/Developer.rst                       |   1 +
 doc/src/Developer_updating.rst              | 304 ++++++++++++++++++++
 doc/utils/sphinx-config/false_positives.txt |   4 +
 3 files changed, 309 insertions(+)
 create mode 100644 doc/src/Developer_updating.rst

diff --git a/doc/src/Developer.rst b/doc/src/Developer.rst
index bb10fcffd7..dc3fac94ce 100644
--- a/doc/src/Developer.rst
+++ b/doc/src/Developer.rst
@@ -17,6 +17,7 @@ of time and requests from the LAMMPS user community.
    Developer_flow
    Developer_write
    Developer_notes
+   Developer_updating
    Developer_plugins
    Developer_unittest
    Classes
diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst
new file mode 100644
index 0000000000..13e1772589
--- /dev/null
+++ b/doc/src/Developer_updating.rst
@@ -0,0 +1,304 @@
+Notes for updating code written for older LAMMPS versions
+---------------------------------------------------------
+
+This section documents how C++ source files that were written for an
+older version of LAMMPS need to be updated to be compatible with the
+current and future version(s).  Due to the active development of LAMMPS
+it is likely to always be incomplete.  Please contact developer@lammps.org
+in case you run across an issue that is not (yet) listed here.  Please
+also review the latest information about the LAMMPS :doc:`programming style
+conventions <Modify_style>`.
+
+Available topics in chronological order are:
+
+- `Rename of pack/unpack_comm() to pack/unpack_forward_comm()`_
+- `Use ev_init() to initialize variables derived from eflag and vflag`_
+- `Use utils::numeric() functions instead of force->numeric()`_
+- `Use utils::open_potential() function to open potential files`_
+- `Simplify customized error messages`_
+- `Use of "override" instead of "virtual"`_
+- `Simplified and more compact neighbor list requests`_
+
+----
+
+Rename of pack/unpack_comm() to pack/unpack_forward_comm()
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 8Aug2014
+
+In this change set the functions to pack data into communication buffers
+and to unpack data from communication buffers for :doc:`forward
+communications <Developer_comm_ops>` were renamed from ``pack_comm()``
+and ``unpack_comm()`` to ``pack_forward_comm()`` and
+``unpack_forward_comm()``, respectively.  Also the meaning of the return
+value of these functions was changed: rather than returning the number
+of items per atom stored in the buffer, now the total number of items
+added (or unpacked) needs to be returned.  Here is an example from the
+`PairEAM` class.  Of course the member function declaration in corresponding
+header file needs to be updated accordingly.
+
+Old:
+
+.. code-block:: C++
+
+   int PairEAM::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
+   {
+     int m = 0;
+     for (int i = 0; i < n; i++) {
+       int j = list[i];
+       buf[m++] = fp[j];
+     }
+     return 1;
+   }
+
+New:
+
+.. code-block:: C++
+
+   int PairEAM::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
+   {
+     int m = 0;
+     for (int i = 0; i < n; i++) {
+       int j = list[i];
+       buf[m++] = fp[j];
+     }
+     return m;
+   }
+
+.. note::
+
+   Because the various "pack" and "unpack" functions are defined in the
+   respective base classes as dummy functions doing nothing, and because
+   of the the name mismatch the custom versions in the derived class
+   will no longer be called, there will be no compilation error when
+   this change is not applied.  Only calculations will suddenly produce
+   incorrect results because the required forward communication calls
+   will cease to function correctly.
+
+Use ev_init() to initialize variables derived from eflag and vflag
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 29Mar2019
+
+There are several variables that need to be initialized based on
+the values of the "eflag" and "vflag" variables and since sometimes
+there are new bits added and new variables need to be set to 1 or 0.
+To make this consistent, across all styles, there is now an inline
+function ``ev_init(eflag, vflag)`` that makes those settings
+consistently and calls either ``ev_setup()`` or ``ev_unset()``.
+Example from a pair style:
+
+Old:
+
+.. code-block:: C++
+
+   if (eflag || vflag) ev_setup(eflag, vflag);
+   else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
+
+New:
+
+.. code-block:: C++
+
+   ev_init(eflag, vflag);
+
+Not applying this change will not cause a compilation error, but
+can lead to inconsistent behavior and incorrect tallying of
+energy or virial.
+
+Use utils::numeric() functions instead of force->numeric()
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 18Sep2020
+
+The "numeric()" conversion functions (including "inumeric()",
+"bnumeric()", and "tnumeric()") have been moved from the Force class to
+the utils namespace.  Also they take an additional argument that selects
+whether the ``Error::all()`` or ``Error::one()`` function should be
+called in case of an error.  The former should be used when *all* MPI
+processes call the conversion function and the latter *must* be used
+when they are called from only one or a subset of the MPI processes.
+
+Old:
+
+.. code-block:: C++
+
+    val = force->numeric(FLERR, arg[1]);
+    num = force->inumeric(FLERR, arg[2]);
+
+New:
+
+.. code-block:: C++
+
+    val = utils::numeric(FLERR, true, arg[1], lmp);
+    num = utils::inumeric(FLERR, false, arg[2], lmp);
+
+.. seealso::
+
+   :cpp:func:`utils::numeric() <LAMMPS_NS::utils::numeric>`,
+   :cpp:func:`utils::inumeric() <LAMMPS_NS::utils::inumeric>`,
+   :cpp:func:`utils::bnumeric() <LAMMPS_NS::utils::bnumeric>`,
+   :cpp:func:`utils::tnumeric() <LAMMPS_NS::utils::tnumeric>`
+
+Use utils::open_potential() function to open potential files
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 18Sep2020
+
+The :cpp:func:`utils::open_potential()
+<LAMMPS_NS::utils::open_potential>` function must be used to replace
+calls to ``force->open_potential()`` and should be used to replace
+``fopen()`` for opening potential files for reading.  The custom
+function does three additional steps compared to ``fopen()``: 1) it will
+try to parse the ``UNITS:`` and ``DATE:`` metadata will stop with an
+error on a units mismatch and will print the date info, if present, in
+the log file; 2) for pair styles that support it, it will set up
+possible automatic unit conversions based on the embedded unit
+information and LAMMPS' current units setting; 3) it will not only try
+to open a potential file at the given path, but will also search in the
+folders listed in the ``LAMMPS_POTENTIALS`` environment variable.  This
+allows to keep potential files in a common location instead of having to
+copy them around for simulations.
+
+Old:
+
+.. code-block:: C++
+
+   fp = force->open_potential(filename);
+   fp = fopen(filename, "r");
+
+New:
+
+.. code-block:: C++
+
+   fp = utils::open_potential(filename, lmp);
+
+Simplify customized error messages
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 14May2021
+
+Aided by features of the bundled {fmt} library, error messages now
+can have a variable number of arguments and the string will be interpreted
+as a {fmt} style format string so that custom error messages can be
+easily customized without having to use temporary buffers and ``sprintf()``.
+Example:
+
+Old:
+
+.. code-block:: C++
+
+   if (fptr == NULL) {
+     char str[128];
+     sprintf(str,"Cannot open AEAM potential file %s",filename);
+     error->one(FLERR,str);
+   }
+
+New:
+
+.. code-block:: C++
+
+   if (fptr == nullptr)
+     error->one(FLERR, "Cannot open AEAM potential file {}: {}", filename, utils::getsyserror());
+
+Use of "override" instead of "virtual"
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 17Feb2022
+
+Since LAMMPS requires C++11 we switched to use the "override" keyword
+instead of "virtual" to indicate polymorphism in derived classes.  This
+allows the C++ compiler to better detect inconsistencies when an
+override is intended or not.  Please note that "override" has to be
+added to **all** polymorph functions in derived classes and "virtual"
+*only* to the function in the base class (or the destructor).  Here is
+an example from the ``FixWallReflect`` class:
+
+Old:
+
+.. code-block:: C++
+
+   FixWallReflect(class LAMMPS *, int, char **);
+   virtual ~FixWallReflect();
+   int setmask();
+   void init();
+   void post_integrate();
+
+New:
+
+.. code-block:: C++
+
+   FixWallReflect(class LAMMPS *, int, char **);
+   ~FixWallReflect() override;
+   int setmask() override;
+   void init() override;
+   void post_integrate() override;
+
+This change set will neither cause a compilation failure, nor will it
+change functionality, but if you plan to submit the updated code for
+inclusion into the LAMMPS distribution, it will be requested for achieve
+a consistent :doc:`programming style <Modify_style>`.
+
+Simplified function names for forward and reverse communication
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 24Mar2022
+
+Rather then using the function name to distinguish between the different
+forward and reverse communication functions for styles, LAMMPS now uses
+the type of the "this" pointer argument.
+
+Old:
+
+.. code-block:: C++
+
+   comm->forward_comm_pair(this);
+   comm->forward_comm_fix(this);
+   comm->forward_comm_compute(this);
+   comm->forward_comm_dump(this);
+   comm->reverse_comm_pair(this);
+   comm->reverse_comm_fix(this);
+   comm->reverse_comm_compute(this);
+   comm->reverse_comm_dump(this);
+
+New:
+
+.. code-block:: C++
+
+   comm->forward_comm(this);
+   comm->reverse_comm(this);
+
+This change is required or else the code will not compile.
+
+Simplified and more compact neighbor list requests
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 24Mar2022
+
+This change set reduces the amount of code required to request a
+neighbor list.  It enforces consistency and no longer requires to change
+internal data of the request.  More information on neighbor list
+requests can be :doc:`found here <Developer_notes>`. Example from the
+``ComputeRDF`` class:
+
+Old:
+
+.. code-block:: C++
+
+   int irequest = neighbor->request(this,instance_me);
+   neighbor->requests[irequest]->pair = 0;
+   neighbor->requests[irequest]->compute = 1;
+   neighbor->requests[irequest]->occasional = 1;
+   if (cutflag) {
+     neighbor->requests[irequest]->cut = 1;
+     neighbor->requests[irequest]->cutoff = mycutneigh;
+   }
+
+New:
+
+.. code-block:: C++
+
+   auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL);
+   if (cutflag) req->set_cutoff(mycutneigh);
+
+Public access to the ``NeighRequest`` class data members has been
+removed so this update is *required* to avoid compilation failure.
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 9f6edbec4c..9006f99e50 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -291,6 +291,7 @@ blocksize
 blueviolet
 bn
 bni
+bnumeric
 bo
 Bochkarev
 Bochum
@@ -1482,6 +1483,7 @@ intra
 intralayer
 intramolecular
 ints
+inumeric
 inv
 invariants
 inversed
@@ -2706,6 +2708,7 @@ polydispersity
 polyelectrolyte
 polyhedra
 Polym
+polymorph
 polymorphism
 Ponder
 popen
@@ -3463,6 +3466,7 @@ tmin
 Tmin
 tmp
 tN
+tnumeric
 Tobias
 Toennies
 Tohoku

From 57616478940b8cd7b77eef5cfcdd730779923ed6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 22 Jul 2022 05:15:50 -0400
Subject: [PATCH 082/443] plug memory leak

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

diff --git a/src/GRANULAR/compute_contact_atom.cpp b/src/GRANULAR/compute_contact_atom.cpp
index 91511f57ec..b090fb8631 100644
--- a/src/GRANULAR/compute_contact_atom.cpp
+++ b/src/GRANULAR/compute_contact_atom.cpp
@@ -32,17 +32,16 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeContactAtom::ComputeContactAtom(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  contact(nullptr)
+    Compute(lmp, narg, arg), group2(nullptr), contact(nullptr)
 {
-  if (narg != 3 && narg != 4) error->all(FLERR,"Illegal compute contact/atom command");
+  if ((narg != 3) && (narg != 4)) error->all(FLERR, "Illegal compute contact/atom command");
 
   jgroup = group->find("all");
   jgroupbit = group->bitmask[jgroup];
   if (narg == 4) {
     group2 = utils::strdup(arg[3]);
     jgroup = group->find(group2);
-    if (jgroup == -1) error->all(FLERR, "Compute contact/atom group2 ID does not exist");
+    if (jgroup == -1) error->all(FLERR, "Compute contact/atom group2 ID {} does not exist", group2);
     jgroupbit = group->bitmask[jgroup];
   }
 
@@ -54,8 +53,7 @@ ComputeContactAtom::ComputeContactAtom(LAMMPS *lmp, int narg, char **arg) :
 
   // error checks
 
-  if (!atom->sphere_flag)
-    error->all(FLERR,"Compute contact/atom requires atom style sphere");
+  if (!atom->sphere_flag) error->all(FLERR, "Compute contact/atom requires atom style sphere");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -63,6 +61,7 @@ ComputeContactAtom::ComputeContactAtom(LAMMPS *lmp, int narg, char **arg) :
 ComputeContactAtom::~ComputeContactAtom()
 {
   memory->destroy(contact);
+  delete[] group2;
 }
 
 /* ---------------------------------------------------------------------- */

From c9c9139fd6fc2058b4b7ef78bfa528b0b111396f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 22 Jul 2022 05:21:13 -0400
Subject: [PATCH 083/443] fix off-by-one error and resulting out-of-bounds
 write access.

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

diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 0405971bdd..f487b8303f 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -1725,7 +1725,7 @@ void FixBondReact::inner_crosscheck_loop()
   int num_choices = 0;
   for (int i = 0; i < nfirst_neighs; i++) {
     if (type[(int)atom->map(xspecial[atom->map(glove[pion][1])][i])] == onemol->type[(int)onemol_xspecial[pion][neigh]-1]) {
-      if (num_choices > 5) { // here failed because too many identical first neighbors. but really no limit if situation arises
+      if (num_choices == 5) { // here failed because too many identical first neighbors. but really no limit if situation arises
         status = GUESSFAIL;
         return;
       }

From 48ad917d9e27156c426ad9f542ff4ac4fa208a4a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 22 Jul 2022 05:33:12 -0400
Subject: [PATCH 084/443] initialized pointers to null

---
 src/CG-SPICA/angle_spica.cpp             | 17 +++++++++++------
 src/CG-SPICA/pair_lj_spica.cpp           | 16 +++++++++-------
 src/CG-SPICA/pair_lj_spica_coul_long.cpp |  9 ++++++---
 3 files changed, 26 insertions(+), 16 deletions(-)

diff --git a/src/CG-SPICA/angle_spica.cpp b/src/CG-SPICA/angle_spica.cpp
index d25779d60c..ff19f29b75 100644
--- a/src/CG-SPICA/angle_spica.cpp
+++ b/src/CG-SPICA/angle_spica.cpp
@@ -21,17 +21,17 @@
 
 #include "angle_spica.h"
 
-#include <cmath>
 #include "atom.h"
-#include "neighbor.h"
-#include "pair.h"
-#include "domain.h"
 #include "comm.h"
+#include "domain.h"
+#include "error.h"
 #include "force.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "neighbor.h"
+#include "pair.h"
 
+#include <cmath>
 
 #include "lj_spica_common.h"
 
@@ -43,7 +43,12 @@ using namespace LJSPICAParms;
 
 /* ---------------------------------------------------------------------- */
 
-AngleSPICA::AngleSPICA(LAMMPS *lmp) : Angle(lmp) { repflag = 0;}
+AngleSPICA::AngleSPICA(LAMMPS *lmp) :
+    Angle(lmp), k(nullptr), theta0(nullptr), lj_type(nullptr), lj1(nullptr), lj2(nullptr),
+    lj3(nullptr), lj4(nullptr), rminsq(nullptr), emin(nullptr)
+{
+  repflag = 0;
+}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/CG-SPICA/pair_lj_spica.cpp b/src/CG-SPICA/pair_lj_spica.cpp
index 6a14d12146..32af30cd2b 100644
--- a/src/CG-SPICA/pair_lj_spica.cpp
+++ b/src/CG-SPICA/pair_lj_spica.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -19,15 +18,15 @@
 
 #include "pair_lj_spica.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
-#include "force.h"
-#include "neigh_list.h"
-#include "memory.h"
 #include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
 
+#include <cmath>
+#include <cstring>
 
 #define LMP_NEED_SPICA_FIND_LJ_TYPE 1
 #include "lj_spica_common.h"
@@ -37,7 +36,9 @@ using namespace LJSPICAParms;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJSPICA::PairLJSPICA(LAMMPS *lmp) : Pair(lmp)
+PairLJSPICA::PairLJSPICA(LAMMPS *lmp) :
+    Pair(lmp), lj_type(nullptr), cut(nullptr), epsilon(nullptr), sigma(nullptr), lj1(nullptr),
+    lj2(nullptr), lj3(nullptr), lj4(nullptr), offset(nullptr), rminsq(nullptr), emin(nullptr)
 {
   respa_enable = 0;
   single_enable = 1;
@@ -71,6 +72,7 @@ PairLJSPICA::~PairLJSPICA()
   }
 }
 
+// clang-format off
 /* ---------------------------------------------------------------------- */
 
 void PairLJSPICA::compute(int eflag, int vflag)
diff --git a/src/CG-SPICA/pair_lj_spica_coul_long.cpp b/src/CG-SPICA/pair_lj_spica_coul_long.cpp
index 416561c3a1..9b32f8eafb 100644
--- a/src/CG-SPICA/pair_lj_spica_coul_long.cpp
+++ b/src/CG-SPICA/pair_lj_spica_coul_long.cpp
@@ -46,7 +46,10 @@ using namespace LJSPICAParms;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJSPICACoulLong::PairLJSPICACoulLong(LAMMPS *lmp) : Pair(lmp)
+PairLJSPICACoulLong::PairLJSPICACoulLong(LAMMPS *lmp) :
+    Pair(lmp), lj_type(nullptr), cut_lj(nullptr), cut_ljsq(nullptr),
+    epsilon(nullptr), sigma(nullptr), lj1(nullptr), lj2(nullptr), lj3(nullptr),
+    lj4(nullptr), offset(nullptr), rminsq(nullptr), emin(nullptr)
 {
   ewaldflag = pppmflag = 1;
   respa_enable = 0;
@@ -550,8 +553,8 @@ void PairLJSPICACoulLong::write_data_all(FILE *fp)
 
 /* ---------------------------------------------------------------------- */
 
-double PairLJSPICACoulLong::single(int i, int j, int itype, int jtype, double rsq, double factor_coul,
-                                 double factor_lj, double &fforce)
+double PairLJSPICACoulLong::single(int i, int j, int itype, int jtype, double rsq,
+                                   double factor_coul, double factor_lj, double &fforce)
 {
   double r2inv, r, grij, expm2, t, erfc, prefactor;
   double fraction, table, forcecoul, forcelj, phicoul, philj;

From 40920ac6e14e29477e779666f065e14c38c5bb4d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 22 Jul 2022 12:41:43 -0400
Subject: [PATCH 085/443] improved error messages for duplicate or missing
 entries in manybody potential files

---
 src/INTERLAYER/pair_drip.cpp                   | 8 ++++++--
 src/INTERLAYER/pair_ilp_graphene_hbn.cpp       | 8 ++++----
 src/INTERLAYER/pair_kolmogorov_crespi_full.cpp | 8 ++++++--
 src/INTERLAYER/pair_kolmogorov_crespi_z.cpp    | 8 ++++++--
 src/INTERLAYER/pair_lebedeva_z.cpp             | 6 ++++--
 src/KSPACE/pair_coul_streitz.cpp               | 4 ++--
 src/MANYBODY/pair_comb.cpp                     | 6 ++++--
 src/MANYBODY/pair_comb3.cpp                    | 6 ++++--
 src/MANYBODY/pair_edip.cpp                     | 8 ++++++--
 src/MANYBODY/pair_edip_multi.cpp               | 6 ++++--
 src/MANYBODY/pair_extep.cpp                    | 6 ++++--
 src/MANYBODY/pair_gw.cpp                       | 6 ++++--
 src/MANYBODY/pair_nb3b_harmonic.cpp            | 8 ++++++--
 src/MANYBODY/pair_sw.cpp                       | 6 ++++--
 src/MANYBODY/pair_tersoff.cpp                  | 6 ++++--
 src/MANYBODY/pair_tersoff_mod.cpp              | 6 ++++--
 src/MANYBODY/pair_tersoff_table.cpp            | 6 ++++--
 src/MANYBODY/pair_threebody_table.cpp          | 8 ++++++--
 src/MANYBODY/pair_vashishta.cpp                | 6 ++++--
 src/MISC/pair_agni.cpp                         | 4 ++--
 20 files changed, 88 insertions(+), 42 deletions(-)

diff --git a/src/INTERLAYER/pair_drip.cpp b/src/INTERLAYER/pair_drip.cpp
index 2bd6a16e8c..e7b340c516 100644
--- a/src/INTERLAYER/pair_drip.cpp
+++ b/src/INTERLAYER/pair_drip.cpp
@@ -256,11 +256,15 @@ void PairDRIP::read_file(char *filename)
       int n = -1;
       for (int m = 0; m < nparams; m++) {
         if (i == params[m].ielement && j == params[m].jelement) {
-          if (n >= 0) error->all(FLERR, "DRIP potential file has duplicate entry");
+          if (n >= 0)
+            error->all(FLERR, "DRIP potential file has a duplicate entry for: {} {}", elements[i],
+                       elements[j]);
           n = m;
         }
       }
-      if (n < 0) error->all(FLERR, "Potential file is missing an entry");
+      if (n < 0)
+        error->all(FLERR, "Potential file is missing an entry for: {} {}", elements[i],
+                   elements[j]);
       elem2param[i][j] = n;
     }
   }
diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
index 8e502a9f1f..49b2adbd33 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
@@ -313,14 +313,14 @@ void PairILPGrapheneHBN::read_file(char *filename)
       for (int m = 0; m < nparams; m++) {
         if (i == params[m].ielement && j == params[m].jelement) {
           if (n >= 0)
-            error->all(FLERR, "{} potential file {} has a duplicate entry", variant_map[variant],
-                       filename);
+            error->all(FLERR, "{} potential file {} has a duplicate entry for: {} {}",
+                       variant_map[variant], filename, elements[i], elements[j]);
           n = m;
         }
       }
       if (n < 0)
-        error->all(FLERR, "{} potential file {} is missing an entry", variant_map[variant],
-                   filename);
+        error->all(FLERR, "{} potential file {} is missing an entry for: {} {}",
+                   variant_map[variant], filename, elements[i], elements[j]);
       elem2param[i][j] = n;
       cutILPsq[i][j] = params[n].rcut * params[n].rcut;
     }
diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
index 0c005d53a2..116018f18a 100644
--- a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
+++ b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
@@ -289,11 +289,15 @@ void PairKolmogorovCrespiFull::read_file(char *filename)
       int n = -1;
       for (int m = 0; m < nparams; m++) {
         if (i == params[m].ielement && j == params[m].jelement) {
-          if (n >= 0) error->all(FLERR, "KC potential file has duplicate entry");
+          if (n >= 0)
+            error->all(FLERR, "KC potential file has a duplicate entry for: {} {}", elements[i],
+                       elements[j]);
           n = m;
         }
       }
-      if (n < 0) error->all(FLERR, "Potential file is missing an entry");
+      if (n < 0)
+        error->all(FLERR, "Potential file is missing an entry for: {} {}", elements[i],
+                   elements[j]);
       elem2param[i][j] = n;
       cutKCsq[i][j] = params[n].rcut * params[n].rcut;
     }
diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp b/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp
index 144e09cb50..a2abdc9a1c 100644
--- a/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp
+++ b/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp
@@ -379,11 +379,15 @@ void PairKolmogorovCrespiZ::read_file(char *filename)
       int n = -1;
       for (int m = 0; m < nparams; m++) {
         if (i == params[m].ielement && j == params[m].jelement) {
-          if (n >= 0) error->all(FLERR, "Potential file has duplicate entry");
+          if (n >= 0)
+            error->all(FLERR, "Potential file has a duplicate entry for: {} {}", elements[i],
+                       elements[j]);
           n = m;
         }
       }
-      if (n < 0) error->all(FLERR, "Potential file is missing an entry");
+      if (n < 0)
+        error->all(FLERR, "Potential file is missing an entry for: {} {}", elements[i],
+                   elements[j]);
       elem2param[i][j] = n;
     }
   }
diff --git a/src/INTERLAYER/pair_lebedeva_z.cpp b/src/INTERLAYER/pair_lebedeva_z.cpp
index 95e23d3348..0c2c285504 100644
--- a/src/INTERLAYER/pair_lebedeva_z.cpp
+++ b/src/INTERLAYER/pair_lebedeva_z.cpp
@@ -376,11 +376,13 @@ void PairLebedevaZ::read_file(char *filename)
       int n = -1;
       for (int m = 0; m < nparams; m++) {
         if (i == params[m].ielement && j == params[m].jelement) {
-          if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+          if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {}",
+                                 elements[i], elements[j]);
           n = m;
         }
       }
-      if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+      if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {}",
+                            elements[i], elements[j]);
       elem2param[i][j] = n;
     }
   }
diff --git a/src/KSPACE/pair_coul_streitz.cpp b/src/KSPACE/pair_coul_streitz.cpp
index f388f4cc88..d0ad285f31 100644
--- a/src/KSPACE/pair_coul_streitz.cpp
+++ b/src/KSPACE/pair_coul_streitz.cpp
@@ -253,11 +253,11 @@ void PairCoulStreitz::setup_params()
     n = -1;
     for (m = 0; m < nparams; m++) {
       if (i == params[m].ielement) {
-        if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+        if (n >= 0) error->all(FLERR,"Potential file has duplicate entry for: {}", elements[i]);
         n = m;
       }
     }
-    if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+    if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {}", elements[i]);
     elem1param[i] = n;
   }
 
diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp
index 90e2d72512..ddaf378445 100644
--- a/src/MANYBODY/pair_comb.cpp
+++ b/src/MANYBODY/pair_comb.cpp
@@ -687,11 +687,13 @@ void PairComb::setup_params()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp
index 7c126bf8ab..e5ea235363 100644
--- a/src/MANYBODY/pair_comb3.cpp
+++ b/src/MANYBODY/pair_comb3.cpp
@@ -642,11 +642,13 @@ void PairComb3::setup_params()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_edip.cpp b/src/MANYBODY/pair_edip.cpp
index 8becba670b..87ccf9b18a 100644
--- a/src/MANYBODY/pair_edip.cpp
+++ b/src/MANYBODY/pair_edip.cpp
@@ -871,11 +871,15 @@ void PairEDIP::setup_params()
         n = -1;
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement && k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR, "Potential file has duplicate entry");
+            if (n >= 0)
+              error->all(FLERR, "Potential file has a duplicate entry for: {} {} {}", elements[i],
+                         elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR, "Potential file is missing an entry");
+        if (n < 0)
+          error->all(FLERR, "Potential file is missing an entry for: {} {} {}", elements[i],
+                     elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_edip_multi.cpp b/src/MANYBODY/pair_edip_multi.cpp
index 4710dcce0a..cb50426033 100644
--- a/src/MANYBODY/pair_edip_multi.cpp
+++ b/src/MANYBODY/pair_edip_multi.cpp
@@ -687,11 +687,13 @@ void PairEDIPMulti::setup()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_extep.cpp b/src/MANYBODY/pair_extep.cpp
index 7f6d266050..f8446e16eb 100644
--- a/src/MANYBODY/pair_extep.cpp
+++ b/src/MANYBODY/pair_extep.cpp
@@ -696,11 +696,13 @@ void PairExTeP::setup()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp
index 3e948880ca..ba315bdf70 100644
--- a/src/MANYBODY/pair_gw.cpp
+++ b/src/MANYBODY/pair_gw.cpp
@@ -427,11 +427,13 @@ void PairGW::setup_params()
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
             if (n >= 0)
-              error->all(FLERR,"Potential file has duplicate entry");
+              error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                         elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp
index d74c504aea..3b25ac00a3 100644
--- a/src/MANYBODY/pair_nb3b_harmonic.cpp
+++ b/src/MANYBODY/pair_nb3b_harmonic.cpp
@@ -314,11 +314,15 @@ void PairNb3bHarmonic::setup_params()
         n = -1;
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement && k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR, "Potential file has duplicate entry");
+            if (n >= 0)
+              error->all(FLERR, "Potential file has a duplicate entry for: {} {} {}", elements[i],
+                         elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR, "Potential file is missing an entry");
+        if (n < 0)
+          error->all(FLERR, "Potential file is missing an entry for: {} {} {}", elements[i],
+                     elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index de2a7ac8d6..ce1f8193fd 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -438,11 +438,13 @@ void PairSW::setup_params()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp
index 37ea0bfebf..8b4a51ae95 100644
--- a/src/MANYBODY/pair_tersoff.cpp
+++ b/src/MANYBODY/pair_tersoff.cpp
@@ -543,11 +543,13 @@ void PairTersoff::setup_params()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp
index bc34edfb75..f2edf81ba5 100644
--- a/src/MANYBODY/pair_tersoff_mod.cpp
+++ b/src/MANYBODY/pair_tersoff_mod.cpp
@@ -177,11 +177,13 @@ void PairTersoffMOD::setup_params()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_tersoff_table.cpp b/src/MANYBODY/pair_tersoff_table.cpp
index dee1fd3237..421d2c1e14 100644
--- a/src/MANYBODY/pair_tersoff_table.cpp
+++ b/src/MANYBODY/pair_tersoff_table.cpp
@@ -896,11 +896,13 @@ void PairTersoffTable::setup_params()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_threebody_table.cpp b/src/MANYBODY/pair_threebody_table.cpp
index 2f4bc83f5a..044f69a8da 100644
--- a/src/MANYBODY/pair_threebody_table.cpp
+++ b/src/MANYBODY/pair_threebody_table.cpp
@@ -403,11 +403,15 @@ void PairThreebodyTable::setup_params()
         n = -1;
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement && k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR, "Potential file has duplicate entry");
+            if (n >= 0)
+              error->all(FLERR, "Potential file has a duplicate entry for: {} {} {}", elements[i],
+                         elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR, "Potential file is missing an entry");
+        if (n < 0)
+          error->all(FLERR, "Potential file is missing an entry for: {} {} {}", elements[i],
+                     elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp
index 6ce6c6f59a..30855fa6da 100644
--- a/src/MANYBODY/pair_vashishta.cpp
+++ b/src/MANYBODY/pair_vashishta.cpp
@@ -410,11 +410,13 @@ void PairVashishta::setup_params()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MISC/pair_agni.cpp b/src/MISC/pair_agni.cpp
index 46cc630f2d..ee744173fc 100644
--- a/src/MISC/pair_agni.cpp
+++ b/src/MISC/pair_agni.cpp
@@ -406,11 +406,11 @@ void PairAGNI::setup_params()
     n = -1;
     for (m = 0; m < nparams; m++) {
       if (i == params[m].ielement) {
-        if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+        if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {}", elements[i]);
         n = m;
       }
     }
-    if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+    if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {}", elements[i]);
     elem1param[i] = n;
   }
 

From cdf600b8cd81354d859b38e91165bf1c5401c795 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 22 Jul 2022 14:34:09 -0400
Subject: [PATCH 086/443] update description

---
 doc/src/Developer_updating.rst | 36 ++++++++++++++++++++++++++--------
 1 file changed, 28 insertions(+), 8 deletions(-)

diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst
index 13e1772589..f33632d91a 100644
--- a/doc/src/Developer_updating.rst
+++ b/doc/src/Developer_updating.rst
@@ -1,16 +1,21 @@
 Notes for updating code written for older LAMMPS versions
 ---------------------------------------------------------
 
-This section documents how C++ source files that were written for an
-older version of LAMMPS need to be updated to be compatible with the
-current and future version(s).  Due to the active development of LAMMPS
-it is likely to always be incomplete.  Please contact developer@lammps.org
-in case you run across an issue that is not (yet) listed here.  Please
-also review the latest information about the LAMMPS :doc:`programming style
-conventions <Modify_style>`.
+This section documents how C++ source files that are available *outside
+of the LAMMPS source distribution* (e.g. in external USER packages or as
+source files provided as a supplement to a publication) that are written
+for an older version of LAMMPS and thus need to be updated to be
+compatible with the current version of LAMMPS.  Due to the active
+development of LAMMPS it is likely to always be incomplete.  Please
+contact developer@lammps.org in case you run across an issue that is not
+(yet) listed here.  Please also review the latest information about the
+LAMMPS :doc:`programming style conventions <Modify_style>`, especially
+if you are considering to submit the updated version for inclusion into
+the LAMMPS distribution.
 
-Available topics in chronological order are:
+Available topics in mostly chronological order are:
 
+- `Setting flags in the constructor`_
 - `Rename of pack/unpack_comm() to pack/unpack_forward_comm()`_
 - `Use ev_init() to initialize variables derived from eflag and vflag`_
 - `Use utils::numeric() functions instead of force->numeric()`_
@@ -21,6 +26,21 @@ Available topics in chronological order are:
 
 ----
 
+Setting flags in the constructor
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+As LAMMPS gains additional functionality, new flags may need to be set
+in the constructor or a class to signal compatibility with such features.
+Most of the time the defaults are chosen conservatively, but sometimes
+the conservative choice is the uncommon choice, and then those settings
+need to be made when updating code.
+
+Pair styles:
+
+  - ``manybody_flag``: set to 1 if your pair style is not pair-wise additive
+  - ``restartinfo``: set to 0 if your pair style does not store data in restart files
+
+
 Rename of pack/unpack_comm() to pack/unpack_forward_comm()
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 

From 87d1aef54360c2a2cea44dbfcbff818a0f0f6b1a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 24 Jul 2022 18:12:04 -0400
Subject: [PATCH 087/443] clarify whom to contact with questions about
 pre-built binaries. update ubuntu info

---
 doc/src/Install.rst       |  18 ++++--
 doc/src/Install_conda.rst |   7 ++
 doc/src/Install_linux.rst | 130 ++++++++++++++++----------------------
 3 files changed, 76 insertions(+), 79 deletions(-)

diff --git a/doc/src/Install.rst b/doc/src/Install.rst
index 157bd32208..04e5333fea 100644
--- a/doc/src/Install.rst
+++ b/doc/src/Install.rst
@@ -3,10 +3,20 @@ Install LAMMPS
 
 You can download LAMMPS as an executable or as source code.
 
-With source code, you also have to :doc:`build LAMMPS <Build>`.  But you
-have more flexibility as to what features to include or exclude in the
-build.  If you plan to :doc:`modify or extend LAMMPS <Modify>`, then you
-need the source code.
+When downloading the LAMMPS source code, you also have to :doc:`build
+LAMMPS <Build>`.  But you have more flexibility as to what features to
+include or exclude in the build.  When you download and install
+pre-compiled LAMMPS executables, you are limited to install which
+version of LAMMPS is available and which features are included of these
+builds.  If you plan to :doc:`modify or extend LAMMPS <Modify>`, then
+you **must** build LAMMPS from the source code.
+
+.. note::
+
+   If you have questions about the pre-compiled LAMMPS executables, you
+   need to contact the people preparing those executables.  The LAMMPS
+   developers have no control over their choices of how they configure
+   and build their packages and when they update them.
 
 .. toctree::
    :maxdepth: 1
diff --git a/doc/src/Install_conda.rst b/doc/src/Install_conda.rst
index 972c09d7d3..efb7b6146a 100644
--- a/doc/src/Install_conda.rst
+++ b/doc/src/Install_conda.rst
@@ -38,3 +38,10 @@ up the Conda capability.
 .. _openkim: https://openkim.org
 .. _conda: https://docs.conda.io/en/latest/index.html
 .. _mini_conda_install: https://docs.conda.io/en/latest/miniconda.html
+
+.. note::
+
+   If you have questions about these pre-compiled LAMMPS executables,
+   you need to contact the people preparing those packages.  The LAMMPS
+   developers have no control over their choices of how they configure
+   and build their packages and when they update them.
diff --git a/doc/src/Install_linux.rst b/doc/src/Install_linux.rst
index bc44fe3b07..15a244f117 100644
--- a/doc/src/Install_linux.rst
+++ b/doc/src/Install_linux.rst
@@ -3,13 +3,19 @@ Download an executable for Linux
 
 Binaries are available for different versions of Linux:
 
-| :ref:`Pre-built Ubuntu Linux executables <ubuntu>`
-| :ref:`Pre-built Fedora Linux executables <fedora>`
-| :ref:`Pre-built EPEL Linux executables (RHEL, CentOS) <epel>`
-| :ref:`Pre-built OpenSuse Linux executables <opensuse>`
-| :ref:`Gentoo Linux executable <gentoo>`
-| :ref:`Arch Linux build-script <arch>`
-|
+- :ref:`Pre-built Ubuntu Linux executables <ubuntu>`
+- :ref:`Pre-built Fedora Linux executables <fedora>`
+- :ref:`Pre-built EPEL Linux executables (RHEL, CentOS) <epel>`
+- :ref:`Pre-built OpenSuse Linux executables <opensuse>`
+- :ref:`Gentoo Linux executable <gentoo>`
+- :ref:`Arch Linux build-script <arch>`
+
+.. note::
+
+   If you have questions about these pre-compiled LAMMPS executables,
+   you need to contact the people preparing those packages.  The LAMMPS
+   developers have no control over their choices of how they configure
+   and build their packages and when they update them.
 
 ----------
 
@@ -18,41 +24,28 @@ Binaries are available for different versions of Linux:
 Pre-built Ubuntu Linux executables
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
-A pre-built LAMMPS executable suitable for running on the latest
-Ubuntu Linux versions, can be downloaded as a Debian package.  This
-allows you to install LAMMPS with a single command, and stay
-up-to-date with the current stable version of LAMMPS by simply updating
-your operating system.  Please note, that the repository below offers
-two LAMMPS packages, ``lammps-daily`` and ``lammps-stable``.  The
-LAMMPS developers recommend to use the ``lammps-stable`` package for
-any production simulations.  The ``lammps-daily`` package is built
-from the LAMMPS development sources, and those versions may have known
-issues and bugs when new features are added and the software has not
-undergone full release testing.
-
-To install the appropriate personal-package archives (PPAs), do the
-following once:
-
-.. code-block:: bash
-
-   $ sudo add-apt-repository ppa:gladky-anton/lammps
-   $ sudo add-apt-repository ppa:openkim/latest
-   $ sudo apt-get update
+A pre-built LAMMPS executable suitable for running on the latest Ubuntu
+Linux versions, can be downloaded as a Debian package.  This allows you
+to install LAMMPS with a single command, and stay (mostly) up-to-date
+with the current stable version of LAMMPS by simply updating your
+operating system.
 
 To install LAMMPS do the following once:
 
 .. code-block:: bash
 
-   $ sudo apt-get install lammps-stable
+   $ sudo apt-get install lammps
 
-This downloads an executable named ``lmp_stable`` to your box, which
-can then be used in the usual way to run input scripts:
+This downloads an executable named ``lmp`` to your box and multiple
+packages with supporting data, examples and libraries as well as any
+missing dependencies.  This executable can then be used in the usual way
+to run input scripts:
 
 .. code-block:: bash
 
-   $ lmp_stable -in in.lj
+   $ lmp -in in.lj
 
-To update LAMMPS to the most current stable version, do the following:
+To update LAMMPS to the latest packaged version, do the following:
 
 .. code-block:: bash
 
@@ -60,44 +53,24 @@ To update LAMMPS to the most current stable version, do the following:
 
 which will also update other packages on your system.
 
-To get a copy of the current documentation and examples:
-
-.. code-block:: bash
-
-   $ sudo apt-get install lammps-stable-doc
-
-which will download the doc files in
-``/usr/share/doc/lammps-stable-doc/doc`` and example problems in
-``/usr/share/doc/lammps-doc/examples``.
-
-To get a copy of the current potentials files:
-
-.. code-block:: bash
-
-   $ sudo apt-get install lammps-stable-data
-
-which will download the potentials files to
-``/usr/share/lammps-stable/potentials``.  The ``lmp_stable`` binary is
-hard-coded to look for potential files in this directory (it does not
-use the ``LAMMPS_POTENTIALS`` environment variable, as described
-in :doc:`pair_coeff <pair_coeff>` command).
-
-The ``lmp_stable`` binary is built with the :ref:`KIM package <kim>` which
-results in the above command also installing the ``kim-api`` binaries when LAMMPS
-is installed.  In order to use potentials from `openkim.org <openkim_>`_, you
-can install the ``openkim-models`` package
+The ``lmp`` binary is built with the :ref:`KIM package <kim>` included,
+which results in the above command also installing the ``kim-api``
+binaries when LAMMPS is installed.  In order to use potentials from
+`openkim.org <openkim_>`_, you can also install the ``openkim-models``
+package
 
 .. code-block:: bash
 
    $ sudo apt-get install openkim-models
 
+Or use the KIM-API commands to download and install individual models.
 To un-install LAMMPS, do the following:
 
 .. code-block:: bash
 
-   $ sudo apt-get remove lammps-stable
+   $ sudo apt-get remove lammps
 
-Please use ``lmp_stable -help`` to see which compilation options, packages,
+Please use ``lmp -help`` to see which compilation options, packages,
 and styles are included in the binary.
 
 Thanks to Anton Gladky (gladky.anton at gmail.com) for setting up this
@@ -110,21 +83,21 @@ Ubuntu package capability.
 Pre-built Fedora Linux executables
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
-Pre-built LAMMPS packages for stable releases are available
-in the Fedora Linux distribution as of version 28. The packages
-can be installed via the dnf package manager. There are 3 basic
-varieties (lammps = no MPI, lammps-mpich = MPICH MPI library,
-lammps-openmpi = OpenMPI MPI library) and for each support for
-linking to the C library interface (lammps-devel, lammps-mpich-devel,
-lammps-openmpi-devel), the header for compiling programs using
-the C library interface (lammps-headers), and the LAMMPS python
-module for Python 3. All packages can be installed at the same
-time and the name of the LAMMPS executable is ``lmp`` and ``lmp_openmpi``
-or ``lmp_mpich`` respectively.  By default, ``lmp`` will refer to the
-serial executable, unless one of the MPI environment modules is loaded
-(``module load mpi/mpich-x86_64`` or ``module load mpi/openmpi-x86_64``).
-Then the corresponding parallel LAMMPS executable can be used.
-The same mechanism applies when loading the LAMMPS python module.
+Pre-built LAMMPS packages for stable releases are available in the
+Fedora Linux distribution as of Fedora version 28. The packages can be
+installed via the dnf package manager. There are 3 basic varieties
+(lammps = no MPI, lammps-mpich = MPICH MPI library, lammps-openmpi =
+OpenMPI MPI library) and for each support for linking to the C library
+interface (lammps-devel, lammps-mpich-devel, lammps-openmpi-devel), the
+header for compiling programs using the C library interface
+(lammps-headers), and the LAMMPS python module for Python 3. All
+packages can be installed at the same time and the name of the LAMMPS
+executable is ``lmp`` and ``lmp_openmpi`` or ``lmp_mpich`` respectively.
+By default, ``lmp`` will refer to the serial executable, unless one of
+the MPI environment modules is loaded (``module load mpi/mpich-x86_64``
+or ``module load mpi/openmpi-x86_64``).  Then the corresponding parallel
+LAMMPS executable can be used.  The same mechanism applies when loading
+the LAMMPS python module.
 
 To install LAMMPS with OpenMPI and run an input ``in.lj`` with 2 CPUs do:
 
@@ -273,3 +246,10 @@ Alternatively, you may use an AUR helper to install these packages.
 
 Note that the AUR provides build-scripts that download the source and
 the build the package on your machine.
+
+.. note::
+
+   It looks like the Arch Linux AUR repository build scripts for LAMMPS
+   have not been updated since the 29 October 2020 version.  You may want
+   to consider installing a more current version of LAMMPS from source
+   directly.

From 762e79c49dcd4309629fe5a97b5f4cdc1d0b4ade Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 25 Jul 2022 08:56:51 -0400
Subject: [PATCH 088/443] initialize possibly uninitialized variabled

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

diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index f0670ea8c6..b8020cb513 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -499,6 +499,18 @@ void PairAmoeba::polar_real()
             urc3[k] = rc3[k] * factor_uscale;
             urc5[k] = rc5[k] * factor_uscale;
           }
+        } else {
+          // avoid uninitialized data access when damp == 0.0
+          psc3 = psc5 = psc7 = dsc3 = dsc5 = dsc7 = usc3 = usc5 = 0.0;
+          psr3 = psr5 = psr7 = dsr3 = dsr5 = dsr7 = usr5 = 0.0;
+          prc3[0] = prc3[1] = prc3[2] = 0.0;
+          drc3[0] = drc3[1] = drc3[2] = 0.0;
+          prc5[0] = prc5[1] = prc5[2] = 0.0;
+          drc5[0] = drc5[1] = drc5[2] = 0.0;
+          prc7[0] = prc7[1] = prc7[2] = 0.0;
+          drc7[0] = drc7[1] = drc7[2] = 0.0;
+          urc3[0] = urc3[1] = urc3[2] = 0.0;
+          urc5[0] = urc5[1] = urc5[2] = 0.0;
         }
 
       // apply charge penetration damping to scale factors

From bcc49aca844343a838fbc8bf801b759f5a7251a3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 25 Jul 2022 09:01:26 -0400
Subject: [PATCH 089/443] fix logic issue

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

diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index b01b9f11b6..332b62708e 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -84,9 +84,9 @@ void PairAmoeba::kmpole()
         if (bondneigh[j] < smallest) {
           smallest = bondneigh[j];
           k = j;
+          bondneigh[k] = bondneigh[m];
+          bondneigh[m] = smallest;
         }
-        bondneigh[k] = bondneigh[m];
-        bondneigh[m] = smallest;
       }
     }
 

From e99494d838c8fa3034e919222c0367c0a33affd0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 25 Jul 2022 09:02:54 -0400
Subject: [PATCH 090/443] fix copy-n-paste error

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

diff --git a/src/AMOEBA/amoeba_kspace.cpp b/src/AMOEBA/amoeba_kspace.cpp
index 22b83c1b59..5e12deae1c 100644
--- a/src/AMOEBA/amoeba_kspace.cpp
+++ b/src/AMOEBA/amoeba_kspace.cpp
@@ -1137,7 +1137,7 @@ void PairAmoeba::kewald()
     // NOTE: also worry about satisfying Tinker minfft ?
 
     while (!factorable(ndfft1)) ndfft1++;
-    while (!factorable(ndfft2)) ndfft3++;
+    while (!factorable(ndfft2)) ndfft2++;
     while (!factorable(ndfft3)) ndfft3++;
   }
 

From 6dc966408704ed604b209539aec4c4d087f55392 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 25 Jul 2022 09:06:09 -0400
Subject: [PATCH 091/443] avoid uninitialized data access

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

diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 4b9342f058..33b89a29f5 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -53,6 +53,9 @@ AngleAmoeba::AngleAmoeba(LAMMPS *lmp) : Angle(lmp)
 
   ub_k = nullptr;
   ub_r0 = nullptr;
+
+  setflag_a = setflag_ba = setflag_ub = nullptr;
+  enable_angle = enable_urey = 0;
 }
 
 /* ---------------------------------------------------------------------- */

From f736248efb484b1f199eceb75c4d5969262fcc7e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 25 Jul 2022 09:17:37 -0400
Subject: [PATCH 092/443] replace calls to pow() with faster functions for
 integer powers

---
 src/AMOEBA/amoeba_hal.cpp       | 13 +++++++++----
 src/AMOEBA/amoeba_induce.cpp    |  9 ++++++---
 src/AMOEBA/amoeba_kspace.cpp    | 11 +++++++----
 src/AMOEBA/amoeba_multipole.cpp |  5 ++++-
 src/AMOEBA/amoeba_polar.cpp     | 10 +++++++---
 src/AMOEBA/amoeba_repulsion.cpp |  2 +-
 src/AMOEBA/pair_amoeba.cpp      |  7 +++++--
 7 files changed, 39 insertions(+), 18 deletions(-)

diff --git a/src/AMOEBA/amoeba_hal.cpp b/src/AMOEBA/amoeba_hal.cpp
index 21bb7ad099..896595945e 100644
--- a/src/AMOEBA/amoeba_hal.cpp
+++ b/src/AMOEBA/amoeba_hal.cpp
@@ -16,12 +16,17 @@
 
 #include "atom.h"
 #include "error.h"
+#include "math_special.h"
 #include "neigh_list.h"
 
 #include <cmath>
 
 using namespace LAMMPS_NS;
 
+using MathSpecial::square;
+using MathSpecial::cube;
+using MathSpecial::powint;
+
 enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
 
 /* ----------------------------------------------------------------------
@@ -114,14 +119,14 @@ void PairAmoeba::hal()
       }
       eps *= factor_hal;
 
-      rv7 = pow(rv,7.0);
-      rik6 = pow(rik2,3.0);
+      rv7 = powint(rv,7);
+      rik6 = cube(rik2);
       rik7 = rik6 * rik;
       rho = rik7 + ghal*rv7;
       tau = (dhal+1.0) / (rik + dhal*rv);
-      tau7 = pow(tau,7.0);
+      tau7 = powint(tau,7);
       dtau = tau / (dhal+1.0);
-      gtau = eps*tau7*rik6*(ghal+1.0)*pow(rv7/rho,2.0);
+      gtau = eps*tau7*rik6*(ghal+1.0)*square(rv7/rho);
       e = eps*tau7*rv7*((ghal+1.0)*rv7/rho-2.0);
       de = -7.0 * (dtau*e+gtau);
 
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index 3d9d7809cc..43688cef94 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -22,6 +22,7 @@
 #include "fft3d_wrap.h"
 #include "fix_store.h"
 #include "math_const.h"
+#include "math_special.h"
 #include "memory.h"
 #include "my_page.h"
 #include "neigh_list.h"
@@ -32,6 +33,8 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
+using MathSpecial::cube;
+
 enum{INDUCE,RSD,SETUP_AMOEBA,SETUP_HIPPO,KMPOLE,AMGROUP};   // forward comm
 enum{FIELD,ZRSD,TORQUE,UFLD};                               // reverse comm
 enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
@@ -732,7 +735,7 @@ void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
         damp = pdi * pdamp[jtype];
         if (damp != 0.0) {
           pgamma = MIN(pti,thole[jtype]);
-          damp = -pgamma * pow((r/damp),3.0);
+          damp = -pgamma * cube(r/damp);
           if (damp > -50.0) {
             expdamp = exp(damp);
             scale3 *= 1.0 - expdamp;
@@ -1332,7 +1335,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
             }
           } else {
             pgamma = MIN(pti,thole[jtype]);
-            damp = pgamma * pow(r/damp,3.0);
+            damp = pgamma * cube(r/damp);
             if (damp < 50.0) {
               expdamp = exp(-damp);
               scale3 = 1.0 - expdamp;
@@ -1384,7 +1387,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
           damp = pdi * pdamp[jtype];
           if (damp != 0.0) {
             pgamma = MIN(pti,thole[jtype]);
-            damp = pgamma * pow(r/damp,3.0);
+            damp = pgamma * cube(r/damp);
             if (damp < 50.0) {
               expdamp = exp(-damp);
               scale3 = 1.0 - expdamp;
diff --git a/src/AMOEBA/amoeba_kspace.cpp b/src/AMOEBA/amoeba_kspace.cpp
index 5e12deae1c..51b206b6d8 100644
--- a/src/AMOEBA/amoeba_kspace.cpp
+++ b/src/AMOEBA/amoeba_kspace.cpp
@@ -17,6 +17,7 @@
 #include "atom.h"
 #include "domain.h"
 #include "math_const.h"
+#include "math_special.h"
 #include "memory.h"
 
 #include <cmath>
@@ -24,6 +25,8 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
+using MathSpecial::powint;
+
 #define ANINT(x) ((x)>0 ? floor((x)+0.5) : ceil((x)-0.5))
 
 /* ----------------------------------------------------------------------
@@ -173,13 +176,13 @@ void PairAmoeba::dftmod(double *bsmod, double *bsarray, int nfft, int order)
       factor = MY_PI * k / nfft;
       for (j = 1; j <= jcut; j++) {
         arg = factor / (factor + MY_PI*j);
-        sum1 += pow(arg,order);
-        sum2 += pow(arg,order2);
+        sum1 += powint(arg,order);
+        sum2 += powint(arg,order2);
       }
       for (j = 1; j <= jcut; j++) {
         arg = factor / (factor - MY_PI*j);
-        sum1 += pow(arg,order);
-        sum2 += pow(arg,order2);
+        sum1 += powint(arg,order);
+        sum2 += powint(arg,order2);
       }
       zeta = sum2 / sum1;
     }
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index 5d11bde1ab..8466a8fe1d 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -20,6 +20,7 @@
 #include "domain.h"
 #include "fft3d_wrap.h"
 #include "math_const.h"
+#include "math_special.h"
 #include "memory.h"
 #include "neigh_list.h"
 
@@ -29,6 +30,8 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
+using MathSpecial::square;
+
 enum{FIELD,ZRSD,TORQUE,UFLD};                          // reverse comm
 enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
 
@@ -670,7 +673,7 @@ void PairAmoeba::multipole_kspace()
   nzlo = m_kspace->nzlo_fft;
   nzhi = m_kspace->nzhi_fft;
 
-  pterm = pow((MY_PI/aewald),2.0);
+  pterm = square(MY_PI/aewald);
   volterm = MY_PI * volbox;
 
   n = 0;
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index b8020cb513..ad6b585f25 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -20,6 +20,7 @@
 #include "domain.h"
 #include "fft3d_wrap.h"
 #include "math_const.h"
+#include "math_special.h"
 #include "memory.h"
 #include "neigh_list.h"
 
@@ -29,6 +30,9 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
+using MathSpecial::square;
+using MathSpecial::cube;
+
 enum{FIELD,ZRSD,TORQUE,UFLD};                          // reverse comm
 enum{MUTUAL,OPT,TCG,DIRECT};
 enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
@@ -82,7 +86,7 @@ void PairAmoeba::polar()
 
   // compute the Ewald self-energy torque and virial terms
 
-  term = (4.0/3.0) * felec * pow(aewald,3.0) / MY_PIS;
+  term = (4.0/3.0) * felec * cube(aewald) / MY_PIS;
 
   for (i = 0; i < nlocal; i++) {
     dix = rpole[i][1];
@@ -454,7 +458,7 @@ void PairAmoeba::polar_real()
         damp = pdi * pdamp[jtype];
         if (damp != 0.0) {
           pgamma = MIN(pti,thole[jtype]);
-          damp = pgamma * pow(r/damp,3.0);
+          damp = pgamma * cube(r/damp);
           if (damp < 50.0) {
             expdamp = exp(-damp);
             sc3 = 1.0 - expdamp;
@@ -1272,7 +1276,7 @@ void PairAmoeba::polar_kspace()
   int nlocal = atom->nlocal;
 
   double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
-  pterm = pow((MY_PI/aewald),2.0);
+  pterm = square(MY_PI/aewald);
   volterm = MY_PI * volbox;
 
   // initialize variables required for the scalar summation
diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp
index 0784a32d0b..041d74e54d 100644
--- a/src/AMOEBA/amoeba_repulsion.cpp
+++ b/src/AMOEBA/amoeba_repulsion.cpp
@@ -504,7 +504,7 @@ void PairAmoeba::damprep(double r, double r2, double rr1, double rr3,
     dmpk24 = dmpk23 * dmpk2;
     dmpk25 = dmpk24 * dmpk2;
     term = dmpi22 - dmpk22;
-    pre = 8192.0 * dmpi23 * dmpk23 / pow(term,4.0);
+    pre = 8192.0 * dmpi23 * dmpk23 / (term*term*term*term);
     tmp = 4.0 * dmpi2 * dmpk2 / term;
     s = (dampi-tmp)*expk + (dampk+tmp)*expi;
 
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index be5f9c73df..e8b7b71753 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -25,6 +25,7 @@
 #include "force.h"
 #include "gridcomm.h"
 #include "group.h"
+#include "math_special.h"
 #include "memory.h"
 #include "modify.h"
 #include "my_page.h"
@@ -40,6 +41,8 @@
 
 using namespace LAMMPS_NS;
 
+using MathSpecial::powint;
+
 enum{INDUCE,RSD,SETUP_AMOEBA,SETUP_HIPPO,KMPOLE,AMGROUP,PVAL};  // forward comm
 enum{FIELD,ZRSD,TORQUE,UFLD};                                   // reverse comm
 enum{ARITHMETIC,GEOMETRIC,CUBIC_MEAN,R_MIN,SIGMA,DIAMETER,HARMONIC,HHG,W_H};
@@ -1956,7 +1959,7 @@ void PairAmoeba::choose(int which)
 
   // taper coeffs
 
-  double denom = pow(off-cut,5.0);
+  double denom = powint(off-cut,5);
   c0 = off*off2 * (off2 - 5.0*off*cut + 10.0*cut2) / denom;
   c1 = -30.0 * off2*cut2 / denom;
   c2 = 30.0 * (off2*cut+off*cut2) / denom;
@@ -2026,7 +2029,7 @@ void PairAmoeba::mix()
       } else if (epsilon_rule == HHG) {
         eij = 4.0 * (ei*ej) / ((sei+sej)*(sei+sej));
       } else if (epsilon_rule == W_H) {
-        eij = 2.0 * (sei*sej) * pow(ri*rj,3.0) / (pow(ri,6.0) + pow(rj,6.0));
+        eij = 2.0 * (sei*sej) * powint(ri*rj,3) / (powint(ri,6) + powint(rj,6));
       } else {
         eij = sei * sej;
       }

From 7b54b974d3dbc1f29f6eaa68fea2adf034f47447 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 25 Jul 2022 11:48:21 -0400
Subject: [PATCH 093/443] remove dead code

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

diff --git a/src/dump_custom.h b/src/dump_custom.h
index b27a9950cd..dd653d5e98 100644
--- a/src/dump_custom.h
+++ b/src/dump_custom.h
@@ -127,11 +127,6 @@ class DumpCustom : public Dump {
   void header_item(bigint);
   void header_item_triclinic(bigint);
 
-  typedef int (DumpCustom::*FnPtrConvert)(int, double *);
-  FnPtrConvert convert_choice;    // ptr to convert data functions
-  int convert_image(int, double *);
-  int convert_noimage(int, double *);
-
   typedef void (DumpCustom::*FnPtrWrite)(int, double *);
   FnPtrWrite write_choice;    // ptr to write data functions
   void write_binary(int, double *);

From 5f6785017138f173bfa14e7552f3537fd97e3674 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 25 Jul 2022 22:32:59 -0400
Subject: [PATCH 094/443] correct typos

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

diff --git a/doc/src/Intro_citing.rst b/doc/src/Intro_citing.rst
index e10b1857f1..aaf62028ae 100644
--- a/doc/src/Intro_citing.rst
+++ b/doc/src/Intro_citing.rst
@@ -33,9 +33,9 @@ initial versions of LAMMPS is:
 DOI for the LAMMPS source code
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
-LAMMPS developers use the `Zenodo service at CERN <https://zenodo.org/>`_
-to create digital object identifies (DOI) for stable releases of the
-LAMMPS source code. There are two types of DOIs for the LAMMPS source code.
+The LAMMPS developers use the `Zenodo service at CERN <https://zenodo.org/>`_
+to create digital object identifiers (DOI) for stable releases of the
+LAMMPS source code.  There are two types of DOIs for the LAMMPS source code.
 
 The canonical DOI for **all** versions of LAMMPS, which will always
 point to the **latest** stable release version is:

From d347a27a396dde34254739e17f5876e9fa32d0f1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 26 Jul 2022 09:18:21 -0400
Subject: [PATCH 095/443] add reference

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

diff --git a/doc/src/label.rst b/doc/src/label.rst
index 710a1b1b40..430587135f 100644
--- a/doc/src/label.rst
+++ b/doc/src/label.rst
@@ -38,7 +38,7 @@ Restrictions
 Related commands
 """"""""""""""""
 
-none
+:doc:`jump <jump>`, :doc:`next <next>`
 
 
 Default

From b2cdc4091908478a3054b55d48d3e2516ccdf6ef Mon Sep 17 00:00:00 2001
From: Paulius Velesko <paulius.velesko@intel.com>
Date: Tue, 26 Jul 2022 16:00:43 +0000
Subject: [PATCH 096/443] Enable CHIP-SPV support

---
 cmake/Modules/Packages/GPU.cmake | 14 ++++++++++++--
 lib/gpu/lal_pre_cuda_hip.h       | 12 ++++++------
 2 files changed, 18 insertions(+), 8 deletions(-)

diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake
index 75569aa55d..36409378be 100644
--- a/cmake/Modules/Packages/GPU.cmake
+++ b/cmake/Modules/Packages/GPU.cmake
@@ -233,7 +233,7 @@ elseif(GPU_API STREQUAL "OPENCL")
 elseif(GPU_API STREQUAL "HIP")
   if(NOT DEFINED HIP_PATH)
       if(NOT DEFINED ENV{HIP_PATH})
-          set(HIP_PATH "/opt/rocm/hip" CACHE PATH "Path to HIP installation")
+          message(FATAL_ERROR "GPU_API=HIP requires HIP_PATH to be defined")
       else()
           set(HIP_PATH $ENV{HIP_PATH} CACHE PATH "Path to HIP installation")
       endif()
@@ -261,6 +261,8 @@ elseif(GPU_API STREQUAL "HIP")
 
   if(HIP_PLATFORM STREQUAL "hcc" OR HIP_PLATFORM STREQUAL "amd")
     set(HIP_ARCH "gfx906" CACHE STRING "HIP target architecture")
+  elseif(HIP_PLATFORM STREQUAL "spirv")
+    set(HIP_ARCH "spirv" CACHE STRING "HIP target architecture")
   elseif(HIP_PLATFORM STREQUAL "nvcc")
     find_package(CUDA REQUIRED)
     set(HIP_ARCH "sm_50" CACHE STRING "HIP primary CUDA architecture (e.g. sm_60)")
@@ -321,7 +323,15 @@ elseif(GPU_API STREQUAL "HIP")
     set(CUBIN_FILE   "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}.cubin")
     set(CUBIN_H_FILE "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h")
 
-    if(HIP_PLATFORM STREQUAL "hcc" OR HIP_PLATFORM STREQUAL "amd")
+    if(HIP_PLATFORM STREQUAL "spirv")
+        configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY)
+
+        add_custom_command(OUTPUT ${CUBIN_FILE}
+          VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} -c -O3 -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE}
+          DEPENDS ${CU_CPP_FILE}
+          COMMENT "Gerating ${CU_NAME}.cubin")
+
+    elseif(HIP_PLATFORM STREQUAL "hcc" OR HIP_PLATFORM STREQUAL "amd")
         configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY)
 
         if(HIP_COMPILER STREQUAL "clang")
diff --git a/lib/gpu/lal_pre_cuda_hip.h b/lib/gpu/lal_pre_cuda_hip.h
index 47a005b998..f6ab1b5b6b 100644
--- a/lib/gpu/lal_pre_cuda_hip.h
+++ b/lib/gpu/lal_pre_cuda_hip.h
@@ -30,7 +30,7 @@
 // -------------------------------------------------------------------------
 
 
-#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__)
+#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) || defined(__HIP_PLATFORM_SPIRV__)
 #define CONFIG_ID 303
 #define SIMD_SIZE 64
 #else
@@ -112,7 +112,7 @@
 //                         KERNEL MACROS - TEXTURES
 // -------------------------------------------------------------------------
 
-#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__)
+#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) || defined(__HIP_PLATFORM_SPIRV__)
 #define _texture(name, type)  __device__ type* name
 #define _texture_2d(name, type)  __device__ type* name
 #else
@@ -135,8 +135,8 @@
     ans=__hiloint2double(qt.y, qt.x);                    \
   }
   #else
-  #define fetch4(ans,i,pos_tex) ans=tex1Dfetch(pos_tex, i);
-  #define fetch(ans,i,q_tex) ans=tex1Dfetch(q_tex,i);
+  #define fetch4(ans,i,pos_tex) tex1Dfetch(&ans, pos_tex, i);
+  #define fetch(ans,i,q_tex) tex1Dfetch(&ans, q_tex,i);
   #endif
 #else
   #define fetch4(ans,i,x) ans=x[i]
@@ -152,7 +152,7 @@
   #define mu_tex mu_
 #endif
 
-#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__)
+#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) || defined(__HIP_PLATFORM_SPIRV__)
 
 #undef fetch4
 #undef fetch
@@ -209,7 +209,7 @@
 #endif
 #endif
 
-#if defined(CUDA_PRE_NINE) || defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__)
+#if defined(CUDA_PRE_NINE) || defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) || defined(__HIP_PLATFORM_SPIRV__)
 
   #ifdef _SINGLE_SINGLE
     #define shfl_down __shfl_down

From e973a4b31c74f3fab26010e324a863d8b02a6bd1 Mon Sep 17 00:00:00 2001
From: Paulius Velesko <paulius.velesko@intel.com>
Date: Tue, 26 Jul 2022 16:14:43 +0000
Subject: [PATCH 097/443] workaround for CHIP-SPV different textrure func

---
 .gitignore                 | 1 -
 lib/gpu/lal_pre_cuda_hip.h | 7 +++++--
 2 files changed, 5 insertions(+), 3 deletions(-)

diff --git a/.gitignore b/.gitignore
index 0cc211ab09..bd2d0ea705 100644
--- a/.gitignore
+++ b/.gitignore
@@ -55,4 +55,3 @@ out/RelWithDebInfo
 out/Release
 out/x86
 out/x64
-benchmark/*
diff --git a/lib/gpu/lal_pre_cuda_hip.h b/lib/gpu/lal_pre_cuda_hip.h
index f6ab1b5b6b..ec666a2863 100644
--- a/lib/gpu/lal_pre_cuda_hip.h
+++ b/lib/gpu/lal_pre_cuda_hip.h
@@ -134,9 +134,12 @@
     int2 qt = tex1Dfetch(q_tex,i);                       \
     ans=__hiloint2double(qt.y, qt.x);                    \
   }
+  #elseif  defined(__HIP_PLATFORM_SPIRV__)
+      #define fetch4(ans,i,pos_tex) tex1Dfetch(&ans, pos_tex, i);
+      #define fetch(ans,i,q_tex) tex1Dfetch(&ans, q_tex,i);
   #else
-  #define fetch4(ans,i,pos_tex) tex1Dfetch(&ans, pos_tex, i);
-  #define fetch(ans,i,q_tex) tex1Dfetch(&ans, q_tex,i);
+    #define fetch4(ans,i,pos_tex) ans=tex1Dfetch(pos_tex, i);
+    #define fetch(ans,i,q_tex) ans=tex1Dfetch(q_tex,i);
   #endif
 #else
   #define fetch4(ans,i,x) ans=x[i]

From 4f8a1ca52685f65965aab558641b7ce58b39c86e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 26 Jul 2022 12:32:42 -0400
Subject: [PATCH 098/443] correct formatting

---
 doc/lammps.1 | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/lammps.1 b/doc/lammps.1
index 5f1c25867e..586627258e 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -161,7 +161,7 @@ list references for specific cite-able features used during a
 run.
 .TP
 \fB\-pk <style> [options]\fR or \fB\-package <style> [options]\fR
-Invoke the \fBpackage\R command with <style> and optional arguments.
+Invoke the \fBpackage\fR command with <style> and optional arguments.
 The syntax is the same as if the command appeared in an input script.
 For example "-pk gpu 2" is the same as "package gpu 2" in the input
 script. The possible styles and options are discussed in the

From 11897db1977619c5e6120243eab41f62231aba6c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 26 Jul 2022 15:00:27 -0400
Subject: [PATCH 099/443] add check on extracting elements twice from the
 library to avoid opaque error later

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

diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp
index 6cbe5c69b9..b0f11ba0c1 100644
--- a/src/MEAM/pair_meam.cpp
+++ b/src/MEAM/pair_meam.cpp
@@ -29,6 +29,7 @@
 #include "neighbor.h"
 #include "potential_file_reader.h"
 
+#include <algorithm>
 #include <cstring>
 #include <memory>
 
@@ -252,11 +253,14 @@ void PairMEAM::coeff(int narg, char **arg)
   nlibelements = paridx - 3;
   if (nlibelements < 1) error->all(FLERR,"Incorrect args for pair coefficients");
   if (nlibelements > maxelt)
-    error->all(FLERR,"Too many elements extracted from MEAM "
-                                 "library (current limit: {}). Increase "
-                                 "'maxelt' in meam.h and recompile.", maxelt);
+    error->all(FLERR,"Too many elements extracted from MEAM library (current limit: {}). "
+               "Increase 'maxelt' in meam.h and recompile.", maxelt);
 
   for (int i = 0; i < nlibelements; i++) {
+    if (std::any_of(libelements.begin(), libelements.end(),
+                    [&](const std::string &elem) { return elem == arg[i+3]; }))
+      error->all(FLERR,"Must not extract the same element ({}) from MEAM library twice. ", arg[i+3]);
+
     libelements.emplace_back(arg[i+3]);
     mass.push_back(0.0);
   }
@@ -383,7 +387,7 @@ void PairMEAM::read_global_meam_file(const std::string &globalfile)
     PotentialFileReader reader(lmp, globalfile, "MEAM", " library");
     char * line;
 
-    const int params_per_line = 19;
+    constexpr int params_per_line = 19;
     int nset = 0;
 
     while ((line = reader.next_line(params_per_line))) {

From 8d5149fade70fdc4c487deb80a233c115308452a Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@outlook.com>
Date: Mon, 25 Jul 2022 20:20:28 -0600
Subject: [PATCH 100/443] Add citation information to GitHub

---
 .gitattributes |  1 +
 CITATION.cff   | 84 ++++++++++++++++++++++++++++++++++++++++++++++++++
 2 files changed, 85 insertions(+)
 create mode 100644 CITATION.cff

diff --git a/.gitattributes b/.gitattributes
index f81d32a235..77eb7f93f3 100644
--- a/.gitattributes
+++ b/.gitattributes
@@ -3,6 +3,7 @@
 .github export-ignore
 .lgtm.yml export-ignore
 SECURITY.md export-ignore
+CITATION.cff export-ignore
 *       text=auto
 *.jpg   -text
 *.pdf   -text
diff --git a/CITATION.cff b/CITATION.cff
new file mode 100644
index 0000000000..4f5d1d5402
--- /dev/null
+++ b/CITATION.cff
@@ -0,0 +1,84 @@
+cff-version: 1.2.0
+title: "LAMMPS: Large-scale Atomic/Molecular Massively Parallel Simulator"
+type: software
+authors:
+  - family-names: "Plimpton"
+    given-names: "Steven J."
+  - family-names: "Kohlmeyer"
+    given-names: "Axel"
+    orcid: "https://orcid.org/0000-0001-6204-6475"
+  - family-names: "Thompson"
+    given-names: "Aidan P."
+    orcid: "https://orcid.org/0000-0002-0324-9114"
+  - family-names: "Moore"
+    given-names: "Stan G."
+  - family-names: "Berger"
+    given-names: "Richard"
+    orcid: "https://orcid.org/0000-0002-3044-8266"
+doi: 10.5281/zenodo.3726416
+license: GPL-2.0-only
+message: "If you are referencing LAMMPS in a publication, please cite the paper below."
+preferred-citation:
+  type: article
+  doi: "10.1016/j.cpc.2021.108171"
+  url: "https://www.sciencedirect.com/science/article/pii/S0010465521002836"
+  authors:
+  - family-names: "Thompson"
+    given-names: "Aidan P."
+    orcid: "https://orcid.org/0000-0002-0324-9114"
+  - family-names: "Aktulga"
+    given-names: "H. Metin"
+  - family-names: "Berger"
+    given-names: "Richard"
+    orcid: "https://orcid.org/0000-0002-3044-8266"
+  - family-names: "Bolintineanu"
+    given-names: "Dan S."
+  - family-names: "Brown"
+    given-names: "W. Michael"
+  - family-names: "Crozier"
+    given-names: "Paul S."
+  - family-names: "in 't Veld"
+    given-names: "Pieter J."
+  - family-names: "Kohlmeyer"
+    given-names: "Axel"
+    orcid: "https://orcid.org/0000-0001-6204-6475"
+  - family-names: "Moore"
+    given-names: "Stan G."
+  - family-names: "Nguyen"
+    given-names: "Trung Dac"
+  - family-names: "Shan"
+    given-names: "Ray"
+  - family-names: "Stevens"
+    given-names: "Mark J."
+  - family-names: "Tranchida"
+    given-names: "Julien"
+  - family-names: "Trott"
+    given-names: "Christian"
+  - family-names: "Plimpton"
+    given-names: "Steven J."
+  title: "LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales"
+  journal: "Computer Physics Communications"
+  keywords:
+   - Molecular dynamics
+   - Materials modeling
+   - Parallel algorithms
+   - LAMMPS
+  month: 2
+  volume: 271
+  issn: 0010-4655
+  pages: 108171
+  year: 2022
+references:
+ - title: "Fast Parallel Algorithms for Short-Range Molecular Dynamics"
+   type: article
+   journal: Journal of Computational Physics
+   volume: 117
+   number: 1
+   pages: "1-19"
+   year: 1995
+   issn: 0021-9991
+   doi: 10.1006/jcph.1995.1039
+   url: https://www.sciencedirect.com/science/article/pii/S002199918571039X
+   authors:
+   - family-names: "Plimpton"
+     given-names: "Steve"

From 6a5d56994a56fbfc97b448dce23aca3207e826fa Mon Sep 17 00:00:00 2001
From: Paulius Velesko <paulius.velesko@intel.com>
Date: Wed, 27 Jul 2022 06:25:36 +0000
Subject: [PATCH 101/443] PR comments

---
 cmake/Modules/Packages/GPU.cmake | 22 +++++++++++-----------
 1 file changed, 11 insertions(+), 11 deletions(-)

diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake
index 36409378be..243b5111de 100644
--- a/cmake/Modules/Packages/GPU.cmake
+++ b/cmake/Modules/Packages/GPU.cmake
@@ -233,7 +233,8 @@ elseif(GPU_API STREQUAL "OPENCL")
 elseif(GPU_API STREQUAL "HIP")
   if(NOT DEFINED HIP_PATH)
       if(NOT DEFINED ENV{HIP_PATH})
-          message(FATAL_ERROR "GPU_API=HIP requires HIP_PATH to be defined")
+          message(FATAL_ERROR "GPU_API=HIP requires HIP_PATH to be defined.\n"
+          "Either pass the HIP_PATH as a CMake option via -DHIP_PATH=... or set the HIP_PATH environment variable.")
       else()
           set(HIP_PATH $ENV{HIP_PATH} CACHE PATH "Path to HIP installation")
       endif()
@@ -323,15 +324,7 @@ elseif(GPU_API STREQUAL "HIP")
     set(CUBIN_FILE   "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}.cubin")
     set(CUBIN_H_FILE "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h")
 
-    if(HIP_PLATFORM STREQUAL "spirv")
-        configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY)
-
-        add_custom_command(OUTPUT ${CUBIN_FILE}
-          VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} -c -O3 -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE}
-          DEPENDS ${CU_CPP_FILE}
-          COMMENT "Gerating ${CU_NAME}.cubin")
-
-    elseif(HIP_PLATFORM STREQUAL "hcc" OR HIP_PLATFORM STREQUAL "amd")
+    if(HIP_PLATFORM STREQUAL "hcc" OR HIP_PLATFORM STREQUAL "amd")
         configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY)
 
         if(HIP_COMPILER STREQUAL "clang")
@@ -350,7 +343,14 @@ elseif(GPU_API STREQUAL "HIP")
           VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --fatbin --use_fast_math -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} ${HIP_CUDA_GENCODE} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_FILE}
           DEPENDS ${CU_FILE}
           COMMENT "Generating ${CU_NAME}.cubin")
-    endif()
+    elseif(HIP_PLATFORM STREQUAL "spirv")
+      configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY)
+
+      add_custom_command(OUTPUT ${CUBIN_FILE}
+        VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} -c -O3 -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE}
+        DEPENDS ${CU_CPP_FILE}
+        COMMENT "Gerating ${CU_NAME}.cubin")
+      endif()
 
     add_custom_command(OUTPUT ${CUBIN_H_FILE}
       COMMAND ${CMAKE_COMMAND} -D SOURCE_DIR=${CMAKE_CURRENT_SOURCE_DIR} -D VARNAME=${CU_NAME} -D HEADER_FILE=${CUBIN_H_FILE} -D SOURCE_FILE=${CUBIN_FILE} -P ${CMAKE_CURRENT_SOURCE_DIR}/Modules/GenerateBinaryHeader.cmake

From 24b3de87277bd0b74241b224d310ecc86eb4fe10 Mon Sep 17 00:00:00 2001
From: Paulius Velesko <paulius.velesko@intel.com>
Date: Wed, 27 Jul 2022 06:41:19 +0000
Subject: [PATCH 102/443] update documentation for CMake

---
 doc/src/Build_extras.rst | 19 +++++++++++++++++++
 1 file changed, 19 insertions(+)

diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst
index 14d0e290aa..094abc15e5 100644
--- a/doc/src/Build_extras.rst
+++ b/doc/src/Build_extras.rst
@@ -123,6 +123,7 @@ CMake build
    -D GPU_API=value             # value = opencl (default) or cuda or hip
    -D GPU_PREC=value            # precision setting
                                 # value = double or mixed (default) or single
+   -D HIP_PATH                  # path to HIP installation. Must be set if GPU_API=HIP
    -D GPU_ARCH=value            # primary GPU hardware choice for GPU_API=cuda
                                 # value = sm_XX, see below
                                 # default is sm_50
@@ -179,10 +180,17 @@ set appropriate environment variables. Some variables such as
 :code:`HCC_AMDGPU_TARGET` (for ROCm <= 4.0) or :code:`CUDA_PATH` are necessary for :code:`hipcc`
 and the linker to work correctly.
 
+Using CHIP-SPV implementation of HIP is now supported. It allows one to run HIP
+code on Intel GPUs via the OpenCL or Level Zero backends. To use CHIP-SPV, you must 
+set :code:`-DHIP_USE_DEVICE_SORT=OFF` in your CMake command line as CHIP-SPV does not 
+yet support hipCUB. The use of HIP for Intel GPUs is still experimental so you 
+should only use this option in preparations to run on Aurora system at ANL. 
+
 .. code:: bash
 
    # AMDGPU target (ROCm <= 4.0)
    export HIP_PLATFORM=hcc
+   export HIP_PATH=/path/to/HIP/install
    export HCC_AMDGPU_TARGET=gfx906
    cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=gfx906 -D CMAKE_CXX_COMPILER=hipcc ..
    make -j 4
@@ -191,6 +199,7 @@ and the linker to work correctly.
 
    # AMDGPU target (ROCm >= 4.1)
    export HIP_PLATFORM=amd
+   export HIP_PATH=/path/to/HIP/install
    cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=gfx906 -D CMAKE_CXX_COMPILER=hipcc ..
    make -j 4
 
@@ -199,10 +208,20 @@ and the linker to work correctly.
    # CUDA target (not recommended, use GPU_ARCH=cuda)
    # !!! DO NOT set CMAKE_CXX_COMPILER !!!
    export HIP_PLATFORM=nvcc
+   export HIP_PATH=/path/to/HIP/install
    export CUDA_PATH=/usr/local/cuda
    cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=sm_70 ..
    make -j 4
 
+.. code:: bash
+
+   # SPIR-V target (Intel GPUs)
+   export HIP_PLATFORM=spirv
+   export HIP_PATH=/path/to/HIP/install
+   export CMAKE_CXX_COMPILER=<hipcc/clang++>
+   cmake -D PKG_GPU=on -D GPU_API=HIP ..
+   make -j 4
+
 Traditional make
 ^^^^^^^^^^^^^^^^
 

From e7ffa7fae3b79f094c7cf2d0dddebf10c06292f4 Mon Sep 17 00:00:00 2001
From: Paulius Velesko <paulius.velesko@intel.com>
Date: Wed, 27 Jul 2022 08:34:35 +0000
Subject: [PATCH 103/443] Add Makefile support for CHIP-SPV

---
 lib/gpu/Makefile.hip | 35 ++++++++++++++++++++++++++++-------
 1 file changed, 28 insertions(+), 7 deletions(-)

diff --git a/lib/gpu/Makefile.hip b/lib/gpu/Makefile.hip
index 9b6087bcc3..a9f077b843 100644
--- a/lib/gpu/Makefile.hip
+++ b/lib/gpu/Makefile.hip
@@ -1,6 +1,9 @@
 # /* ----------------------------------------------------------------------
 #  Generic Linux Makefile for HIP
-#     - export HIP_PLATFORM=amd (or nvcc) before execution
+#     - export HIP_PATH=/path/to/HIP/install path to the HIP implementation
+#       such as hipamd or CHIP-SPV.
+#     - export HIP_PLATFORM=<amd/nvcc/spirv> specify the HIP platform to use.
+#       Optional. If not set, will be determined by ${HIP_PATH}/bin/hipconfig.
 #     - change HIP_ARCH for your GPU
 # ------------------------------------------------------------------------- */
 
@@ -20,9 +23,21 @@ HIP_OPTS = -O3
 HIP_HOST_OPTS = -Wno-deprecated-declarations -fopenmp
 HIP_HOST_INCLUDE =
 
+ifndef HIP_PATH
+$(error HIP_PATH is not set)
+endif
+
+ifndef HIP_PLATFORM
+	HIP_PLATFORM=$(shell $(HIP_PATH)/bin/hipconfig --platform)
+endif
+HIP_COMPILER=$(shell $(HIP_PATH)/bin/hipconfig --compiler)
+
 # use device sort
 # requires linking with hipcc and hipCUB + (rocPRIM or CUB for AMD or Nvidia respectively)
-HIP_HOST_OPTS += -DUSE_HIP_DEVICE_SORT
+ifneq (spirv,$(HIP_PLATFORM))
+	# hipCUB not aviable for CHIP-SPV
+	HIP_HOST_OPTS += -DUSE_HIP_DEVICE_SORT
+endif
 # path to cub
 HIP_HOST_INCLUDE += -I./
 # path to hipcub
@@ -39,10 +54,6 @@ HIP_HOST_OPTS += -DMPI_GERYON -DUCL_NO_EXIT
 MPI_COMP_OPTS = $(shell mpicxx --showme:compile)
 MPI_LINK_OPTS = $(shell mpicxx --showme:link)
 
-HIP_PATH ?= $(wildcard /opt/rocm/hip)
-HIP_PLATFORM=$(shell $(HIP_PATH)/bin/hipconfig --platform)
-HIP_COMPILER=$(shell $(HIP_PATH)/bin/hipconfig --compiler)
-
 ifeq (hcc,$(HIP_PLATFORM))
 	# possible values: gfx803,gfx900,gfx906
 	HIP_ARCH = gfx906
@@ -55,6 +66,8 @@ else ifeq (nvcc,$(HIP_PLATFORM))
 		    -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] -gencode arch=compute_53,code=[sm_53,compute_53]\
 			-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] -gencode arch=compute_62,code=[sm_62,compute_62]\
 			-gencode arch=compute_70,code=[sm_70,compute_70] -gencode arch=compute_72,code=[sm_72,compute_72] -gencode arch=compute_75,code=[sm_75,compute_75]
+else ifeq (spirv,$(HIP_PLATFORM))
+	HIP_ARCH = spirv
 endif
 
 BIN_DIR = .
@@ -71,7 +84,15 @@ BSH = /bin/sh
 HIP_OPTS += -DUSE_HIP $(HIP_PRECISION)
 HIP_GPU_OPTS += $(HIP_OPTS) -I./
 
-ifeq (clang,$(HIP_COMPILER))
+ifeq (spirv,$(HIP_PLATFORM))
+	HIP_HOST_OPTS += -fPIC
+	HIP_GPU_CC  = $(HIP_PATH)/bin/hipcc -c
+	HIP_GPU_OPTS_S = 
+	HIP_GPU_OPTS_E =
+	HIP_KERNEL_SUFFIX = .cpp
+	HIP_LIBS_TARGET = 
+	export HCC_AMDGPU_TARGET := $(HIP_ARCH)
+else ifeq (clang,$(HIP_COMPILER))
 	HIP_HOST_OPTS += -fPIC
 	HIP_GPU_CC  = $(HIP_PATH)/bin/hipcc --genco
 	HIP_GPU_OPTS_S = --offload-arch=$(HIP_ARCH)

From c986dd9b97842d636618be01845d9f647c81fbb5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Jul 2022 05:25:36 -0400
Subject: [PATCH 104/443] correct make command line example

---
 examples/COUPLE/lammps_spparks/README | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/COUPLE/lammps_spparks/README b/examples/COUPLE/lammps_spparks/README
index f967e20e8e..a8fc2140d6 100644
--- a/examples/COUPLE/lammps_spparks/README
+++ b/examples/COUPLE/lammps_spparks/README
@@ -31,7 +31,7 @@ spkpath.h           contains path to SPPARKS home directory
 After editing the Makefile, lmppath.h, and spkpath.h to make them
 suitable for your box, type:
 
-g++ -f Makefile.g++
+make -f Makefile.g++
 
 and you should get the lmpspk executable.
 

From 56642ae184e4d89a516432b1f761428fd90a4fbc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Jul 2022 05:36:05 -0400
Subject: [PATCH 105/443] add a few more keywords

---
 CITATION.cff | 7 +++++++
 1 file changed, 7 insertions(+)

diff --git a/CITATION.cff b/CITATION.cff
index 4f5d1d5402..a8712ddcf2 100644
--- a/CITATION.cff
+++ b/CITATION.cff
@@ -1,3 +1,5 @@
+# YAML 1.2
+---
 cff-version: 1.2.0
 title: "LAMMPS: Large-scale Atomic/Molecular Massively Parallel Simulator"
 type: software
@@ -17,6 +19,11 @@ authors:
     orcid: "https://orcid.org/0000-0002-3044-8266"
 doi: 10.5281/zenodo.3726416
 license: GPL-2.0-only
+url: https://www.lammps.org
+repository-code: https://github.com/lammps/lammps/
+keywords:
+  - "Molecular Dynamics"
+  - "Materials Modeling"
 message: "If you are referencing LAMMPS in a publication, please cite the paper below."
 preferred-citation:
   type: article

From e583f54ca7604e6cc524c7698876a0706c4ba441 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Jul 2022 19:12:36 -0400
Subject: [PATCH 106/443] fix off-by-one bug

---
 src/KOKKOS/kokkos.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 3ecce0d75d..cc53ff72e6 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -495,8 +495,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
 
   if (pair_only_flag) {
     lmp->suffixp = lmp->suffix;
-    lmp->suffix = new char[7];
-    strcpy(lmp->suffix,"kk/host");
+    lmp->suffix = utils::strdup("kk/host");
   } else {
     // restore settings to regular suffix use, if previously, pair/only was used
     if (lmp->suffixp) {

From ad69c7d1570b7d23d6184ec2f5d085a7b70f1846 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Jul 2022 19:28:55 -0400
Subject: [PATCH 107/443] simplify through using utils::strdup()

---
 src/CORESHELL/compute_temp_cs.cpp    |  3 +--
 src/H5MD/dump_h5md.cpp               | 18 +++++++++---------
 src/INTEL/pair_eam_alloy_intel.cpp   | 10 ++--------
 src/INTEL/pair_eam_fs_intel.cpp      | 10 ++--------
 src/KOKKOS/pair_eam_alloy_kokkos.cpp | 10 ++--------
 src/KOKKOS/pair_eam_fs_kokkos.cpp    |  8 ++------
 src/MANYBODY/pair_adp.cpp            | 10 ++--------
 src/MANYBODY/pair_eam_alloy.cpp      |  2 --
 src/MANYBODY/pair_eam_fs.cpp         | 10 ++--------
 src/MDI/mdi_plugin.cpp               |  4 +---
 src/MOLFILE/dump_molfile.cpp         |  6 +-----
 src/MOLFILE/molfile_interface.cpp    |  4 +---
 src/MPIIO/dump_atom_mpiio.cpp        |  6 ++----
 src/MPIIO/dump_cfg_mpiio.cpp         |  6 ++----
 src/MPIIO/dump_custom_mpiio.cpp      |  6 ++----
 src/MPIIO/dump_xyz_mpiio.cpp         |  6 ++----
 src/OPENMP/pair_eam_alloy_omp.cpp    | 10 ++--------
 src/OPENMP/pair_eam_fs_omp.cpp       | 10 ++--------
 src/PHONON/fix_phonon.cpp            |  5 ++---
 src/REPLICA/fix_grem.cpp             |  5 +----
 src/REPLICA/hyper.cpp                |  7 ++-----
 src/SHOCK/fix_msst.cpp               |  9 +++------
 22 files changed, 45 insertions(+), 120 deletions(-)

diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp
index 6a4a5be53f..7f6fba5f6a 100644
--- a/src/CORESHELL/compute_temp_cs.cpp
+++ b/src/CORESHELL/compute_temp_cs.cpp
@@ -70,8 +70,7 @@ ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) :
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
   std::string fixcmd = id + std::string("_COMPUTE_STORE");
-  id_fix = new char[fixcmd.size()+1];
-  strcpy(id_fix,fixcmd.c_str());
+  id_fix = utils::strdup(fixcmd);
 
   fixcmd += fmt::format(" {} STORE peratom 0 1", group->names[igroup]);
   fix = dynamic_cast<FixStore *>(modify->add_fix(fixcmd));
diff --git a/src/H5MD/dump_h5md.cpp b/src/H5MD/dump_h5md.cpp
index 868dd81093..1ee2bd2a54 100644
--- a/src/H5MD/dump_h5md.cpp
+++ b/src/H5MD/dump_h5md.cpp
@@ -74,22 +74,23 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
   flush_flag = 0;
   unwrap_flag = 0;
   datafile_from_dump = -1;
-  author_name=nullptr;
+  author_name = nullptr;
 
   every_dump = utils::inumeric(FLERR,arg[3],false,lmp);
   every_position = every_image = -1;
   every_velocity = every_force = every_species = -1;
   every_charge = -1;
 
-  do_box=true;
-  create_group=true;
+  do_box = true;
+  create_group = true;
 
   bool box_is_set, create_group_is_set;
   box_is_set = create_group_is_set = false;
-  int iarg=5;
+  int iarg = 5;
   int n_parsed, default_every;
-  size_one=0;
-  if (every_dump==0) default_every=0; else default_every=1;
+  size_one = 0;
+  if (every_dump==0) default_every=0;
+  else default_every=1;
 
   while (iarg<narg) {
     if (strcmp(arg[iarg], "position")==0) {
@@ -166,9 +167,8 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
       if (iarg+1>=narg) {
         error->all(FLERR, "Invalid number of arguments in dump h5md");
       }
-      if (author_name==nullptr) {
-        author_name = new char[strlen(arg[iarg])+1];
-        strcpy(author_name, arg[iarg+1]);
+      if (!author_name) {
+        author_name = utils::strdup(arg[iarg+1]);
       } else {
         error->all(FLERR, "Illegal dump h5md command: author argument repeated");
       }
diff --git a/src/INTEL/pair_eam_alloy_intel.cpp b/src/INTEL/pair_eam_alloy_intel.cpp
index 8df26f273b..40e802e730 100644
--- a/src/INTEL/pair_eam_alloy_intel.cpp
+++ b/src/INTEL/pair_eam_alloy_intel.cpp
@@ -138,14 +138,8 @@ void PairEAMAlloyIntel::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
-
-      //
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       values = reader.next_values(5);
       file->nrho = values.next_int();
diff --git a/src/INTEL/pair_eam_fs_intel.cpp b/src/INTEL/pair_eam_fs_intel.cpp
index 8c065c2de1..7b235a05e8 100644
--- a/src/INTEL/pair_eam_fs_intel.cpp
+++ b/src/INTEL/pair_eam_fs_intel.cpp
@@ -138,14 +138,8 @@ void PairEAMFSIntel::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
-
-      //
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       values = reader.next_values(5);
       file->nrho = values.next_int();
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
index ca2692a21e..dc85b84fa0 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
@@ -1010,14 +1010,8 @@ void PairEAMAlloyKokkos<DeviceType>::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
-
-      //
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       values = reader.next_values(5);
       file->nrho = values.next_int();
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp
index 55aabdc920..5d1060a01b 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp
@@ -1011,12 +1011,8 @@ void PairEAMFSKokkos<DeviceType>::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       values = reader.next_values(5);
       file->nrho = values.next_int();
diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp
index b07f3e602d..ef34721389 100644
--- a/src/MANYBODY/pair_adp.cpp
+++ b/src/MANYBODY/pair_adp.cpp
@@ -558,14 +558,8 @@ void PairADP::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in ADP potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
-
-      //
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       values = reader.next_values(5);
       file->nrho = values.next_int();
diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp
index 48ea955be1..96f1728037 100644
--- a/src/MANYBODY/pair_eam_alloy.cpp
+++ b/src/MANYBODY/pair_eam_alloy.cpp
@@ -141,8 +141,6 @@ void PairEAMAlloy::read_file(char *filename)
       for (int i = 0; i < file->nelements; i++)
         file->elements[i] = utils::strdup(values.next_string());
 
-      //
-
       values = reader.next_values(5);
       file->nrho = values.next_int();
       file->drho = values.next_double();
diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp
index b449b20f7e..01e25de75a 100644
--- a/src/MANYBODY/pair_eam_fs.cpp
+++ b/src/MANYBODY/pair_eam_fs.cpp
@@ -140,14 +140,8 @@ void PairEAMFS::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
-
-      //
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       if (he_flag) values = reader.next_values(6);
       else values = reader.next_values(5);
diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp
index c2add38266..5a2f932dc8 100644
--- a/src/MDI/mdi_plugin.cpp
+++ b/src/MDI/mdi_plugin.cpp
@@ -64,9 +64,7 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
       iarg += 2;
     } else if (strcmp(arg[iarg], "command") == 0) {
       if (iarg + 2 > narg) error->all(FLERR, "Illegal mdi plugin command");
-      int n = strlen(arg[iarg + 1]) + 1;
-      lammps_command = new char[n];
-      strcpy(lammps_command, arg[iarg + 1]);
+      lammps_command = utils::strdup(arg[iarg + 1]);
       iarg += 2;
     } else
       error->all(FLERR, "Illegal mdi plugin command");
diff --git a/src/MOLFILE/dump_molfile.cpp b/src/MOLFILE/dump_molfile.cpp
index 8cc28ab88e..9d2c7bbadb 100644
--- a/src/MOLFILE/dump_molfile.cpp
+++ b/src/MOLFILE/dump_molfile.cpp
@@ -420,11 +420,7 @@ int DumpMolfile::modify_param(int narg, char **arg)
     }
 
     typenames = new char*[ntypes+1];
-    for (int itype = 1; itype <= ntypes; itype++) {
-      int n = strlen(arg[itype]) + 1;
-      typenames[itype] = new char[n];
-      strcpy(typenames[itype],arg[itype]);
-    }
+    for (int itype = 1; itype <= ntypes; itype++) typenames[itype] = utils::strdup(arg[itype]);
 
     return ntypes+1;
   }
diff --git a/src/MOLFILE/molfile_interface.cpp b/src/MOLFILE/molfile_interface.cpp
index 1844afc55e..e6114e1b68 100644
--- a/src/MOLFILE/molfile_interface.cpp
+++ b/src/MOLFILE/molfile_interface.cpp
@@ -387,9 +387,7 @@ void MolfileInterface::forget_plugin()
   _dso = nullptr;
 
   delete[] _name;
-    _name = new char[5];
-  strcpy(_name,"none");
-
+  _name = utils::strdup("none");
   _caps = M_NONE;
 }
 
diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp
index 3035e3a106..c275b387db 100644
--- a/src/MPIIO/dump_atom_mpiio.cpp
+++ b/src/MPIIO/dump_atom_mpiio.cpp
@@ -71,14 +71,12 @@ void DumpAtomMPIIO::openfile()
     filecurrent = utils::strdup(utils::star_subst(filecurrent, update->ntimestep, padflag));
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent) + 1];
-        strcpy(nameslist[numfiles], filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent) + 1];
-        strcpy(nameslist[fileidx], filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/MPIIO/dump_cfg_mpiio.cpp b/src/MPIIO/dump_cfg_mpiio.cpp
index 540492b6f4..a20ba624d6 100644
--- a/src/MPIIO/dump_cfg_mpiio.cpp
+++ b/src/MPIIO/dump_cfg_mpiio.cpp
@@ -84,14 +84,12 @@ void DumpCFGMPIIO::openfile()
     filecurrent = utils::strdup(utils::star_subst(filecurrent, update->ntimestep, padflag));
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[numfiles],filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[fileidx],filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp
index 34306db122..f07c1e19d6 100644
--- a/src/MPIIO/dump_custom_mpiio.cpp
+++ b/src/MPIIO/dump_custom_mpiio.cpp
@@ -74,14 +74,12 @@ void DumpCustomMPIIO::openfile()
     filecurrent = utils::strdup(utils::star_subst(filecurrent, update->ntimestep, padflag));
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent) + 1];
-        strcpy(nameslist[numfiles], filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent) + 1];
-        strcpy(nameslist[fileidx], filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/MPIIO/dump_xyz_mpiio.cpp b/src/MPIIO/dump_xyz_mpiio.cpp
index b134fbd35b..3225e397cc 100644
--- a/src/MPIIO/dump_xyz_mpiio.cpp
+++ b/src/MPIIO/dump_xyz_mpiio.cpp
@@ -73,14 +73,12 @@ void DumpXYZMPIIO::openfile()
     filecurrent = utils::strdup(utils::star_subst(filecurrent, update->ntimestep, padflag));
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[numfiles],filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[fileidx],filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/OPENMP/pair_eam_alloy_omp.cpp b/src/OPENMP/pair_eam_alloy_omp.cpp
index 4914186f46..5425be8356 100644
--- a/src/OPENMP/pair_eam_alloy_omp.cpp
+++ b/src/OPENMP/pair_eam_alloy_omp.cpp
@@ -138,14 +138,8 @@ void PairEAMAlloyOMP::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
-
-      //
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       values = reader.next_values(5);
       file->nrho = values.next_int();
diff --git a/src/OPENMP/pair_eam_fs_omp.cpp b/src/OPENMP/pair_eam_fs_omp.cpp
index ea7bb11794..9c99345a3b 100644
--- a/src/OPENMP/pair_eam_fs_omp.cpp
+++ b/src/OPENMP/pair_eam_fs_omp.cpp
@@ -138,14 +138,8 @@ void PairEAMFSOMP::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
-
-      //
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       values = reader.next_values(5);
       file->nrho = values.next_int();
diff --git a/src/PHONON/fix_phonon.cpp b/src/PHONON/fix_phonon.cpp
index 37361be26a..b5774ad97c 100644
--- a/src/PHONON/fix_phonon.cpp
+++ b/src/PHONON/fix_phonon.cpp
@@ -215,11 +215,10 @@ FixPhonon::FixPhonon(LAMMPS *lmp,  int narg, char **arg) : Fix(lmp, narg, arg)
 
   // default temperature is from thermo
   TempSum = new double[sysdim];
-  id_temp = new char[12];
-  strcpy(id_temp,"thermo_temp");
+  id_temp = utils::strdup("thermo_temp");
   int icompute = modify->find_compute(id_temp);
   temperature = modify->compute[icompute];
-  inv_nTemp = 1./group->count(temperature->igroup);
+  inv_nTemp = 1.0/group->count(temperature->igroup);
 
 } // end of constructor
 
diff --git a/src/REPLICA/fix_grem.cpp b/src/REPLICA/fix_grem.cpp
index 1d0dceda96..8cc2ef27bc 100644
--- a/src/REPLICA/fix_grem.cpp
+++ b/src/REPLICA/fix_grem.cpp
@@ -58,10 +58,7 @@ FixGrem::FixGrem(LAMMPS *lmp, int narg, char **arg) :
   lambda = utils::numeric(FLERR,arg[3],false,lmp);
   eta = utils::numeric(FLERR,arg[4],false,lmp);
   h0 = utils::numeric(FLERR,arg[5],false,lmp);
-
-  int n = strlen(arg[6])+1;
-  id_nh = new char[n];
-  strcpy(id_nh,arg[6]);
+  id_nh = utils::strdup(arg[6]);
 
   // create a new compute temp style
   // id = fix-ID + temp
diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp
index 9fa4910473..eb739f486f 100644
--- a/src/REPLICA/hyper.cpp
+++ b/src/REPLICA/hyper.cpp
@@ -60,11 +60,8 @@ void Hyper::command(int narg, char **arg)
   int nsteps = utils::inumeric(FLERR,arg[0],false,lmp);
   t_event = utils::inumeric(FLERR,arg[1],false,lmp);
 
-  auto id_fix = new char[strlen(arg[2])+1];
-  strcpy(id_fix,arg[2]);
-
-  auto id_compute = new char[strlen(arg[3])+1];
-  strcpy(id_compute,arg[3]);
+  auto id_fix = utils::strdup(arg[2]);
+  auto id_compute = utils::strdup(arg[3]);
 
   options(narg-4,&arg[4]);
 
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index 35010fc31c..1a7ebde991 100644
--- a/src/SHOCK/fix_msst.cpp
+++ b/src/SHOCK/fix_msst.cpp
@@ -176,8 +176,7 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) :
   //   and thus its KE/temperature contribution should use group all
 
   std::string fixcmd = std::string(id) + "MSST_temp";
-  id_temp = new char[fixcmd.size()+1];
-  strcpy(id_temp,fixcmd.c_str());
+  id_temp = utils::strdup(fixcmd);
   modify->add_compute(fixcmd + " all temp");
   tflag = 1;
 
@@ -186,8 +185,7 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) :
   // pass id_temp as 4th arg to pressure constructor
 
   fixcmd = std::string(id) + "MSST_press";
-  id_press = new char[fixcmd.size()+1];
-  strcpy(id_press,fixcmd.c_str());
+  id_press = utils::strdup(fixcmd);
   modify->add_compute(fixcmd + " all pressure " + std::string(id_temp));
   pflag = 1;
 
@@ -195,8 +193,7 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) :
   // id = fix-ID + "MSST_pe", compute group = all
 
   fixcmd = std::string(id) + "MSST_pe";
-  id_pe = new char[fixcmd.size()+1];
-  strcpy(id_pe,fixcmd.c_str());
+  id_pe = utils::strdup(fixcmd);
   modify->add_compute(fixcmd + " all pe");
   peflag = 1;
 

From eb7759c869a874bd6079468ed5b4b23b85b8fd7b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Jul 2022 19:49:55 -0400
Subject: [PATCH 108/443] improve formatting and modernize

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

diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index e5298bdc4d..352dd33f62 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -189,11 +189,12 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
       // delete species
     } else if (strcmp(arg[iarg],"delete") == 0) {
       delflag = 1;
-      filedel = new char[255];
-      strcpy(filedel,arg[iarg+1]);
+      delete[] filedel;
+      filedel = utils::strdup(arg[iarg+1]);
       if (me == 0) {
         fdel = fopen(filedel, "w");
-        if (fdel == nullptr) error->one(FLERR,"Cannot open fix reaxff/species delete file");
+        if (!fdel) error->one(FLERR,"Cannot open fix reaxff/species delete file {}: {}",
+                              filedel, utils::getsyserror());
       }
 
       del_opened = 1;
@@ -281,6 +282,7 @@ FixReaxFFSpecies::~FixReaxFFSpecies()
   memory->destroy(MolName);
 
   delete[] filepos;
+  delete[] filedel;
 
   if (me == 0) {
     if (compressed)
@@ -288,6 +290,7 @@ FixReaxFFSpecies::~FixReaxFFSpecies()
     else
       fclose(fp);
     if (posflag && multipos_opened) fclose(pos);
+    if (fdel) fclose(fdel);
   }
 
   try {
@@ -930,7 +933,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
       for (int m = 0; m < Nspec; m++) {
         if (deletecount[m] > 0) {
           if (printflag == 0) {
-            fprintf(fdel, "Timestep %lld", update->ntimestep);
+            fmt::print(fdel, "Timestep {}", update->ntimestep);
             printflag = 1;
           }
           fprintf(fdel, " %g ", deletecount[m]);
@@ -954,7 +957,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
         if (deletecount[i]) writeflag = 1;
 
       if (writeflag) {
-        fprintf(fdel, "%lld", update->ntimestep);
+        fmt::print(fdel, "{}", update->ntimestep);
         for (i = 0; i < ndelspec; i++) {
           fprintf(fdel, "\t%g", deletecount[i]);
         }

From 9258ab3a512c2490c8645776ff80f23c472aa76a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Jul 2022 22:13:14 -0400
Subject: [PATCH 109/443] document missing call

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

diff --git a/doc/src/Modify_fix.rst b/doc/src/Modify_fix.rst
index f065664c6a..0e697c28dd 100644
--- a/doc/src/Modify_fix.rst
+++ b/doc/src/Modify_fix.rst
@@ -23,6 +23,8 @@ derived class.  See fix.h for details.
 +---------------------------+--------------------------------------------------------------------------------------------+
 | init                      | initialization before a run (optional)                                                     |
 +---------------------------+--------------------------------------------------------------------------------------------+
+| init_list                 | store pointer to neighbor list; called by neighbor list code (optional)                    |
++---------------------------+--------------------------------------------------------------------------------------------+
 | setup_pre_exchange        | called before atom exchange in setup (optional)                                            |
 +---------------------------+--------------------------------------------------------------------------------------------+
 | setup_pre_force           | called before force computation in setup (optional)                                        |

From 5fee276348114d53ccac27cad3f8386f694ad0f2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Jul 2022 07:03:58 -0400
Subject: [PATCH 110/443] add some GNU Make magic(tm) to Makefile.hip to adapt
 itself to OpenMPI and MPICH

---
 lib/gpu/Makefile.hip | 35 +++++++++++++++++++++++------------
 1 file changed, 23 insertions(+), 12 deletions(-)

diff --git a/lib/gpu/Makefile.hip b/lib/gpu/Makefile.hip
index a9f077b843..f5a0d03608 100644
--- a/lib/gpu/Makefile.hip
+++ b/lib/gpu/Makefile.hip
@@ -35,8 +35,8 @@ HIP_COMPILER=$(shell $(HIP_PATH)/bin/hipconfig --compiler)
 # use device sort
 # requires linking with hipcc and hipCUB + (rocPRIM or CUB for AMD or Nvidia respectively)
 ifneq (spirv,$(HIP_PLATFORM))
-	# hipCUB not aviable for CHIP-SPV
-	HIP_HOST_OPTS += -DUSE_HIP_DEVICE_SORT
+# hipCUB not aviable for CHIP-SPV
+HIP_HOST_OPTS += -DUSE_HIP_DEVICE_SORT
 endif
 # path to cub
 HIP_HOST_INCLUDE += -I./
@@ -44,30 +44,41 @@ HIP_HOST_INCLUDE += -I./
 HIP_HOST_INCLUDE += -I$(HIP_PATH)/../include
 
 ifeq (amd,$(HIP_PLATFORM))
-	# newer version of ROCm (5.1+) require c++14 for rocprim
-	HIP_OPTS += -std=c++14
+# newer version of ROCm (5.1+) require c++14 for rocprim
+HIP_OPTS += -std=c++14
 endif
 
 # use mpi
 HIP_HOST_OPTS += -DMPI_GERYON -DUCL_NO_EXIT
 # this settings should match LAMMPS Makefile
-MPI_COMP_OPTS = $(shell mpicxx --showme:compile)
+# automatic flag detection for OpenMPI
+ifeq ($(shell mpicxx --showme:compile >/dev/null 2>&1; echo $$?), 0)
+MPI_COMP_OPTS = $(shell mpicxx --showme:compile) -DOMPI_SKIP_MPICXX=1
 MPI_LINK_OPTS = $(shell mpicxx --showme:link)
+# automatic flag detection for MPICH
+else ifeq ($(shell mpicxx -compile_info >/dev/null 2>&1; echo $$?),0)
+MPI_COMP_OPTS = $(filter -I%,$(shell mpicxx -compile_info)) -DMPICH_IGNORE_CXX_SEEK
+MPI_LINK_OPTS = $(filter -Wl%,$(shell mpicxx -link_info)) $(filter -L%,$(shell mpicxx -link_info)) $(filter -l%,$(shell mpicxx -link_info))
+# for other MPI libs: must set flags manually, if needed
+else
+MPI_COMP_OPTS =
+MPI_LINK_OPTS =
+endif
 
 ifeq (hcc,$(HIP_PLATFORM))
-	# possible values: gfx803,gfx900,gfx906
-	HIP_ARCH = gfx906
+# possible values: gfx803,gfx900,gfx906
+HIP_ARCH = gfx906
 else ifeq (amd,$(HIP_PLATFORM))
-	# possible values: gfx803,gfx900,gfx906
-	HIP_ARCH = gfx906
+# possible values: gfx803,gfx900,gfx906
+HIP_ARCH = gfx906
 else ifeq (nvcc,$(HIP_PLATFORM))
-	HIP_OPTS  += --use_fast_math
-	HIP_ARCH = -gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_32,code=[sm_32,compute_32] -gencode arch=compute_35,code=[sm_35,compute_35] \
+HIP_OPTS  += --use_fast_math
+HIP_ARCH = -gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_32,code=[sm_32,compute_32] -gencode arch=compute_35,code=[sm_35,compute_35] \
 		    -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] -gencode arch=compute_53,code=[sm_53,compute_53]\
 			-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] -gencode arch=compute_62,code=[sm_62,compute_62]\
 			-gencode arch=compute_70,code=[sm_70,compute_70] -gencode arch=compute_72,code=[sm_72,compute_72] -gencode arch=compute_75,code=[sm_75,compute_75]
 else ifeq (spirv,$(HIP_PLATFORM))
-	HIP_ARCH = spirv
+HIP_ARCH = spirv
 endif
 
 BIN_DIR = .

From 4d69c7aea2537d5c2d6a78ae52254fbca2d5cca7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Jul 2022 14:54:15 -0400
Subject: [PATCH 111/443] update embedded search box

---
 .../sphinx-config/_themes/lammps_theme/.gitignore |  1 +
 .../_themes/lammps_theme/search.html              | 15 +++------------
 2 files changed, 4 insertions(+), 12 deletions(-)
 create mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/.gitignore

diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/.gitignore b/doc/utils/sphinx-config/_themes/lammps_theme/.gitignore
new file mode 100644
index 0000000000..7e0caf8f59
--- /dev/null
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/.gitignore
@@ -0,0 +1 @@
+!*.html
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/search.html b/doc/utils/sphinx-config/_themes/lammps_theme/search.html
index 285d27e0d7..2ae6147eb6 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/search.html
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/search.html
@@ -4,17 +4,8 @@
 {% endblock %}
 {% block body %}
   <div id="search-results">
-<script>
-  (function() {
-    var cx = '012685039201307511604:um7if1hinba';
-    var gcse = document.createElement('script');
-    gcse.type = 'text/javascript';
-    gcse.async = true;
-    gcse.src = 'https://cse.google.com/cse.js?cx=' + cx;
-    var s = document.getElementsByTagName('script')[0];
-    s.parentNode.insertBefore(gcse, s);
-  })();
-</script>
-<gcse:searchresults-only></gcse:searchresults-only>
+    <script async src="https://cse.google.com/cse.js?cx=000956471495417073164:5ggs_m6ymw0">
+    </script>
+    <div class="gcse-search"></div>
   </div>
 {% endblock %}

From c2d96ba91123304107dde81cc20866ae13c6ae74 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Jul 2022 16:40:35 -0400
Subject: [PATCH 112/443] fix uninitialized memory access bug in memory usage
 computation for fix STORE

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

diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index b94f573376..b2d4abc975 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -391,8 +391,8 @@ int FixStore::size_restart(int /*nlocal*/)
 
 double FixStore::memory_usage()
 {
-  double bytes = (double) n1 * n2;
-  if (flavor == GLOBAL) bytes *= sizeof(double);
-  if (flavor == PERATOM) bytes *= atom->nmax * sizeof(double);
+  double bytes = 0.0;
+  if (flavor == GLOBAL) bytes = (double)n1*n2 * sizeof(double);
+  if (flavor == PERATOM) bytes = (double)atom->nmax*n2*n3 * sizeof(double);
   return bytes;
 }

From bbc4ef3a20188ce410e9a58fc05a62edd317cf79 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 28 Jul 2022 16:09:59 -0600
Subject: [PATCH 113/443] edits to pair dipole doc page

---
 doc/src/pair_dipole.rst | 164 +++++++++++++++++++++++-----------------
 1 file changed, 96 insertions(+), 68 deletions(-)

diff --git a/doc/src/pair_dipole.rst b/doc/src/pair_dipole.rst
index 372ea26794..bd6bf483c4 100644
--- a/doc/src/pair_dipole.rst
+++ b/doc/src/pair_dipole.rst
@@ -78,12 +78,12 @@ Examples
 Description
 """""""""""
 
-Style *lj/cut/dipole/cut* computes interactions between pairs of particles
-that each have a charge and/or a point dipole moment.  In addition to
-the usual Lennard-Jones interaction between the particles (Elj) the
-charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp)
-interactions are computed by these formulas for the energy (E), force
-(F), and torque (T) between particles I and J.
+Style *lj/cut/dipole/cut* computes interactions between pairs of
+particles that each have a charge and/or a point dipole moment.  In
+addition to the usual Lennard-Jones interaction between the particles
+(Elj) the charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole
+(Epp) interactions are computed by these formulas for the energy (E),
+force (F), and torque (T) between particles I and J.
 
 .. math::
 
@@ -112,18 +112,18 @@ interactions are computed by these formulas for the energy (E), force
                       \frac{3}{r^5} (\vec{p_i} \bullet \vec{r})
                       (\vec{p_j} \times \vec{r})
 
-where :math:`q_i` and :math:`q_j` are the charges on the two particles,
-:math:`\vec{p_i}` and :math:`\vec{p_j}` are the dipole moment vectors of
-the two particles, r is their separation distance, and the vector r =
-Ri - Rj is the separation vector between the two particles.  Note that
-Eqq and Fqq are simply Coulombic energy and force, Fij = -Fji as
-symmetric forces, and Tij != -Tji since the torques do not act
-symmetrically.  These formulas are discussed in :ref:`(Allen) <Allen2>`
-and in :ref:`(Toukmaji) <Toukmaji2>`.
+where :math:`q_i` and :math:`q_j` are the charges on the two
+particles, :math:`\vec{p_i}` and :math:`\vec{p_j}` are the dipole
+moment vectors of the two particles, r is their separation distance,
+and the vector r = Ri - Rj is the separation vector between the two
+particles.  Note that Eqq and Fqq are simply Coulombic energy and
+force, Fij = -Fji as symmetric forces, and Tij != -Tji since the
+torques do not act symmetrically.  These formulas are discussed in
+:ref:`(Allen) <Allen2>` and in :ref:`(Toukmaji) <Toukmaji2>`.
 
 Also note, that in the code, all of these terms (except Elj) have a
-:math:`C/\epsilon` prefactor, the same as the Coulombic term in the LJ +
-Coulombic pair styles discussed :doc:`here <pair_lj>`.  C is an
+:math:`C/\epsilon` prefactor, the same as the Coulombic term in the
+LJ + Coulombic pair styles discussed :doc:`here <pair_lj>`.  C is an
 energy-conversion constant and epsilon is the dielectric constant
 which can be set by the :doc:`dielectric <dielectric>` command.  The
 same is true of the equations that follow for other dipole pair
@@ -135,11 +135,11 @@ moment. In general, a shifted-force potential is a (slightly) modified
 potential containing extra terms that make both the energy and its
 derivative go to zero at the cutoff distance; this removes
 (cutoff-related) problems in energy conservation and any numerical
-instability in the equations of motion :ref:`(Allen) <Allen2>`. Shifted-force
-interactions for the Lennard-Jones (E_LJ), charge-charge (Eqq),
-charge-dipole (Eqp), dipole-charge (Epq) and dipole-dipole (Epp)
-potentials are computed by these formulas for the energy (E), force
-(F), and torque (T) between particles I and J:
+instability in the equations of motion :ref:`(Allen)
+<Allen2>`. Shifted-force interactions for the Lennard-Jones (E_LJ),
+charge-charge (Eqq), charge-dipole (Eqp), dipole-charge (Epq) and
+dipole-dipole (Epp) potentials are computed by these formulas for the
+energy (E), force (F), and torque (T) between particles I and J:
 
 .. math::
 
@@ -207,65 +207,59 @@ potentials are computed by these formulas for the energy (E), force
 where :math:`\epsilon` and :math:`\sigma` are the standard LJ
 parameters, :math:`r_c` is the cutoff, :math:`q_i` and :math:`q_j` are
 the charges on the two particles, :math:`\vec{p_i}` and
-:math:`\vec{p_j}` are the dipole moment vectors of the two particles, r
-is their separation distance, and the vector r = Ri - Rj is the
-separation vector between the two particles.  Note that Eqq and Fqq are
-simply Coulombic energy and force, Fij = -Fji as symmetric forces, and
-Tij != -Tji since the torques do not act symmetrically.  The
+:math:`\vec{p_j}` are the dipole moment vectors of the two particles,
+r is their separation distance, and the vector r = Ri - Rj is the
+separation vector between the two particles.  Note that Eqq and Fqq
+are simply Coulombic energy and force, Fij = -Fji as symmetric forces,
+and Tij != -Tji since the torques do not act symmetrically.  The
 shifted-force formula for the Lennard-Jones potential is reported in
 :ref:`(Stoddard) <Stoddard>`.  The original (non-shifted) formulas for
 the electrostatic potentials, forces and torques can be found in
-:ref:`(Price) <Price2>`. The shifted-force electrostatic potentials have
-been obtained by applying equation 5.13 of :ref:`(Allen) <Allen2>`. The
-formulas for the corresponding forces and torques have been obtained by
-applying the 'chain rule' as in appendix C.3 of :ref:`(Allen) <Allen2>`.
+:ref:`(Price) <Price2>`. The shifted-force electrostatic potentials
+have been obtained by applying equation 5.13 of :ref:`(Allen)
+<Allen2>`. The formulas for the corresponding forces and torques have
+been obtained by applying the 'chain rule' as in appendix C.3 of
+:ref:`(Allen) <Allen2>`.
 
 If one cutoff is specified in the pair_style command, it is used for
 both the LJ and Coulombic (q,p) terms.  If two cutoffs are specified,
 they are used as cutoffs for the LJ and Coulombic (q,p) terms
-respectively. This pair style also supports an optional *scale* keyword
-as part of a pair_coeff statement, where the interactions can be
-scaled according to this factor. This scale factor is also made available
-for use with fix adapt.
+respectively. This pair style also supports an optional *scale*
+keyword as part of a pair_coeff statement, where the interactions can
+be scaled according to this factor. This scale factor is also made
+available for use with fix adapt.
 
-Style *lj/cut/dipole/long* computes long-range point-dipole
-interactions as discussed in :ref:`(Toukmaji) <Toukmaji2>`. Dipole-dipole,
-dipole-charge, and charge-charge interactions are all supported, along
-with the standard 12/6 Lennard-Jones interactions, which are computed
-with a cutoff.  A :doc:`kspace_style <kspace_style>` must be defined to
-use this pair style.  Currently, only :doc:`kspace_style ewald/disp <kspace_style>` support long-range point-dipole
-interactions.
+Style *lj/cut/dipole/long* computes the short-range portion of
+point-dipole interactions as discussed in :ref:`(Toukmaji)
+<Toukmaji2>`. Dipole-dipole, dipole-charge, and charge-charge
+interactions are all supported, along with the standard 12/6
+Lennard-Jones interactions, which are computed with a cutoff.  A
+:doc:`kspace_style <kspace_style>` must be defined to use this pair
+style.  It can be one of these options, all of which compute the
+long-range portion of dipole-dipole interactions:
 
-Style *lj/long/dipole/long* also computes point-dipole interactions as
-discussed in :ref:`(Toukmaji) <Toukmaji2>`. Long-range dipole-dipole,
-dipole-charge, and charge-charge interactions are all supported, along
-with the standard 12/6 Lennard-Jones interactions.  LJ interactions
-can be cutoff or long-ranged.
+* :doc:`kspace_style ewald/dipole <kspace_style>`
+* :doc:`kspace_style ewald/disp/dipole <kspace_style>`
+* :doc:`kspace_style pppm/dipole <kspace_style>`
 
-For style *lj/long/dipole/long*, if *flag_lj* is set to *long*, no
-cutoff is used on the LJ 1/r\^6 dispersion term.  The long-range
-portion is calculated by using the :doc:`kspace_style ewald_disp <kspace_style>` command.  The specified LJ cutoff then
-determines which portion of the LJ interactions are computed directly
-by the pair potential versus which part is computed in reciprocal
-space via the Kspace style.  If *flag_lj* is set to *cut*, the LJ
-interactions are simply cutoff, as with :doc:`pair_style lj/cut <pair_lj>`.  If *flag_lj* is set to *off*, LJ interactions
-are not computed at all.
+Style *lj/long/dipole/long* has options to compute the short-range
+portion of both 12/6 Lennard-Jones (LJ) and point-dipole interactions
+in a long-range context.  The options are selected by the *flag_lj*
+and *flag_coul* setings.  For *flag_coul* is set to *long*,
+point-dipole interactions are computed as as discussed in
+:ref:`(Toukmaji) <Toukmaji2>`.  Dipole-dipole, dipole-charge, and
+charge-charge interactions are all supported.  If *flag_coul* is set
+to *off*, no charge and dipole interactions are computed.
 
-If *flag_coul* is set to *long*, no cutoff is used on the Coulombic or
-dipole interactions.  The long-range portion is calculated by using
-*ewald_disp* of the :doc:`kspace_style <kspace_style>` command. If
-*flag_coul* is set to *off*, Coulombic and dipole interactions are not
-computed at all.
+For LJ interactions, the *flag_lj* setting can be *long*, *cut*, or
+*off*.  If *long* is used, the doc:`kspace_style ewald/disp/dipole
+<kspace_style>` command must be used.  If *cut* is used, LJ
+interactions are only short-range and any of the 3 solvers listed
+above for style *lj/cut/dipole/long* can be used.  If *off* is used,
+no LJ interactions are not computed.  Any of the 3 solvers listed
+above can be used for Coulombic long-range interactions.
 
-Atoms with dipole moments should be integrated using the :doc:`fix nve/sphere update dipole <fix_nve_sphere>` or the :doc:`fix nvt/sphere update dipole <fix_nvt_sphere>` command to rotate the
-dipole moments.  The *omega* option on the :doc:`fix langevin <fix_langevin>` command can be used to thermostat the
-rotational motion.  The :doc:`compute temp/sphere <compute_temp_sphere>`
-command can be used to monitor the temperature, since it includes
-rotational degrees of freedom.  The :doc:`atom_style hybrid dipole sphere <atom_style>` command should be used since
-it defines the point dipoles and their rotational state.
-The magnitude and orientation of the dipole moment for each particle
-can be defined by the :doc:`set <set>` command or in the "Atoms" section
-of the data file read in by the :doc:`read_data <read_data>` command.
+----------
 
 The following coefficients must be defined for each pair of atoms
 types via the :doc:`pair_coeff <pair_coeff>` command as in the examples
@@ -287,6 +281,40 @@ type pair.
 
 ----------
 
+Note that for systems using these pair styles, typically particles
+should be able to exert torque on each other via their dipole moments
+so that the particle and its dipole moment can rotate.  This requires
+they not be point particles, but finite-size spheres.  Thus you should
+use a command like :doc:`atom_style hybrid sphere dipole <atom_style>`
+to use particles with both attributes.
+
+The magnitude and orientation of the dipole moment for each particle
+can be defined by the :doc:`set <set>` command or in the "Atoms"
+section of the data file read in by the :doc:`read_data <read_data>`
+command.
+
+Rotating finite-size particles have 6 degrees of freedom (DOFs),
+translation and rotational.  You can use the :doc:`compute temp/sphere
+<compute_temp_sphere>` command to monitor a temperature which includes
+all these DOFs.
+
+Finite-size particles with dipole moments should be integrated using
+one of these options:
+
+* :doc:`fix nve/sphere update dipole <fix_nve_sphere>`
+* :doc:`fix nve/sphere update dipole <fix_nve_sphere>` plus :doc:`fix langevin omega yes <fix_langevin>`
+* :doc:`fix nvt/sphere update dipole <fix_nvt_sphere>`
+* :doc:`fix npt/sphere update dipole <fix_npt_sphere>`
+
+In all cases the "update dipole" setting insures the dipole moments
+are also rotated when the finite-size spheres rotate.  The 2nd and 3rd
+bullets perform thermostatting; in the case of a Langevin thermostat
+the "omega yes" option also thermostats the rotational degrees of
+freedom (if desired).  The 4th bullet performs thermostatting and
+barostatting.
+
+----------
+
 .. include:: accel_styles.rst
 
 ----------

From b6c62cce05e93891efd80041779bcd229900862d Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 28 Jul 2022 16:30:00 -0600
Subject: [PATCH 114/443] additional tweaks to clarify fix sphere doc pages

---
 doc/src/fix_npt_sphere.rst | 18 ++++++++++++------
 doc/src/fix_nve_sphere.rst | 13 ++++++++-----
 doc/src/fix_nvt_sphere.rst | 21 ++++++++++++---------
 3 files changed, 32 insertions(+), 20 deletions(-)

diff --git a/doc/src/fix_npt_sphere.rst b/doc/src/fix_npt_sphere.rst
index bd52ca9dc5..afaa2c9d67 100644
--- a/doc/src/fix_npt_sphere.rst
+++ b/doc/src/fix_npt_sphere.rst
@@ -22,7 +22,7 @@ Syntax
 
      *disc* value = none = treat particles as 2d discs, not spheres
 
-* additional thermostat and barostat related keyword/value pairs from the :doc:`fix npt <fix_nh>` command can be appended
+* NOTE: additional thermostat and barostat and dipole related keyword/value pairs from the :doc:`fix npt <fix_nh>` command can be appended
 
 Examples
 """"""""
@@ -33,6 +33,7 @@ Examples
    fix 2 all npt/sphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0
    fix 2 all npt/sphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0 disc
    fix 2 all npt/sphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0 drag 0.2
+   fix 2 all npt/sphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0 update dipole
    fix 2 water npt/sphere temp 300.0 300.0 100.0 aniso 0.0 0.0 1000.0 dilate partial
 
 Description
@@ -61,8 +62,9 @@ The only difference between discs and spheres in this context is their
 moment of inertia, as used in the time integration.
 
 Additional parameters affecting the thermostat and barostat are
-specified by keywords and values documented with the :doc:`fix npt <fix_nh>` command.  See, for example, discussion of the *temp*,
-*iso*, *aniso*, and *dilate* keywords.
+specified by keywords and values documented with the :doc:`fix npt
+<fix_nh>` command.  See, for example, discussion of the *temp*, *iso*,
+*aniso*, and *dilate* keywords.
 
 The particles in the fix group are the only ones whose velocities and
 positions are updated by the velocity/position update portion of the
@@ -87,8 +89,10 @@ this, the fix creates its own computes of style "temp/sphere" and
    compute fix-ID_temp all temp/sphere
    compute fix-ID_press all pressure fix-ID_temp
 
-See the :doc:`compute temp/sphere <compute_temp_sphere>` and :doc:`compute pressure <compute_pressure>` commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
+See the :doc:`compute temp/sphere <compute_temp_sphere>` and
+:doc:`compute pressure <compute_pressure>` commands for details.  Note
+that the IDs of the new computes are the fix-ID + underscore + "temp"
+or fix_ID
 + underscore + "press", and the group for the new computes is "all"
 since pressure is computed for the entire system.
 
@@ -170,7 +174,9 @@ defined by the :doc:`dimension <dimension>` keyword.
 Related commands
 """"""""""""""""
 
-:doc:`fix npt <fix_nh>`, :doc:`fix nve_sphere <fix_nve_sphere>`, :doc:`fix nvt_sphere <fix_nvt_sphere>`, :doc:`fix npt_asphere <fix_npt_asphere>`, :doc:`fix_modify <fix_modify>`
+:doc:`fix npt <fix_nh>`, :doc:`fix nve_sphere <fix_nve_sphere>`,
+     :doc:`fix nvt_sphere <fix_nvt_sphere>`, :doc:`fix npt_asphere
+     <fix_npt_asphere>`, :doc:`fix_modify <fix_modify>`
 
 Default
 """""""
diff --git a/doc/src/fix_nve_sphere.rst b/doc/src/fix_nve_sphere.rst
index 0230255b42..df177a2eca 100644
--- a/doc/src/fix_nve_sphere.rst
+++ b/doc/src/fix_nve_sphere.rst
@@ -51,7 +51,8 @@ If the *update* keyword is used with the *dipole* value, then the
 orientation of the dipole moment of each particle is also updated
 during the time integration.  This option should be used for models
 where a dipole moment is assigned to finite-size particles,
-e.g. spheroids via use of the :doc:`atom_style hybrid sphere dipole <atom_style>` command.
+e.g. spheroids via use of the :doc:`atom_style hybrid sphere dipole
+<atom_style>` command.
 
 The default dipole orientation integrator can be changed to the
 Dullweber-Leimkuhler-McLachlan integration scheme
@@ -75,11 +76,13 @@ moment of inertia, as used in the time integration.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
-are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various :doc:`output commands <Howto_output>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.  None of the :doc:`fix_modify <fix_modify>` options are
+relevant to this fix.  No global or per-atom quantities are stored by
+this fix for access by various :doc:`output commands <Howto_output>`.
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_nvt_sphere.rst b/doc/src/fix_nvt_sphere.rst
index 91575d4c48..f107940af9 100644
--- a/doc/src/fix_nvt_sphere.rst
+++ b/doc/src/fix_nvt_sphere.rst
@@ -22,7 +22,7 @@ Syntax
 
        *disc* value = none = treat particles as 2d discs, not spheres
 
-* additional thermostat related keyword/value pairs from the :doc:`fix nvt <fix_nh>` command can be appended
+* NOTE: additional thermostat and dipole related keyword/value pairs from the :doc:`fix nvt <fix_nh>` command can be appended
 
 Examples
 """"""""
@@ -32,6 +32,7 @@ Examples
    fix 1 all nvt/sphere temp 300.0 300.0 100.0
    fix 1 all nvt/sphere temp 300.0 300.0 100.0 disc
    fix 1 all nvt/sphere temp 300.0 300.0 100.0 drag 0.2
+   fix 1 all nvt/sphere temp 300.0 300.0 100.0 update dipole
 
 Description
 """""""""""
@@ -77,13 +78,13 @@ underscore + "temp", and the group for the new compute is the same as
 the fix group.
 
 Note that this is NOT the compute used by thermodynamic output (see
-the :doc:`thermo_style <thermo_style>` command) with ID = *thermo_temp*.
-This means you can change the attributes of this fix's temperature
-(e.g. its degrees-of-freedom) via the
-:doc:`compute_modify <compute_modify>` command or print this temperature
-during thermodynamic output via the :doc:`thermo_style custom <thermo_style>` command using the appropriate compute-ID.
-It also means that changing attributes of *thermo_temp* will have no
-effect on this fix.
+the :doc:`thermo_style <thermo_style>` command) with ID =
+*thermo_temp*.  This means you can change the attributes of this fix's
+temperature (e.g. its degrees-of-freedom) via the :doc:`compute_modify
+<compute_modify>` command or print this temperature during
+thermodynamic output via the :doc:`thermo_style custom <thermo_style>`
+command using the appropriate compute-ID.  It also means that changing
+attributes of *thermo_temp* will have no effect on this fix.
 
 Like other fixes that perform thermostatting, this fix can be used
 with :doc:`compute commands <compute>` that remove a "bias" from the
@@ -148,7 +149,9 @@ defined by the :doc:`dimension <dimension>` keyword.
 Related commands
 """"""""""""""""
 
-:doc:`fix nvt <fix_nh>`, :doc:`fix nve_sphere <fix_nve_sphere>`, :doc:`fix nvt_asphere <fix_nvt_asphere>`, :doc:`fix npt_sphere <fix_npt_sphere>`, :doc:`fix_modify <fix_modify>`
+:doc:`fix nvt <fix_nh>`, :doc:`fix nve_sphere <fix_nve_sphere>`,
+     :doc:`fix nvt_asphere <fix_nvt_asphere>`, :doc:`fix npt_sphere
+     <fix_npt_sphere>`, :doc:`fix_modify <fix_modify>`
 
 Default
 """""""

From ac158a7b4b03554b4a9de444c3be4e3257ad8e8e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 29 Jul 2022 06:58:48 -0400
Subject: [PATCH 115/443] whitespace

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

diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst
index 24704d8672..0f5f5f8064 100644
--- a/doc/src/Build_extras.rst
+++ b/doc/src/Build_extras.rst
@@ -181,10 +181,10 @@ set appropriate environment variables. Some variables such as
 and the linker to work correctly.
 
 Using CHIP-SPV implementation of HIP is now supported. It allows one to run HIP
-code on Intel GPUs via the OpenCL or Level Zero backends. To use CHIP-SPV, you must 
-set :code:`-DHIP_USE_DEVICE_SORT=OFF` in your CMake command line as CHIP-SPV does not 
-yet support hipCUB. The use of HIP for Intel GPUs is still experimental so you 
-should only use this option in preparations to run on Aurora system at ANL. 
+code on Intel GPUs via the OpenCL or Level Zero backends. To use CHIP-SPV, you must
+set :code:`-DHIP_USE_DEVICE_SORT=OFF` in your CMake command line as CHIP-SPV does not
+yet support hipCUB. The use of HIP for Intel GPUs is still experimental so you
+should only use this option in preparations to run on Aurora system at ANL.
 
 .. code:: bash
 

From 3a7a941cd53126a091baaff73e42ce2db6b0095c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 29 Jul 2022 17:06:06 -0400
Subject: [PATCH 116/443] add false positive

---
 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 9006f99e50..56fd7a1305 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1346,6 +1346,7 @@ hiID
 Hijazi
 Hilger
 Hinestrosa
+hipCUB
 hipFFT
 histo
 histogrammed

From 0dc9b31620315d53634fd66dd35cde46bad7ca38 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 29 Jul 2022 19:11:25 -0400
Subject: [PATCH 117/443] import updated version of tinker2lmp from @sjplimp.
 fix whitespace.

---
 tools/tinker/tinker2lmp.py | 265 +++++++++++++++++++------------------
 1 file changed, 133 insertions(+), 132 deletions(-)

diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py
index fe80be9a14..e3ae59748c 100644
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@@ -28,18 +28,16 @@ DELTA = 0.001     # delta on LAMMPS shrink-wrap box size, in Angstroms
 
 # print an error message and exit
 
-def error(txt=""):
-  if not txt:
-    print("Syntax: tinker2lmp.py -switch args ...")
-    print("  -xyz file")
-    print("  -amoeba file")
-    print("  -hippo file")
-    print("  -data file")
-    print("  -bitorsion file")
-    print("  -nopbc")
-    print("  -pbc xhi yhi zhi")
-  else: print("ERROR:",txt)
-  #sys.exit()
+def error(txt="""
+Syntax: tinker2lmp.py -switch args ...
+  -xyz file
+  -amoeba file
+  -hippo file
+  -data file
+  -bitorsion file
+  -nopbc
+  -pbc xhi yhi zhi"""):
+  sys.exit("ERROR: " + txt)
 
 # read and store values from a Tinker xyz file
 
@@ -55,7 +53,7 @@ class XYZfile(object):
     y = []
     z = []
     bonds = []
-    
+
     for line in lines[1:natoms+1]:
       words = line.split()
       id.append(int(words[0]))
@@ -89,19 +87,19 @@ class XYZfile(object):
     xhalfsq = 0.25 * boxhi[0]*boxhi[0]
     yhalfsq = 0.25 * boxhi[1]*boxhi[1]
     zhalfsq = 0.25 * boxhi[2]*boxhi[2]
-  
+
     x = self.x
     y = self.y
     z = self.z
     bonds = self.bonds
     imageflags = []
-    
+
     for i in range(self.natoms):
       xi = float(x[i])
       yi = float(y[i])
       zi = float(z[i])
       oneflags = []
-      
+
       for j in bonds[i]:
         xj = float(x[j-1])
         yj = float(y[j-1])
@@ -120,7 +118,7 @@ class XYZfile(object):
         elif zi < zj: zimage = -1
         elif zi > zj: zimage = 1
         oneflags.append((ximage,yimage,zimage))
-        
+
       imageflags.append(oneflags)
 
     self.imageflags = imageflags
@@ -128,7 +126,7 @@ class XYZfile(object):
   # replicate system by Nx and Ny and Nz in each dim
   # rebuild data structs (except imageflags) in this class
   # also alter global boxhi
-  
+
   def replicate(self,nx,ny,nz):
 
     natoms = self.natoms
@@ -140,11 +138,11 @@ class XYZfile(object):
     z = self.z
     bonds = self.bonds
     imageflags = self.imageflags
-    
+
     xbox = boxhi[0]
     ybox = boxhi[1]
     zbox = boxhi[2]
-    
+
     idnew = []
     labelnew = []
     typenew = []
@@ -168,23 +166,23 @@ class XYZfile(object):
 
             oneflags = imageflags[m]
             onebonds = []
-            
+
             for n,mbond in enumerate(bonds[m]):
 
               # ijk new = which replicated box the mbond atom is in
-              
+
               if oneflags[n][0] == 0: inew = i
               elif oneflags[n][0] == -1: inew = i - 1
               elif oneflags[n][0] == 1: inew = i + 1
               if inew < 0: inew = nx-1
               if inew == nx: inew = 0
-                  
+
               if oneflags[n][1] == 0: jnew = j
               elif oneflags[n][1] == -1: jnew = j - 1
               elif oneflags[n][1] == 1: jnew = j + 1
               if jnew < 0: jnew = ny-1
               if jnew == ny: jnew = 0
-                  
+
               if oneflags[n][2] == 0: knew = k
               elif oneflags[n][2] == -1: knew = k - 1
               elif oneflags[n][2] == 1: knew = k + 1
@@ -193,12 +191,12 @@ class XYZfile(object):
 
               # bondnew = replicated atom ID of bond partner
               # based on replication box (inew,jnew,knew) that owns it
-              
+
               bondnew = mbond + natoms*(knew*ny*nx + jnew*nx + inew)
               onebonds.append(bondnew)
-              
+
             bondsnew.append(onebonds)
-            
+
     self.natoms = natoms * nx*ny*nz
     self.id = idnew
     self.label = labelnew
@@ -209,7 +207,7 @@ class XYZfile(object):
     self.bonds = bondsnew
 
   # write out new xyzfile for replicated system
-  
+
   def output(self,outfile):
     fp = open(outfile,'w')
     words = self.header.split()
@@ -224,32 +222,32 @@ class XYZfile(object):
     bonds = self.bonds
 
     # NOTE: worry about formatting of line
-    
+
     for i in range(self.natoms):
       print(i+1,label[i],x[i],y[i],z[i],type[i], end=' ', file=fp)
       for j in bonds[i]: print(j, end=' ', file=fp)
       print(file=fp)
-    
+
     fp.close()
-    
+
   # triplet of atoms in an angle = atom 1,2,3
   # atom2 is center atom
   # nbonds = number of atoms which atom2 is bonded to
   # hcount = # of H atoms which atom2 is bonded to, excluding atom1 and atom3
-    
+
   def angle_hbond_count(self,atom1,atom2,atom3,lmptype,lmpmass):
     bondlist = self.bonds[atom2-1]
     nbonds = len(bondlist)
-    
+
     hcount = 0
     for bondID in bondlist:
       if atom1 == bondID: continue
       if atom3 == bondID: continue
       massone = lmpmass[lmptype[bondID-1]-1]
       if int(massone+0.5) == 1: hcount += 1
-      
+
     return nbonds,hcount
-      
+
 # read and store select values from a Tinker force field PRM file
 # ntypes = # of Tinker types
 # per-type values: class and mass
@@ -276,7 +274,7 @@ class PRMfile(object):
     self.ntypes = len(self.masses)
 
   # find a section in the PRM file
-  
+
   def find_section(self,txt):
     txt = "##  %s  ##" % txt
     for iline,line in enumerate(self.lines):
@@ -284,7 +282,7 @@ class PRMfile(object):
     return -1
 
   # scalar params
-  
+
   def force_field_definition(self):
     iline = self.find_section("Force Field Definition")
     iline += 3
@@ -301,7 +299,7 @@ class PRMfile(object):
       iline += 1
 
   # atom classes and masses
-  
+
   def peratom(self):
     classes = []
     masses = []
@@ -320,12 +318,12 @@ class PRMfile(object):
     return classes,masses
 
   # replicate per-atom data: classes and masses
-  
+
   def replicate_peratom(self,nx,ny,nz):
     classes = self.classes
     masses = self.masses
     natoms = len(self.masses)
-    
+
     classes_new = []
     masses_new = []
 
@@ -338,9 +336,9 @@ class PRMfile(object):
 
     self.classes = classes_new
     self.masses = masses_new
-    
+
   # polarization groups
-  
+
   def polarize(self):
     polgroup = []
     iline = self.find_section("Dipole Polarizability Parameters")
@@ -362,7 +360,7 @@ class PRMfile(object):
     return polgroup
 
   # convert PRMfile params to LAMMPS bond_style class2 params
-  
+
   def bonds(self):
     params = []
     iline = self.find_section("Bond Stretching Parameters")
@@ -384,11 +382,11 @@ class PRMfile(object):
           params.append((class1,class2,lmp1,lmp2,lmp3,lmp4))
       iline += 1
     return params
-    
+
   # convert PRMfile params to LAMMPS angle_style class2/p6 params
   # line may have prefactor plus 1,2,3 angle0 params
   # save prefactor/angle0 pairs as option 1,2,3
-  
+
   def angles(self):
     r2d = 180.0 / math.pi
     ubflag = 0
@@ -405,7 +403,7 @@ class PRMfile(object):
         if words[0] == "angle" or words[0] == "anglep":
           if words[0] == "angle": pflag = 0
           if words[0] == "anglep": pflag = 1
-          
+
           class1 = int(words[1])
           class2 = int(words[2])
           class3 = int(words[3])
@@ -421,14 +419,14 @@ class PRMfile(object):
           lmp4 = self.angle_quartic * value1 * r2d*r2d
           lmp5 = self.angle_pentic * value1 * r2d*r2d*r2d
           lmp6 = self.angle_sextic * value1 * r2d*r2d*r2d*r2d
-          
+
           option1 = (pflag,ubflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
-          
+
           if len(words) >= 7:
             value3 = float(words[6])
             lmp1 = value3
             option2 = (pflag,ubflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
-            
+
           if len(words) == 8:
             value4 = float(words[7])
             lmp1 = value4
@@ -440,7 +438,7 @@ class PRMfile(object):
             params.append((class1,class2,class3,[option1,option2]))
           else:
             params.append((class1,class2,class3,[option1,option2,option3]))
-          
+
       iline += 1
     return params
 
@@ -448,7 +446,7 @@ class PRMfile(object):
   # lmp3,lmp4 = equilibrium bond lengths for 2 bonds in angle
   #   need to find these values in self.bondparams
   #   put them in a dictionary for efficient searching
-  
+
   def bondangles(self):
     params = []
     iline = self.find_section("Stretch-Bend Parameters")
@@ -471,15 +469,15 @@ class PRMfile(object):
           value2 = float(words[5])
           lmp1 = value1
           lmp2 = value2
-          
+
           if (class1,class2) in bdict:
             lmp3 = bdict[(class1,class2)]
           elif (class2,class1) in bdict:
             lmp3 = bdict[(class2,class1)]
           else:
-            error("1st bond in BondAngle term not found: %d %d %d" % \
-                  (class1,class2,class3))
             # NOTE: just for debugging
+            #error("1st bond in BondAngle term not found: %d %d %d" % \
+            #      (class1,class2,class3))
             lmp3 = 0.0
 
           if (class2,class3) in bdict:
@@ -487,17 +485,17 @@ class PRMfile(object):
           elif (class3,class2) in bdict:
             lmp4 = bdict[(class3,class2)]
           else:
-            error("2nd bond in BondAngle term not found: %d %d %d" % \
-                  (class1,class2,class3))
             # NOTE: just for debugging
+            #error("2nd bond in BondAngle term not found: %d %d %d" % \
+            #      (class1,class2,class3))
             lmp4 = 0.0
-            
+
           params.append((class1,class2,class3,lmp1,lmp2,lmp3,lmp4))
       iline += 1
     return params
 
   # dihedral interactions
-  
+
   def torsions(self):
     params = []
     iline = self.find_section("Torsional Parameters")
@@ -512,11 +510,11 @@ class PRMfile(object):
           class2 = int(words[2])
           class3 = int(words[3])
           class4 = int(words[4])
-          
+
           if len(words) <= 5:
             error("torsion has no params: %d %d %d %d" % \
                   (class1,class2,class3,class4))
-          if (len(words)-5) % 3: 
+          if (len(words)-5) % 3:
             error("torsion does not have triplets of params: %d %d %d %d" % \
                   (class1,class2,class3,class4))
 
@@ -531,13 +529,13 @@ class PRMfile(object):
             lmp2 = value3
             lmp3 = value2
             oneparams += [lmp1,lmp2,lmp3]
-            
+
           params.append(oneparams)
       iline += 1
     return params
 
   # improper or out-of-plane bend interactions
-  
+
   def opbend(self):
     params = []
     iline = self.find_section("Out-of-Plane Bend Parameters")
@@ -557,10 +555,10 @@ class PRMfile(object):
           params.append((class1,class2,class3,class4,lmp1))
       iline += 1
     return params
-    
+
   # convert PRMfile params to LAMMPS angle_style amoeba UB params
   # coeffs for K2,K3 = 0.0 since Urey-Bradley is simple harmonic
-  
+
   def ureybonds(self):
     params = []
     iline = self.find_section("Urey-Bradley Parameters")
@@ -579,7 +577,7 @@ class PRMfile(object):
           value2 = float(words[5])
           lmp1 = value1
           lmp2 = value2
-            
+
           params.append((class1,class2,class3,lmp1,lmp2))
       iline += 1
     return params
@@ -601,7 +599,7 @@ class PRMfile(object):
           class2 = int(words[2])
           value1 = float(words[3])
           lmp1 = value1
-            
+
           params.append((class1,class2,lmp1))
       iline += 1
     return params
@@ -646,7 +644,7 @@ class PRMfile(object):
 # ----------------------------------------
 # main program
 # ----------------------------------------
-    
+
 args = sys.argv[1:]
 narg = len(args)
 
@@ -714,7 +712,7 @@ if not datafile: error("datafile not specified")
 if not pbcflag and repflag: error("cannot replicate non-periodic system")
 if repflag and (nxrep <= 0 or nyrep <= 0 or nzrep <= 0):
   error("replication factors <= 0 not allowed")
-    
+
 # read Tinker xyz and prm files
 
 xyz = XYZfile(xyzfile)
@@ -731,7 +729,7 @@ if repflag:
   boxhi[0] *= nxrep
   boxhi[1] *= nyrep
   boxhi[2] *= nzrep
-  
+
 # create LAMMPS box bounds based on pbcflag
 
 natoms = xyz.natoms
@@ -750,7 +748,7 @@ else:
     zlo = min(zlo,float(z[i]))
     xhi = max(xhi,float(x[i]))
     yhi = max(yhi,float(y[i]))
-    zhi = max(zhi,float(z[i]))  
+    zhi = max(zhi,float(z[i]))
   boxlo = [xlo-DELTA,ylo-DELTA,zlo-DELTA]
   boxhi = [xhi+DELTA,yhi+DELTA,zhi+DELTA]
 
@@ -941,7 +939,7 @@ for atom1 in id:
     if atom1 < atom2:
       if len(bonds[atom1-1]) != 3: continue
       if len(bonds[atom2-1]) != 3: continue
-      
+
       if bonds[atom1-1][0] == atom2:
         atom3 = bonds[atom1-1][1]
         atom4 = bonds[atom1-1][2]
@@ -1006,7 +1004,7 @@ classes = prm.classes
 bdict = {}
 for m,params in enumerate(prm.bondparams):
   bdict[(params[0],params[1])] = (m,params)
-         
+
 flags = len(prm.bondparams)*[0]
 btype = []
 bparams = []
@@ -1016,17 +1014,17 @@ for atom1,atom2 in blist:
   type2 = type[atom2-1]
   c1 = classes[type1-1]
   c2 = classes[type2-1]
-  
+
   if (c1,c2) in bdict: m,params = bdict[(c1,c2)]
   elif (c2,c1) in bdict: m,params = bdict[(c2,c1)]
   else: error("bond not found: %d %d: %d %d" % (atom1,atom2,c1,c2))
-    
+
   if not flags[m]:
     v1,v2,v3,v4 = params[2:]
     bparams.append((v1,v2,v3,v4))
     flags[m] = len(bparams)
   btype.append(flags[m])
-  
+
 # generate atype = LAMMPS type of each angle
 # generate aparams = LAMMPS params for each angle type
 # flags[i] = which LAMMPS angle type (1-N) the Tinker FF file angle I is
@@ -1047,7 +1045,7 @@ for m,params in enumerate(prm.angleparams):
   adict[(params[0],params[1],params[2])] = (noptions,params)
   n = len(params[3])
   noptions += n
-  
+
 flags = noptions*[0]
 atype = []
 aparams = []
@@ -1072,11 +1070,11 @@ for i,one in enumerate(alist):
     #   from Bond Stretching section of PRM file
     # since in general r1 != r2, the LAMMPS AngleAmoeba class requires
     #   the 3 atoms in the angle be in the order that matches r1 and r2
-    
+
     if c1 != c3 and (c3,c2,c1) in adict:
       m,params = adict[(c3,c2,c1)]
       alist[i] = (atom3,atom2,atom1)
-      
+
     # params is a sequence of 1 or 2 or 3 options
     # which = which of 1,2,3 options this atom triplet matches
     # for which = 2 or 3, increment m to index correct position in flags
@@ -1093,41 +1091,43 @@ for i,one in enumerate(alist):
 
     if len(params[3]) == 1:
       which = 1
-      
+
     elif len(params[3]) == 2:
       nbonds,hcount = xyz.angle_hbond_count(atom1,atom2,atom3,lmptype,lmpmass)
-      
-      if nbonds != 3: 
-        print("Center angle atom has wrong bond count")
-        print("  angle atom IDs:",atom1,atom2,atom3)
-        print("  angle atom classes:",c1,c2,c3)
-        print("  Tinker FF file param options:",len(params[3]))
-        print("  Nbonds and hydrogen count:",nbonds,hcount)
-        #sys.exit()      NOTE: allow this for now
+
+      #if nbonds != 3:
+        #print("Center angle atom has wrong bond count")
+        #print("  angle atom IDs:",atom1,atom2,atom3)
+        #print("  angle atom classes:",c1,c2,c3)
+        #print("  Tinker FF file param options:",len(params[3]))
+        #print("  Nbonds and hydrogen count:",nbonds,hcount)
+        # NOTE: allow this for now
+        #sys.exit()
 
       if hcount == 0: which = 1
       elif hcount == 1:
         which = 2
         m += 1
 
-      print("3-bond angle")
-      print("  angle atom IDs:",atom1,atom2,atom3)
-      print("  angle atom classes:",c1,c2,c3)
-      print("  Tinker FF file param options:",len(params[3]))
-      print("  Nbonds and hydrogen count:",nbonds,hcount)
-      print("  which:",which,m)
+      #print("3-bond angle")
+      #print("  angle atom IDs:",atom1,atom2,atom3)
+      #print("  angle atom classes:",c1,c2,c3)
+      #print("  Tinker FF file param options:",len(params[3]))
+      #print("  Nbonds and hydrogen count:",nbonds,hcount)
+      #print("  which:",which,m)
 
     elif len(params[3]) == 3:
       nbonds,hcount = xyz.angle_hbond_count(atom1,atom2,atom3,lmptype,lmpmass)
-      
-      if nbonds != 4: 
-        print("Center angle atom has wrong bond count")
-        print("  angle atom IDs:",atom1,atom2,atom3)
-        print("  angle atom classes:",c1,c2,c3)
-        print("  Tinker FF file param options:",len(params[3]))
-        print("  Nbonds and hydrogen count:",nbonds,hcount)
-        #sys.exit()     NOTE: allow this for now
-        
+
+      #if nbonds != 4:
+        #print("Center angle atom has wrong bond count")
+        #print("  angle atom IDs:",atom1,atom2,atom3)
+        #print("  angle atom classes:",c1,c2,c3)
+        #print("  Tinker FF file param options:",len(params[3]))
+        #print("  Nbonds and hydrogen count:",nbonds,hcount)
+        # NOTE: allow this for now
+        #sys.exit()
+
       if hcount == 0: which = 1
       elif hcount == 1:
         which = 2
@@ -1138,7 +1138,7 @@ for i,one in enumerate(alist):
 
   else:
     error("angle not found: %d %d %d: %d %d %d" % (atom1,atom2,atom3,c1,c2,c3))
-    
+
   if not flags[m]:
     pflag,ubflag,v1,v2,v3,v4,v5,v6 = params[3][which-1]
     aparams.append((pflag,ubflag,v1,v2,v3,v4,v5,v6))
@@ -1157,7 +1157,7 @@ for v1,v2,v3,v4,v5,v6,v7 in prm.bondangleparams:
 baparams = []
 
 for itype in range(len(aparams)):
-  iangle = atype.index(itype+1) 
+  iangle = atype.index(itype+1)
   atom1,atom2,atom3 = alist[iangle]
   type1 = type[atom1-1]
   type2 = type[atom2-1]
@@ -1171,9 +1171,10 @@ for itype in range(len(aparams)):
   elif (c3,c2,c1) in badict:
     n1,n2,r1,r2 = badict[(c3,c2,c1)]
   else:
-    print("Bond-stretch angle triplet not found: %d %d %d" % (c1,c2,c3))
+    # NOTE: just for debugging
+    #print("Bond-stretch angle triplet not found: %d %d %d" % (c1,c2,c3))
     n1,n2,r1,r2 = 4*[0.0]
-    
+
   baparams.append((n1,n2,r1,r2))
 
 # augment the aparams with Urey_Bradley terms from ureyparams
@@ -1188,7 +1189,7 @@ for v1,v2,v3,v4,v5 in prm.ureyparams:
 ubparams = []
 
 for itype in range(len(aparams)):
-  iangle = atype.index(itype+1) 
+  iangle = atype.index(itype+1)
   atom1,atom2,atom3 = alist[iangle]
   type1 = type[atom1-1]
   type2 = type[atom2-1]
@@ -1198,7 +1199,7 @@ for itype in range(len(aparams)):
   c3 = classes[type3-1]
 
   # if UB settings exist for this angle type, set ubflag in aparams to 1
-  
+
   if (c1,c2,c3) in ubdict:
     r1,r2 = ubdict[(c1,c2,c3)]
     pflag,ubflag,v1,v2,v3,v4,v5,v6 = aparams[itype]
@@ -1211,7 +1212,7 @@ for itype in range(len(aparams)):
     aparams[itype] = (pflag,ubflag,v1,v2,v3,v4,v5,v6)
   else:
     r1,r2 = 2*[0.0]
-    
+
   ubparams.append((r1,r2))
 
 # generate dtype = LAMMPS type of each dihedral
@@ -1243,7 +1244,7 @@ for atom1,atom2,atom3,atom4 in dlist:
   c2 = classes[type2-1]
   c3 = classes[type3-1]
   c4 = classes[type4-1]
-  
+
   if (c1,c2,c3,c4) in ddict: m,params = ddict[(c1,c2,c3,c4)]
   elif (c4,c3,c2,c1) in ddict: m,params = ddict[(c4,c3,c2,c1)]
   else:
@@ -1289,11 +1290,11 @@ for atom1,atom2,atom3,atom4 in olist:
 
   # 4-tuple is only an improper if matches an entry in PRM file
   # olist_reduced = list of just these 4-tuples
-  
+
   if (c1,c2) in odict:
     m,params = odict[(c1,c2)]
     olist_reduced.append((atom1,atom2,atom3,atom4))
-    
+
     if not flags[m]:
       oneparams = params[4:]
       oparams.append(oneparams)
@@ -1319,7 +1320,7 @@ classes = prm.classes
 pitdict = {}
 for m,params in enumerate(prm.pitorsionparams):
   pitdict[(params[0],params[1])] = (m,params)
-         
+
 flags = len(prm.pitorsionparams)*[0]
 pitorsiontype = []
 pitorsionparams = []
@@ -1333,7 +1334,7 @@ for tmp1,tmp2,atom1,atom2,tmp3,tmp4 in pitorsionlist:
 
   # 6-tuple is only a PiTorsion if central 2 atoms match an entry in PRM file
   # pitorsionlist_reduced = list of just these 6-tuples
-  
+
   if (c1,c2) in pitdict or (c2,c1) in pitdict:
     if (c1,c2) in pitdict: m,params = pitdict[(c1,c2)]
     else: m,params = pitdict[(c2,c1)]
@@ -1344,7 +1345,7 @@ for tmp1,tmp2,atom1,atom2,tmp3,tmp4 in pitorsionlist:
       pitorsionparams.append(v1)
       flags[m] = len(pitorsionparams)
     pitorsiontype.append(flags[m])
-    
+
 # replace original pitorsionlist with reduced version
 
 pitorsionlist = pitorsionlist_reduced
@@ -1384,7 +1385,7 @@ for atom1,atom2,atom3,atom4,atom5 in bitorsionlist:
 
   # 5-tuple is only a BiTorsion if 5 atoms match an entry in PRM file
   # bitorsionlist_reduced = list of just these 5-tuples
-  
+
   if (c1,c2,c3,c4,c5) in bitdict or (c5,c4,c3,c2,c1) in bitdict:
     if (c1,c2,c3,c4,c5) in bitdict: m,params = bitdict[(c1,c2,c3,c4,c5)]
     else: m,params = bitdict[(c5,c4,c3,c2,c1)]
@@ -1395,7 +1396,7 @@ for atom1,atom2,atom3,atom4,atom5 in bitorsionlist:
       bitorsionparams.append(v1)
       flags[m] = len(bitorsionparams)
     bitorsiontype.append(flags[m])
-    
+
 # replace original bitorsionlist with reduced version
 
 bitorsionlist = bitorsionlist_reduced
@@ -1436,7 +1437,7 @@ bitorsionlist = bitorsionlist_reduced
 #      if tgroup[j-1] > 0: continue
 #      if ttype[j-1] not in polgroup[ttype[m-1]-1]: continue
 #      stack.append(j)
-      
+
 # ----------------------------------------
 # write LAMMPS data file via Pizza.py data class
 # ----------------------------------------
@@ -1494,7 +1495,7 @@ d.sections["Tinker Types"] = lines
 if nbonds:
   d.headers["bonds"] = len(blist)
   d.headers["bond types"] = len(bparams)
-  
+
   lines = []
   for i,one in enumerate(bparams):
     strone = [str(single) for single in one]
@@ -1502,7 +1503,7 @@ if nbonds:
     lines.append(line+'\n')
   d.sections["Bond Coeffs"] = lines
 
-  lines = [] 
+  lines = []
   for i,one in enumerate(blist):
     line = "%d %d %d %d" % (i+1,btype[i],one[0],one[1])
     lines.append(line+'\n')
@@ -1511,7 +1512,7 @@ if nbonds:
 if nangles:
   d.headers["angles"] = len(alist)
   d.headers["angle types"] = len(aparams)
-  
+
   lines = []
   for i,one in enumerate(aparams):
     strone = [str(single) for single in one]
@@ -1533,7 +1534,7 @@ if nangles:
     lines.append(line+'\n')
   d.sections["UreyBradley Coeffs"] = lines
 
-  lines = [] 
+  lines = []
   for i,one in enumerate(alist):
     line = "%d %d %d %d %d" % (i+1,atype[i],one[0],one[1],one[2])
     lines.append(line+'\n')
@@ -1542,7 +1543,7 @@ if nangles:
 if ndihedrals:
   d.headers["dihedrals"] = len(dlist)
   d.headers["dihedral types"] = len(dparams)
-  
+
   lines = []
   for i,one in enumerate(dparams):
     strone = [str(single) for single in one]
@@ -1550,7 +1551,7 @@ if ndihedrals:
     lines.append(line+'\n')
   d.sections["Dihedral Coeffs"] = lines
 
-  lines = [] 
+  lines = []
   for i,one in enumerate(dlist):
     line = "%d %d %d %d %d %d" % (i+1,dtype[i],one[0],one[1],one[2],one[3])
     lines.append(line+'\n')
@@ -1559,7 +1560,7 @@ if ndihedrals:
 if nimpropers:
   d.headers["impropers"] = len(olist)
   d.headers["improper types"] = len(oparams)
-  
+
   lines = []
   for i,one in enumerate(oparams):
     strone = [str(single) for single in one]
@@ -1567,7 +1568,7 @@ if nimpropers:
     lines.append(line+'\n')
   d.sections["Improper Coeffs"] = lines
 
-  lines = [] 
+  lines = []
   for i,one in enumerate(olist):
     line = "%d %d %d %d %d %d" % (i+1,otype[i],one[0],one[1],one[2],one[3])
     lines.append(line+'\n')
@@ -1576,7 +1577,7 @@ if nimpropers:
 if npitorsions:
   d.headers["pitorsions"] = len(pitorsionlist)
   d.headers["pitorsion types"] = len(pitorsionparams)
-  
+
   lines = []
   for i,one in enumerate(pitorsionparams):
     strone = [str(single) for single in one]
@@ -1584,7 +1585,7 @@ if npitorsions:
     lines.append(line+'\n')
   d.sections["PiTorsion Coeffs"] = lines
 
-  lines = [] 
+  lines = []
   for i,one in enumerate(pitorsionlist):
     line = "%d %d %d %d %d %d %d %d" % \
            (i+1,pitorsiontype[i],one[0],one[1],one[2],one[3],one[4],one[5])
@@ -1595,7 +1596,7 @@ if nbitorsions:
   d.headers["bitorsions"] = len(bitorsionlist)
 
   # if there are bitorsions, then -bitorsion file must have been specified
-  
+
   if not bitorsionfile:
     error("no -bitorsion file was specified, but %d bitorsions exist" % \
           nbitorsions)
@@ -1613,8 +1614,8 @@ if nbitorsions:
         xgrid,ygrid,value = array[ix][iy]
         print(" ",xgrid,ygrid,value, file=fp)
   fp.close()
-  
-  lines = [] 
+
+  lines = []
   for i,one in enumerate(bitorsionlist):
     line = "%d %d %d %d %d %d %d" % \
            (i+1,bitorsiontype[i],one[0],one[1],one[2],one[3],one[4])
@@ -1629,7 +1630,7 @@ print("Natoms =",natoms)
 print("Ntypes =",ntypes)
 print("Tinker XYZ types =",len(tink2lmp))
 print("Tinker PRM types =",prm.ntypes)
-#print "Tinker groups =",ngroups
+#print("Tinker groups =",ngroups)
 print("Nmol =",nmol)
 print("Nbonds =",nbonds)
 print("Nangles =",nangles)

From 2b126a00b18bbe37ab3e5ffad3b1f8181916103e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 29 Jul 2022 19:19:23 -0400
Subject: [PATCH 118/443] update Pizza.py URLs

---
 python/examples/pizza/dump.py    | 2 +-
 python/examples/pizza/gl.py      | 2 +-
 python/examples/pizza/gnu.py     | 2 +-
 python/examples/pizza/pdbfile.py | 2 +-
 python/examples/pizza/vizinfo.py | 2 +-
 python/examples/pizza/vmd.py     | 2 +-
 tools/python/README              | 2 +-
 tools/python/pizza/cfg.py        | 2 +-
 tools/python/pizza/dump.py       | 2 +-
 tools/python/pizza/gnu.py        | 2 +-
 tools/python/pizza/log.py        | 2 +-
 tools/python/pizza/pdbfile.py    | 2 +-
 tools/python/pizza/xyz.py        | 2 +-
 tools/tinker/data.py             | 2 +-
 14 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/python/examples/pizza/dump.py b/python/examples/pizza/dump.py
index 5c7fab33ae..cdc73a8b38 100644
--- a/python/examples/pizza/dump.py
+++ b/python/examples/pizza/dump.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/python/examples/pizza/gl.py b/python/examples/pizza/gl.py
index d4b4f313c3..7c5633ac55 100644
--- a/python/examples/pizza/gl.py
+++ b/python/examples/pizza/gl.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/python/examples/pizza/gnu.py b/python/examples/pizza/gnu.py
index 6e0fc1ee0b..712b47d6ac 100644
--- a/python/examples/pizza/gnu.py
+++ b/python/examples/pizza/gnu.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/python/examples/pizza/pdbfile.py b/python/examples/pizza/pdbfile.py
index efdf32fab1..7ae3546faf 100644
--- a/python/examples/pizza/pdbfile.py
+++ b/python/examples/pizza/pdbfile.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/python/examples/pizza/vizinfo.py b/python/examples/pizza/vizinfo.py
index ebf490584e..a150a9c84f 100644
--- a/python/examples/pizza/vizinfo.py
+++ b/python/examples/pizza/vizinfo.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/python/examples/pizza/vmd.py b/python/examples/pizza/vmd.py
index 72da0f1a1d..00b8615092 100644
--- a/python/examples/pizza/vmd.py
+++ b/python/examples/pizza/vmd.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/tools/python/README b/tools/python/README
index 7067d1b9e1..433b86b315 100644
--- a/tools/python/README
+++ b/tools/python/README
@@ -30,7 +30,7 @@ scripts expose, so if you want to do something beyond what these
 scripts perform, you should learn about Pizza.py.  See this WWW page
 for details and download info:
 
-www.sandia.gov/~sjplimp/pizza.html
+https://lammps.github.io/pizza
 
 The tools in the Pizza.py src directory are identical to those in the
 pizza sub-directory of lammps/tools/python.  The header section of
diff --git a/tools/python/pizza/cfg.py b/tools/python/pizza/cfg.py
index d39d8990ce..dc64ef50ff 100644
--- a/tools/python/pizza/cfg.py
+++ b/tools/python/pizza/cfg.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py
index 015cd8f0e7..6224192093 100644
--- a/tools/python/pizza/dump.py
+++ b/tools/python/pizza/dump.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/tools/python/pizza/gnu.py b/tools/python/pizza/gnu.py
index 41d19e0139..004c837f63 100644
--- a/tools/python/pizza/gnu.py
+++ b/tools/python/pizza/gnu.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/tools/python/pizza/log.py b/tools/python/pizza/log.py
index d967b4a33a..92190ec929 100644
--- a/tools/python/pizza/log.py
+++ b/tools/python/pizza/log.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/tools/python/pizza/pdbfile.py b/tools/python/pizza/pdbfile.py
index efdf32fab1..7ae3546faf 100644
--- a/tools/python/pizza/pdbfile.py
+++ b/tools/python/pizza/pdbfile.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/tools/python/pizza/xyz.py b/tools/python/pizza/xyz.py
index 1b905cc046..0d96e15096 100644
--- a/tools/python/pizza/xyz.py
+++ b/tools/python/pizza/xyz.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/tools/tinker/data.py b/tools/tinker/data.py
index b75536da93..5d6951422f 100644
--- a/tools/tinker/data.py
+++ b/tools/tinker/data.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract

From 3f293e1c136ae8b0afe9854f3da9b42a98dd94f8 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@outlook.com>
Date: Fri, 29 Jul 2022 17:56:01 -0600
Subject: [PATCH 119/443] Use pip install -e util/converters in doc build

---
 doc/Makefile | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/doc/Makefile b/doc/Makefile
index 8841ae4825..45cd5767b1 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -242,7 +242,6 @@ $(MATHJAX):
 $(ANCHORCHECK): $(VENV)
 	@( \
 		. $(VENV)/bin/activate; \
-		(cd utils/converters;\
-		python setup.py develop);\
+		pip install -e utils/converters;\
 		deactivate;\
 	)

From daec261fa117166ba0fa4f70343499f664456162 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 30 Jul 2022 17:26:46 -0400
Subject: [PATCH 120/443] use $(PIP_OPTIONS) consistently

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

diff --git a/doc/Makefile b/doc/Makefile
index 45cd5767b1..4bbc252fb6 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -242,6 +242,6 @@ $(MATHJAX):
 $(ANCHORCHECK): $(VENV)
 	@( \
 		. $(VENV)/bin/activate; \
-		pip install -e utils/converters;\
+		pip $(PIP_OPTIONS) install -e utils/converters;\
 		deactivate;\
 	)

From c5e1ce0b59c2df708d3b72b1bfeef7d7a25b8ffa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 31 Jul 2022 16:56:47 -0400
Subject: [PATCH 121/443] switch from master to develop

---
 .github/codecov.yml | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/codecov.yml b/.github/codecov.yml
index 4645f52f7f..3c4ff888a4 100644
--- a/.github/codecov.yml
+++ b/.github/codecov.yml
@@ -7,7 +7,7 @@ coverage:
         threshold: 10%
         only_pulls: false
         branches:
-          - "master"
+          - "develop"
         flags:
           - "unit"
         paths:
@@ -16,14 +16,14 @@ coverage:
     project:
         default:
             branches:
-              - "master"
+              - "develop"
             paths:
               - "src"
             informational: true
     patch:
         default:
             branches:
-              - "master"
+              - "develop"
             paths:
               - "src"
             informational: true

From 00cd92954c7eb02333692a339ebb567b3f727e27 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 31 Jul 2022 18:32:52 -0400
Subject: [PATCH 122/443] match pow(0,0) = 1.0 behavior in powint()

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

diff --git a/src/math_special.h b/src/math_special.h
index 51462922ac..98d489f251 100644
--- a/src/math_special.h
+++ b/src/math_special.h
@@ -138,6 +138,7 @@ namespace MathSpecial {
   {
     double yy, ww;
 
+    if (n == 0) return 1.0;
     if (x == 0.0) return 0.0;
     int nn = (n > 0) ? n : -n;
     ww = x;

From acadc299a75bb8111ab81ea48bfa715db9ae56e3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 31 Jul 2022 18:35:04 -0400
Subject: [PATCH 123/443] apply powint() in a few more cases

---
 src/MANYBODY/pair_airebo.cpp | 18 ++++++++----------
 1 file changed, 8 insertions(+), 10 deletions(-)

diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index 90e43b7a6d..dc2a89e48e 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -318,10 +318,10 @@ double PairAIREBO::init_one(int i, int j)
 
   } else {
 
-    lj1[ii][jj] = 48.0 * epsilon[ii][jj] * pow(sigma[ii][jj],12.0);
-    lj2[ii][jj] = 24.0 * epsilon[ii][jj] * pow(sigma[ii][jj],6.0);
-    lj3[ii][jj] = 4.0 * epsilon[ii][jj] * pow(sigma[ii][jj],12.0);
-    lj4[ii][jj] = 4.0 * epsilon[ii][jj] * pow(sigma[ii][jj],6.0);
+    lj1[ii][jj] = 48.0 * epsilon[ii][jj] * powint(sigma[ii][jj],12);
+    lj2[ii][jj] = 24.0 * epsilon[ii][jj] * powint(sigma[ii][jj],6);
+    lj3[ii][jj] = 4.0 * epsilon[ii][jj] * powint(sigma[ii][jj],12);
+    lj4[ii][jj] = 4.0 * epsilon[ii][jj] * powint(sigma[ii][jj],6);
   }
 
   cutghost[j][i] = cutghost[i][j];
@@ -4038,8 +4038,7 @@ def output_matrix(n, k, A):
    tricubic spline coefficient calculation
 ------------------------------------------------------------------------- */
 
-void PairAIREBO::Sptricubic_patch_adjust(double * dl, double wid, double lo,
-                                         char dir) {
+void PairAIREBO::Sptricubic_patch_adjust(double *dl, double wid, double lo, char dir) {
   int rowOuterL = 16, rowInnerL = 1, colL = 4;
   if (dir == 'R') {
     rowOuterL = 4;
@@ -4057,7 +4056,7 @@ void PairAIREBO::Sptricubic_patch_adjust(double * dl, double wid, double lo,
         double acc = 0;
         for (int k = col; k < 4; k++) {
           acc += dl[rowOuterL * rowOuter + rowInnerL * rowInner + colL * k]
-               * pow(wid, -k) * pow(-lo, k - col) * binomial[k] / binomial[col]
+               * powint(wid, -k) * powint(-lo, k - col) * binomial[k] / binomial[col]
                / binomial[k - col];
         }
         dl[rowOuterL * rowOuter + rowInnerL * rowInner + colL * col] = acc;
@@ -4162,8 +4161,7 @@ void PairAIREBO::Sptricubic_patch_coeffs(
    bicubic spline coefficient calculation
 ------------------------------------------------------------------------- */
 
-void PairAIREBO::Spbicubic_patch_adjust(double * dl, double wid, double lo,
-                                        char dir) {
+void PairAIREBO::Spbicubic_patch_adjust(double *dl, double wid, double lo, char dir) {
   int rowL = dir == 'R' ? 1 : 4;
   int colL = dir == 'L' ? 1 : 4;
   double binomial[5] = {1, 1, 2, 6};
@@ -4171,7 +4169,7 @@ void PairAIREBO::Spbicubic_patch_adjust(double * dl, double wid, double lo,
     for (int col = 0; col < 4; col++) {
       double acc = 0;
       for (int k = col; k < 4; k++) {
-        acc += dl[rowL * row + colL * k] * pow(wid, -k) * pow(-lo, k - col)
+        acc += dl[rowL * row + colL * k] * powint(wid, -k) * powint(-lo, k - col)
              * binomial[k] / binomial[col] / binomial[k - col];
       }
       dl[rowL * row + colL * col] = acc;

From c0f4650d59a4b49e8a6808df178033a16725a2a7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 1 Aug 2022 03:54:39 -0400
Subject: [PATCH 124/443] add some .. versionadded:: statements to indicate the
 version a feature was added

---
 doc/src/Packages_details.rst     |  4 ++++
 doc/src/compute_born_matrix.rst  |  2 ++
 doc/src/create_atoms.rst         |  4 ++++
 doc/src/dump.rst                 |  2 ++
 doc/src/dump_modify.rst          |  2 ++
 doc/src/fix_ave_time.rst         |  4 ++++
 doc/src/pair_smatb.rst           | 23 +++++++++++++----------
 doc/src/pair_sw.rst              |  2 ++
 doc/src/pair_sw_angle_table.rst  |  2 ++
 doc/src/pair_threebody_table.rst |  2 ++
 doc/src/thermo_modify.rst        |  2 ++
 11 files changed, 39 insertions(+), 10 deletions(-)

diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index 2880e138a9..7a16637cf0 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -317,6 +317,8 @@ models for mesoscale simulations of solids and fracture.  See the
 
 **Authors:** Joel T. Clemmer (Sandia National Labs)
 
+.. versionadded:: 4May2022
+
 **Supporting info:**
 
 * src/BPM filenames -> commands
@@ -845,6 +847,8 @@ groups of atoms that interact with the remaining atoms as electrolyte.
 Ahrens-Iwers (TUHH, Hamburg, Germany), Shern Tee (UQ, Brisbane, Australia) and
 Robert Meissner (TUHH, Hamburg, Germany).
 
+.. versionadded:: 4May2022
+
 **Install:**
 
 This package has :ref:`specific installation instructions <electrode>` on the
diff --git a/doc/src/compute_born_matrix.rst b/doc/src/compute_born_matrix.rst
index 84d002a621..423df9961d 100644
--- a/doc/src/compute_born_matrix.rst
+++ b/doc/src/compute_born_matrix.rst
@@ -33,6 +33,8 @@ Examples
 Description
 """""""""""
 
+.. versionadded:: 4May2022
+
 Define a compute that calculates
 :math:`\frac{\partial{}^2U}{\partial\varepsilon_{i}\partial\varepsilon_{j}}` the
 second derivatives of the potential energy :math:`U` w.r.t. strain
diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst
index c743eacb2b..3834fbb71f 100644
--- a/doc/src/create_atoms.rst
+++ b/doc/src/create_atoms.rst
@@ -136,6 +136,8 @@ positions.
             :align: right
             :target: _images/marble_race.jpg
 
+.. versionadded:: 2Jun2022
+
 For the *mesh* style, a file with a triangle mesh in `STL format
 <https://en.wikipedia.org/wiki/STL_(file_format)>`_ is read and one or
 more particles are placed into the area of each triangle.  The reader
@@ -391,6 +393,8 @@ the atom style.  Its value is a prefactor (must be > 0.0, default is
 individual triangles in the triangle mesh that the particle corresponds
 to.
 
+.. versionadded:: 2Jun2022
+
 The *overlap* keyword only applies to the *random* style.  It prevents
 newly created particles from being created closer than the specified
 *Doverlap* distance from any other particle.  When the particles being
diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index fb291a2bc3..778b6f6682 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -414,6 +414,8 @@ from using the (numerical) atom type to an element name (or some
 other label). This will help many visualization programs to guess
 bonds and colors.
 
+.. versionadded:: 4May2022
+
 Dump style *yaml* has the same command syntax as style *custom* and
 writes YAML format files that can be easily parsed by a variety of data
 processing tools and programming languages.  Each timestep will be
diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst
index fd916beb4e..1fac32e426 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -380,6 +380,8 @@ performed with dump style *xtc*\ .
 
 ----------
 
+.. versionadded:: 4May2022
+
 The *colname* keyword can be used to change the default header keyword
 for dump styles: *atom*, *custom*, and *cfg* and their compressed, ADIOS,
 and MPIIO variants.  The setting for *ID string* replaces the default
diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst
index 99300cfe26..bcc7dd4997 100644
--- a/doc/src/fix_ave_time.rst
+++ b/doc/src/fix_ave_time.rst
@@ -277,6 +277,8 @@ is the length of the input vectors, and the number of columns is the
 number of values.  Thus the file ends up to be a series of these array
 sections.
 
+.. versionadded:: 4May2022
+
 If the filename ends in '.yaml' or '.yml' then the output format
 conforms to the `YAML standard <https://yaml.org/>`_ which allows
 easy import that data into tools and scripts that support reading YAML
@@ -329,6 +331,8 @@ appropriate fields from the fix ave/time command.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
+.. versionadded:: 4May2022
+
 No information about this fix is written to :doc:`binary restart files
 <restart>`.  The :doc:`fix_modify colname <fix_modify>` option can be
 used to change the name of the column in the output file.  When writing
diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst
index 73f3781f90..864bea1478 100644
--- a/doc/src/pair_smatb.rst
+++ b/doc/src/pair_smatb.rst
@@ -14,13 +14,9 @@ Syntax
 
    pair_style style args
 
-* style = *smatb*
+* style = *smatb* or *smatb/single*
 * args = none
 
-.. parsed-literal::
-
-     *smatb*
-
 Examples
 """"""""
 
@@ -29,13 +25,18 @@ Examples
    pair_style smatb
    pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
 
+   pair_style smatb/single
+   pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
+
 
 Description
 """""""""""
 
-The *smatb* styles compute the Second Moment Approximation to the Tight Binding
-:ref:`(Cyrot) <Cyrot>`, :ref:`(Gupta) <Gupta>`, :ref:`(Rosato) <Rosato>`,
-given by
+.. versionadded:: 4May2022
+
+The *smatb* and *smatb/single* styles compute the Second Moment
+Approximation to the Tight Binding :ref:`(Cyrot) <Cyrot>`,
+:ref:`(Gupta) <Gupta>`, :ref:`(Rosato) <Rosato>`, given by
 
 .. math::
       E_{i}  = \sum_{j,R_{ij}\leq R_{c}} \alpha(R_{ij}) - \sqrt{\sum_{j,R_{ij}\leq R_{c}}\Xi^2(R_{ij})}
@@ -66,6 +67,8 @@ exponential terms and their first and second derivatives are smoothly
 reduced to zero, from the inner cutoff :math:`R_{sc}` to the outer
 cutoff :math:`R_{c}`.
 
+The *smatb/single* style is an optimization when using only a single atom type.
+
 Coefficients
 """"""""""""
 
@@ -100,10 +103,10 @@ For atom type pairs I,J and I != J the coefficients are not automatically mixed.
 Restrictions
 """"""""""""
 
-This pair style is part of the SMTBQ package and is only enabled
+These pair styles are part of the SMTBQ package and are only enabled
 if LAMMPS is built with that package.  See the :doc:`Build package <Build_package>` page for more info.
 
-These pair potentials require the :doc:`newton <newton>` setting to be "on" for pair interactions.
+These pair styles require the :doc:`newton <newton>` setting to be "on" for pair interactions.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst
index c456b2f422..438eabc711 100644
--- a/doc/src/pair_sw.rst
+++ b/doc/src/pair_sw.rst
@@ -75,6 +75,8 @@ where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a
 three-body term.  The summations in the formula are over all neighbors J
 and K of atom I within a cutoff distance :math:`a `\sigma`.
 
+.. versionadded:: 14Dec2021
+
 The *sw/mod* style is designed for simulations of materials when
 distinguishing three-body angles are necessary, such as borophene and
 transition metal dichalcogenides, which cannot be described by the
diff --git a/doc/src/pair_sw_angle_table.rst b/doc/src/pair_sw_angle_table.rst
index 65e73d4445..462cc1a1a3 100644
--- a/doc/src/pair_sw_angle_table.rst
+++ b/doc/src/pair_sw_angle_table.rst
@@ -31,6 +31,8 @@ Used in example input script:
 Description
 """""""""""
 
+.. versionadded:: 2Jun2022
+
 The *sw/angle/table* style is a modification of the original
 :doc:`pair_style sw <pair_sw>`. It has been developed for coarse-grained
 simulations (of water) (:ref:`Scherer1 <Scherer1>`), but can be employed
diff --git a/doc/src/pair_threebody_table.rst b/doc/src/pair_threebody_table.rst
index 19c90feccd..5af82ce5fc 100644
--- a/doc/src/pair_threebody_table.rst
+++ b/doc/src/pair_threebody_table.rst
@@ -35,6 +35,8 @@ Used in example input scripts:
 Description
 """""""""""
 
+.. versionadded:: 2Jun2022
+
 The *threebody/table* style is a pair style for generic tabulated
 three-body interactions.  It has been developed for (coarse-grained)
 simulations (of water) with Kernel-based machine learning (ML)
diff --git a/doc/src/thermo_modify.rst b/doc/src/thermo_modify.rst
index 225dafdc33..10b3a44f4f 100644
--- a/doc/src/thermo_modify.rst
+++ b/doc/src/thermo_modify.rst
@@ -153,6 +153,8 @@ containing the timestep and CPU time ("multi"), or in a YAML format
 block ("yaml").  This modify option overrides the *one*, *multi*, or
 *yaml* thermo_style settings.
 
+.. versionadded:: 4May2022
+
 The *colname* keyword can be used to change the default header keyword
 for a column or field of thermodynamic output.  The setting for *ID
 string* replaces the default text with the provided string.  *ID* can be

From 20c1644e6d13f355dbf905cbaaea60975a75ea99 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 1 Aug 2022 15:10:49 -0600
Subject: [PATCH 125/443] adjusted kspace solver portion of page

---
 doc/src/pair_dipole.rst | 31 ++++++++++++-------------------
 1 file changed, 12 insertions(+), 19 deletions(-)

diff --git a/doc/src/pair_dipole.rst b/doc/src/pair_dipole.rst
index bd6bf483c4..a8eb9b4c3a 100644
--- a/doc/src/pair_dipole.rst
+++ b/doc/src/pair_dipole.rst
@@ -235,29 +235,22 @@ point-dipole interactions as discussed in :ref:`(Toukmaji)
 interactions are all supported, along with the standard 12/6
 Lennard-Jones interactions, which are computed with a cutoff.  A
 :doc:`kspace_style <kspace_style>` must be defined to use this pair
-style.  It can be one of these options, all of which compute the
-long-range portion of dipole-dipole interactions:
+style.  If only dipoles (not point charges) are included in the model,
+the kspace style can be one of these 3 options, all of which compute
+the long-range portion of dipole-dipole interactions.  If the model
+includes point charges only the first of these kspace styles can be
+used:
 
+* :doc:`kspace_style ewald/disp <kspace_style>`
 * :doc:`kspace_style ewald/dipole <kspace_style>`
-* :doc:`kspace_style ewald/disp/dipole <kspace_style>`
 * :doc:`kspace_style pppm/dipole <kspace_style>`
 
-Style *lj/long/dipole/long* has options to compute the short-range
-portion of both 12/6 Lennard-Jones (LJ) and point-dipole interactions
-in a long-range context.  The options are selected by the *flag_lj*
-and *flag_coul* setings.  For *flag_coul* is set to *long*,
-point-dipole interactions are computed as as discussed in
-:ref:`(Toukmaji) <Toukmaji2>`.  Dipole-dipole, dipole-charge, and
-charge-charge interactions are all supported.  If *flag_coul* is set
-to *off*, no charge and dipole interactions are computed.
-
-For LJ interactions, the *flag_lj* setting can be *long*, *cut*, or
-*off*.  If *long* is used, the doc:`kspace_style ewald/disp/dipole
-<kspace_style>` command must be used.  If *cut* is used, LJ
-interactions are only short-range and any of the 3 solvers listed
-above for style *lj/cut/dipole/long* can be used.  If *off* is used,
-no LJ interactions are not computed.  Any of the 3 solvers listed
-above can be used for Coulombic long-range interactions.
+Style *lj/long/dipole/long* has the same functionality as style
+*lj/cut/dipole/long*, except it also has an option to compute 12/6
+Lennard-Jones interactions for use with a long-range dispersion kspace
+style.  This is done by setting its *flag_lj* argument to *long*.  For
+long-range LJ interactions, the doc:`kspace_style ewald/disp
+<kspace_style>` command must be used.
 
 ----------
 

From 2dd7c23b6f4b5887c1eba92b36ad73b9e0f7c0dd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 2 Aug 2022 10:37:50 -0400
Subject: [PATCH 126/443] small performance tweak for 5th order spline
 evaluation

---
 src/MANYBODY/pair_airebo.cpp | 42 +++++-------------------------------
 src/MANYBODY/pair_airebo.h   | 35 ++++++++++++++++++++++++------
 2 files changed, 34 insertions(+), 43 deletions(-)

diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index dc2a89e48e..fa3f407fc1 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -66,7 +66,6 @@ PairAIREBO::PairAIREBO(LAMMPS *lmp)
   pgsize = oneatom = 0;
 
   nC = nH = nullptr;
-  map = nullptr;
   manybody_flag = 1;
   centroidstressflag = CENTROID_NOTAVAIL;
 
@@ -98,7 +97,6 @@ PairAIREBO::~PairAIREBO()
     memory->destroy(lj2);
     memory->destroy(lj3);
     memory->destroy(lj4);
-    delete[] map;
   }
 }
 
@@ -3628,16 +3626,12 @@ void PairAIREBO::read_file(char *filename)
         }
       }
     } catch (TokenizerException &e) {
-      std::string msg = fmt::format("ERROR reading {} section in {} file\n"
-                                    "REASON: {}\n",
-                                    current_section, potential_name, e.what());
-      error->one(FLERR, msg);
+      error->one(FLERR, "reading {} section in {} file\nREASON: {}\n",
+                 current_section, potential_name, e.what());
+
     } catch (FileReaderException &fre) {
-      error->one(FLERR, fre.what());
-      std::string msg = fmt::format("ERROR reading {} section in {} file\n"
-                                    "REASON: {}\n",
+      error->one(FLERR, "reading {} section in {} file\nREASON: {}\n",
                                     current_section, potential_name, fre.what());
-      error->one(FLERR, msg);
     }
 
     // store read-in values in arrays
@@ -3848,32 +3842,6 @@ void PairAIREBO::read_file(char *filename)
 // generic Spline functions
 // ----------------------------------------------------------------------
 
-/* ----------------------------------------------------------------------
-   fifth order spline evaluation
-------------------------------------------------------------------------- */
-
-double PairAIREBO::Sp5th(double x, double coeffs[6], double *df)
-{
-  double f, d;
-  const double x2 = x*x;
-  const double x3 = x2*x;
-
-  f  = coeffs[0];
-  f += coeffs[1]*x;
-  d  = coeffs[1];
-  f += coeffs[2]*x2;
-  d += 2.0*coeffs[2]*x;
-  f += coeffs[3]*x3;
-  d += 3.0*coeffs[3]*x2;
-  f += coeffs[4]*x2*x2;
-  d += 4.0*coeffs[4]*x3;
-  f += coeffs[5]*x2*x3;
-  d += 5.0*coeffs[5]*x2*x2;
-
-  *df = d;
-  return f;
-}
-
 /* ----------------------------------------------------------------------
    bicubic spline evaluation
 ------------------------------------------------------------------------- */
@@ -4493,6 +4461,6 @@ double PairAIREBO::memory_usage()
   for (int i = 0; i < comm->nthreads; i++)
     bytes += ipage[i].size();
 
-  bytes += (double)2*maxlocal * sizeof(double);
+  bytes += 2.0 * maxlocal * sizeof(double);
   return bytes;
 }
diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h
index f0499e3788..67309ee833 100644
--- a/src/MANYBODY/pair_airebo.h
+++ b/src/MANYBODY/pair_airebo.h
@@ -40,8 +40,6 @@ class PairAIREBO : public Pair {
   enum { AIREBO, REBO_2, AIREBO_M };    // for telling class variants apart in shared code
 
  protected:
-  int *map;    // 0 (C), 1 (H), or -1 ("NULL") for each type
-
   int variant;
   int ljflag, torflag;    // 0/1 if LJ/Morse,torsion terms included
   int morseflag;          // 1 if Morse instead of LJ for non-bonded
@@ -110,7 +108,6 @@ class PairAIREBO : public Pair {
 
   void read_file(char *);
 
-  double Sp5th(double, double *, double *);
   double Spbicubic(double, double, double *, double *);
   double Sptricubic(double, double, double, double *, double *);
   void Sptricubic_patch_adjust(double *, double, double, char);
@@ -128,6 +125,33 @@ class PairAIREBO : public Pair {
   // added to header for inlining
   // ----------------------------------------------------------------------
 
+  /* ----------------------------------------------------------------------
+   fifth order spline evaluation using Horner's rule
+   ------------------------------------------------------------------------- */
+  double Sp5th(const double &x, const double coeffs[6], double *df) const
+  {
+    double f = coeffs[5] * x;
+    double d = 5.0 * coeffs[5] * x;
+    f += coeffs[4];
+    d += 4.0 * coeffs[4];
+    f *= x;
+    d *= x;
+    f += coeffs[3];
+    d += 3.0 * coeffs[3];
+    f *= x;
+    d *= x;
+    f += coeffs[2];
+    d += 2.0 * coeffs[2];
+    f *= x;
+    d *= x;
+    f += coeffs[1];
+    d += coeffs[1];
+    f *= x;
+    f += coeffs[0];
+    *df = d;
+    return f;
+  }
+
   /* ----------------------------------------------------------------------
      cutoff function Sprime
      return cutoff and dX = derivative
@@ -138,7 +162,7 @@ class PairAIREBO : public Pair {
   {
     double cutoff;
 
-    double t = (Xij - Xmin) / (Xmax - Xmin);
+    const double t = (Xij - Xmin) / (Xmax - Xmin);
     if (t <= 0.0) {
       cutoff = 1.0;
       dX = 0.0;
@@ -162,7 +186,7 @@ class PairAIREBO : public Pair {
   {
     double cutoff;
 
-    double t = (Xij - Xmin) / (Xmax - Xmin);
+    const double t = (Xij - Xmin) / (Xmax - Xmin);
     if (t <= 0.0) {
       cutoff = 1.0;
       dX = 0.0;
@@ -180,7 +204,6 @@ class PairAIREBO : public Pair {
 
   inline double kronecker(const int a, const int b) const { return (a == b) ? 1.0 : 0.0; };
 };
-
 }    // namespace LAMMPS_NS
 
 #endif

From d7901cb3aff0b10d95a261df8d839cd3312a0dcb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 2 Aug 2022 13:03:37 -0400
Subject: [PATCH 127/443] step version strings for the next patch release

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

diff --git a/doc/lammps.1 b/doc/lammps.1
index 586627258e..f1a3d0f2f9 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,7 +1,7 @@
-.TH LAMMPS "1" "23 June 2022" "2022-6-23"
+.TH LAMMPS "1" "3 August 2022" "2022-8-3"
 .SH NAME
 .B LAMMPS
-\- Molecular Dynamics Simulator.  Version 23 June 2022
+\- Molecular Dynamics Simulator.  Version 3 August 2022
 
 .SH SYNOPSIS
 .B lmp
diff --git a/src/version.h b/src/version.h
index 4b95d1c910..5358478b59 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "23 Jun 2022"
+#define LAMMPS_VERSION "3 Aug 2022"

From 1eaa807bbfb39654a4a7a2a6d2e20efc2cefa44b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 3 Aug 2022 01:50:11 -0400
Subject: [PATCH 128/443] clarification on what constituets single, double, and
 triple quotes.

---
 doc/src/Commands_parse.rst | 22 ++++++++++++----------
 1 file changed, 12 insertions(+), 10 deletions(-)

diff --git a/doc/src/Commands_parse.rst b/doc/src/Commands_parse.rst
index 497bc9e5d3..f6aa859ac2 100644
--- a/doc/src/Commands_parse.rst
+++ b/doc/src/Commands_parse.rst
@@ -123,14 +123,15 @@ LAMMPS:
 .. _six:
 
 6. If you want text with spaces to be treated as a single argument, it
-   can be enclosed in either single or double or triple quotes.  A long
-   single argument enclosed in single or double quotes can span multiple
-   lines if the "&" character is used, as described above.  When the
-   lines are concatenated together (and the "&" characters and line
-   breaks removed), the text will become a single line.  If you want
-   multiple lines of an argument to retain their line breaks, the text
-   can be enclosed in triple quotes, in which case "&" characters are
-   not needed.  For example:
+   can be enclosed in either single (') or double (") or triple (""")
+   quotes.  A long single argument enclosed in single or double quotes
+   can span multiple lines if the "&" character is used, as described
+   in :ref:`1 <one>` above.  When the lines are concatenated together
+   by LAMMPS (and the "&" characters and line breaks removed), the
+   combined text will become a single line.  If you want multiple lines
+   of an argument to retain their line breaks, the text can be enclosed
+   in triple quotes, in which case "&" characters are not needed and do
+   not function as line continuation character.  For example:
 
    .. code-block:: LAMMPS
 
@@ -144,8 +145,9 @@ LAMMPS:
       System temperature = $t
       """
 
-   In each case, the single, double, or triple quotes are removed when
-   the single argument they enclose is stored internally.
+   In each of these cases, the single, double, or triple quotes are
+   removed and the enclosed text stored internally as a single
+   argument.
 
    See the :doc:`dump modify format <dump_modify>`, :doc:`print
    <print>`, :doc:`if <if>`, and :doc:`python <python>` commands for

From 94c1aa8c5a9a66147f529781fce69f35b76127db Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 3 Aug 2022 13:34:41 -0600
Subject: [PATCH 129/443] tweak dipole doc page

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

diff --git a/doc/src/pair_dipole.rst b/doc/src/pair_dipole.rst
index a8eb9b4c3a..850033453a 100644
--- a/doc/src/pair_dipole.rst
+++ b/doc/src/pair_dipole.rst
@@ -238,8 +238,8 @@ Lennard-Jones interactions, which are computed with a cutoff.  A
 style.  If only dipoles (not point charges) are included in the model,
 the kspace style can be one of these 3 options, all of which compute
 the long-range portion of dipole-dipole interactions.  If the model
-includes point charges only the first of these kspace styles can be
-used:
+includes point charges (in addition to dipoles), then only the first
+of these kspace styles can be used:
 
 * :doc:`kspace_style ewald/disp <kspace_style>`
 * :doc:`kspace_style ewald/dipole <kspace_style>`

From 774a3cb64eb498e060217303ca85041011d2d9c0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Aug 2022 06:43:15 -0400
Subject: [PATCH 130/443] split fix STORE into fix STORE/GLOBAL and fix
 STORE/PERATOM

---
 src/fix_store.cpp                        | 398 -----------------------
 src/fix_store_global.cpp                 | 192 +++++++++++
 src/fix_store_global.h                   |  54 +++
 src/fix_store_peratom.cpp                | 253 ++++++++++++++
 src/{fix_store.h => fix_store_peratom.h} |  40 +--
 5 files changed, 516 insertions(+), 421 deletions(-)
 delete mode 100644 src/fix_store.cpp
 create mode 100644 src/fix_store_global.cpp
 create mode 100644 src/fix_store_global.h
 create mode 100644 src/fix_store_peratom.cpp
 rename src/{fix_store.h => fix_store_peratom.h} (51%)

diff --git a/src/fix_store.cpp b/src/fix_store.cpp
deleted file mode 100644
index b2d4abc975..0000000000
--- a/src/fix_store.cpp
+++ /dev/null
@@ -1,398 +0,0 @@
-// clang-format off
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, 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_store.h"
-
-#include "atom.h"
-#include "comm.h"
-#include "error.h"
-#include "memory.h"
-
-#include <cstring>
-
-using namespace LAMMPS_NS;
-using namespace FixConst;
-
-enum{UNKNOWN,GLOBAL,PERATOM};
-
-/* ---------------------------------------------------------------------- */
-
-FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
-vstore(nullptr), astore(nullptr), rbuf(nullptr)
-{
-  if (narg != 6 && narg != 7) error->all(FLERR,"Illegal fix store command");
-
-  // 4th arg determines GLOBAL vs PERATOM values
-  // global syntax: id group style global n1 n2
-  //   N2 = 1 is vector, N2 > 1 is array, no tensor allowed (yet)
-  // peratom syntax: id group style peratom 0/1 n1 n2 (n3), last arg optional
-  //   0/1 flag = not-store or store peratom values in restart file
-  //   N2 = 1 and no n3 is vector, N2 > 1 and no n3 is array, N3 = tensor
-  //   nvalues = # of peratom values, N = 1 is vector, N > 1 is array
-
-  disable = 0;
-  flavor = UNKNOWN;
-
-  if (strcmp(arg[3],"global") == 0) flavor = GLOBAL;
-  else if (strcmp(arg[3],"peratom") == 0) flavor = PERATOM;
-  else error->all(FLERR,"Illegal fix store command");
-
-  // GLOBAL values are always written to restart file
-  // PERATOM restart_peratom is set by caller
-
-  vecflag = arrayflag = tensorflag = 0;
-
-  if (flavor == GLOBAL) {
-    restart_global = 1;
-    n1 = utils::inumeric(FLERR,arg[4],false,lmp);
-    n2 = utils::inumeric(FLERR,arg[5],false,lmp);
-    if (narg == 7) error->all(FLERR,"Illegal fix store command");
-    if (n1 <= 0 || n2 <= 0) error->all(FLERR,"Illegal fix store command");
-    if (n2 == 1) vecflag = 1;
-    else arrayflag = 1;
-    nrow = n1;
-    ncol = n2;
-  }
-
-  if (flavor == PERATOM) {
-    restart_peratom = utils::inumeric(FLERR,arg[4],false,lmp);
-    n2 = utils::inumeric(FLERR,arg[5],false,lmp);
-    if (narg == 7) n3 = utils::inumeric(FLERR,arg[6],false,lmp);
-    else n3 = 1;
-    if (restart_peratom < 0 || restart_peratom > 1)
-      error->all(FLERR,"Illegal fix store command");
-    if (n2 <= 0 || n3 <= 0) error->all(FLERR,"Illegal fix store command");
-    if (n2 == 1 && narg == 6) vecflag = 1;
-    else if (narg == 6) arrayflag = 1;
-    else tensorflag = 1;
-    nvalues = n2*n3;
-    nbytes = nvalues * sizeof(double);
-  }
-
-  vstore = nullptr;
-  astore = nullptr;
-  tstore = nullptr;
-
-  // allocate data struct and restart buffer rbuf
-  // for PERATOM, register with Atom class
-
-  if (flavor == GLOBAL) {
-    if (vecflag) memory->create(vstore,n1,"fix/store:vstore");
-    else if (arrayflag) memory->create(astore,n1,n2,"fix/store:astore");
-    memory->create(rbuf,n1*n2+2,"fix/store:rbuf");
-  }
-
-  if (flavor == PERATOM) {
-    FixStore::grow_arrays(atom->nmax);
-    atom->add_callback(Atom::GROW);
-    if (restart_peratom) atom->add_callback(Atom::RESTART);
-    rbuf = nullptr;
-  }
-
-  // zero the storage
-  // PERATOM may be comm->exchanged before filled by caller
-
-  if (flavor == GLOBAL) {
-    if (vecflag) {
-      for (int i = 0; i < n1; i++)
-        vstore[i] = 0.0;
-    } else if (arrayflag) {
-      for (int i = 0; i < n1; i++)
-        for (int j = 0; j < n2; j++)
-          astore[i][j] = 0.0;
-    }
-  }
-
-  if (flavor == PERATOM) {
-    int nlocal = atom->nlocal;
-    if (vecflag) {
-      for (int i = 0; i < nlocal; i++)
-        vstore[i] = 0.0;
-    } else if (arrayflag) {
-      for (int i = 0; i < nlocal; i++)
-        for (int j = 0; j < n2; j++)
-          astore[i][j] = 0.0;
-    } else if (tensorflag) {
-      for (int i = 0; i < nlocal; i++)
-        for (int j = 0; j < n2; j++)
-          for (int k = 0; k < n3; k++)
-            tstore[i][j][k] = 0.0;
-    }
-    maxexchange = nvalues;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-FixStore::~FixStore()
-{
-  // unregister callbacks to this fix from Atom class
-
-  if (flavor == PERATOM) {
-    atom->delete_callback(id,Atom::GROW);
-    if (restart_peratom) atom->delete_callback(id,Atom::RESTART);
-  }
-
-  memory->destroy(vstore);
-  memory->destroy(astore);
-  memory->destroy(tstore);
-  memory->destroy(rbuf);
-}
-
-/* ---------------------------------------------------------------------- */
-
-int FixStore::setmask()
-{
-  int mask = 0;
-  return mask;
-}
-
-/* ----------------------------------------------------------------------
-   reset size of global vector/array
-   invoked by caller if size is unknown at time this fix is instantiated
-   caller will do subsequent initialization
-------------------------------------------------------------------------- */
-
- void FixStore::reset_global(int n1_caller, int n2_caller)
-{
-  memory->destroy(vstore);
-  memory->destroy(astore);
-  memory->destroy(rbuf);
-  vstore = nullptr;
-  astore = nullptr;
-
-  vecflag = arrayflag = 0;
-  if (n2_caller == 1) vecflag = 1;
-  else arrayflag = 1;
-
-  n1 = n1_caller;
-  n2 = n2_caller;
-  if (vecflag) memory->create(vstore,n1,"fix/store:vstore");
-  else if (arrayflag) memory->create(astore,n1,n2,"fix/store:astore");
-  memory->create(rbuf,n1*n2+2,"fix/store:rbuf");
-}
-
-/* ----------------------------------------------------------------------
-   write global vector/array to restart file
-------------------------------------------------------------------------- */
-
-void FixStore::write_restart(FILE *fp)
-{
-  // fill rbuf with size and vector/array values
-
-  rbuf[0] = n1;
-  rbuf[1] = n2;
-  if (vecflag) memcpy(&rbuf[2],vstore,n1*sizeof(double));
-  else if (arrayflag) memcpy(&rbuf[2],&astore[0][0],sizeof(double)*n1*n2);
-
-  int n = n1*n2 + 2;
-  if (comm->me == 0) {
-    int size = n * sizeof(double);
-    fwrite(&size,sizeof(int),1,fp);
-    fwrite(rbuf,sizeof(double),n,fp);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   use global array from restart file to restart the Fix
-------------------------------------------------------------------------- */
-
-void FixStore::restart(char *buf)
-{
-  // first 2 values in buf are vec/array sizes
-
-  auto *dbuf = (double *) buf;
-  int n1_restart = dbuf[0];
-  int n2_restart = dbuf[1];
-
-  // if size of vec/array has changed,
-  //   means the restart file is setting size of vec or array and doing init
-  //   because caller did not know size at time this fix was instantiated
-  // reallocate vstore or astore accordingly
-
-  if (n1 != n1_restart || n2 != n2_restart) {
-    memory->destroy(vstore);
-    memory->destroy(astore);
-    memory->destroy(rbuf);
-    vstore = nullptr;
-    astore = nullptr;
-
-    vecflag = arrayflag = 0;
-    if (n2_restart == 1) vecflag = 1;
-    else arrayflag = 1;
-    n1 = n1_restart;
-    n2 = n2_restart;
-    if (vecflag) memory->create(vstore,n1,"fix/store:vstore");
-    else if (arrayflag) memory->create(astore,n1,n2,"fix/store:astore");
-    memory->create(rbuf,n1*n2+2,"fix/store:rbuf");
-  }
-
-  int n = n1*n2;
-  if (vecflag) memcpy(vstore,&dbuf[2],n*sizeof(double));
-  else if (arrayflag) memcpy(&astore[0][0],&dbuf[2],n*sizeof(double));
-}
-
-/* ----------------------------------------------------------------------
-   allocate atom-based array
-------------------------------------------------------------------------- */
-
-void FixStore::grow_arrays(int nmax)
-{
-  if (vecflag) memory->grow(vstore,nmax,"store:vstore");
-  else if (arrayflag) memory->grow(astore,nmax,n2,"store:astore");
-  else if (tensorflag) memory->grow(tstore,nmax,n2,n3,"store:tstore");
-}
-
-/* ----------------------------------------------------------------------
-   copy values within local atom-based array
-------------------------------------------------------------------------- */
-
-void FixStore::copy_arrays(int i, int j, int /*delflag*/)
-{
-  if (disable) return;
-
-  if (vecflag) {
-    vstore[j] = vstore[i];
-  } else if (arrayflag) {
-    for (int m = 0; m < nvalues; m++)
-      astore[j][m] = astore[i][m];
-  } else if (tensorflag) {
-    memcpy(&tstore[j][0][0],&tstore[i][0][0],nbytes);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   pack values in local atom-based array for exchange with another proc
-------------------------------------------------------------------------- */
-
-int FixStore::pack_exchange(int i, double *buf)
-{
-  if (disable) return 0;
-
-  if (vecflag) {
-    buf[0] = vstore[i];
-  } else if (arrayflag) {
-    for (int m = 0; m < nvalues; m++)
-      buf[m] = astore[i][m];
-  } else if (tensorflag) {
-    memcpy(buf,&tstore[i][0][0],nbytes);
-  }
-
-  return nvalues;
-}
-
-/* ----------------------------------------------------------------------
-   unpack values in local atom-based array from exchange with another proc
-------------------------------------------------------------------------- */
-
-int FixStore::unpack_exchange(int nlocal, double *buf)
-{
-  if (disable) return 0;
-
-  if (vecflag) {
-    vstore[nlocal] = buf[0];
-  } else if (arrayflag) {
-    for (int m = 0; m < nvalues; m++)
-      astore[nlocal][m] = buf[m];
-  } else if (tensorflag) {
-    memcpy(&tstore[nlocal][0][0],buf,nbytes);
-  }
-
-  return nvalues;
-}
-
-/* ----------------------------------------------------------------------
-   pack values in local atom-based arrays for restart file
-------------------------------------------------------------------------- */
-
-int FixStore::pack_restart(int i, double *buf)
-{
-  if (disable) {
-    buf[0] = 0;
-    return 1;
-  }
-
-  // pack buf[0] this way because other fixes unpack it
-  buf[0] = nvalues+1;
-
-  if (vecflag) {
-    buf[1] = vstore[i];
-  } else if (arrayflag) {
-    for (int m = 0; m < nvalues; m++)
-      buf[m+1] = astore[i][m];
-  } else if (tensorflag) {
-    memcpy(&buf[1],&tstore[i][0][0],nbytes);
-  }
-
-  return nvalues+1;
-}
-
-/* ----------------------------------------------------------------------
-   unpack values from atom->extra array to restart the fix
-------------------------------------------------------------------------- */
-
-void FixStore::unpack_restart(int nlocal, int nth)
-{
-  if (disable) return;
-
-  double **extra = atom->extra;
-
-  // skip to Nth set of extra values
-  // unpack the Nth first values this way because other fixes pack them
-
-  int m = 0;
-  for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
-  m++;
-
-  if (vecflag) {
-    vstore[nlocal] = extra[nlocal][m];
-  } else if (arrayflag) {
-    for (int i = 0; i < nvalues; i++)
-      astore[nlocal][i] = extra[nlocal][m++];
-  } else if (tensorflag) {
-    memcpy(&tstore[nlocal][0][0],&extra[nlocal][m],nbytes);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   maxsize of any atom's restart data
-------------------------------------------------------------------------- */
-
-int FixStore::maxsize_restart()
-{
-  if (disable) return 1;
-  return nvalues+1;
-}
-
-/* ----------------------------------------------------------------------
-   size of atom nlocal's restart data
-------------------------------------------------------------------------- */
-
-int FixStore::size_restart(int /*nlocal*/)
-{
-  if (disable) return 1;
-  return nvalues+1;
-}
-
-/* ----------------------------------------------------------------------
-   memory usage of global or peratom atom-based array
-------------------------------------------------------------------------- */
-
-double FixStore::memory_usage()
-{
-  double bytes = 0.0;
-  if (flavor == GLOBAL) bytes = (double)n1*n2 * sizeof(double);
-  if (flavor == PERATOM) bytes = (double)atom->nmax*n2*n3 * sizeof(double);
-  return bytes;
-}
diff --git a/src/fix_store_global.cpp b/src/fix_store_global.cpp
new file mode 100644
index 0000000000..10d950fa75
--- /dev/null
+++ b/src/fix_store_global.cpp
@@ -0,0 +1,192 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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_store_global.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "memory.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixStoreGlobal::FixStoreGlobal(LAMMPS *lmp, int narg, char **arg) :
+    Fix(lmp, narg, arg), vstore(nullptr), astore(nullptr), rbuf(nullptr)
+{
+  if (narg != 6 && narg != 7) error->all(FLERR, "Illegal fix store command");
+
+  // syntax: id group style n1 n2
+  //   N2 = 1 is vector, N2 > 1 is array, no tensor allowed (yet)
+
+  vecflag = arrayflag = 0;
+
+  restart_global = 1;
+  n1 = utils::inumeric(FLERR, arg[4], false, lmp);
+  n2 = utils::inumeric(FLERR, arg[5], false, lmp);
+  if (narg == 6) error->all(FLERR, "Illegal fix store command");
+  if (n1 <= 0 || n2 <= 0) error->all(FLERR, "Illegal fix store command");
+  if (n2 == 1)
+    vecflag = 1;
+  else
+    arrayflag = 1;
+  nrow = n1;
+  ncol = n2;
+
+  vstore = nullptr;
+  astore = nullptr;
+
+  // allocate data struct and restart buffer rbuf
+
+  if (vecflag)
+    memory->create(vstore, n1, "fix/store:vstore");
+  else if (arrayflag)
+    memory->create(astore, n1, n2, "fix/store:astore");
+  memory->create(rbuf, n1 * n2 + 2, "fix/store:rbuf");
+
+  // zero the storage
+
+  if (vecflag) {
+    for (int i = 0; i < n1; i++) vstore[i] = 0.0;
+  } else if (arrayflag) {
+    for (int i = 0; i < n1; i++)
+      for (int j = 0; j < n2; j++) astore[i][j] = 0.0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixStoreGlobal::~FixStoreGlobal()
+{
+  memory->destroy(vstore);
+  memory->destroy(astore);
+  memory->destroy(rbuf);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixStoreGlobal::setmask()
+{
+  int mask = 0;
+  return mask;
+}
+
+/* ----------------------------------------------------------------------
+   reset size of global vector/array
+   invoked by caller if size is unknown at time this fix is instantiated
+   caller will do subsequent initialization
+------------------------------------------------------------------------- */
+
+void FixStoreGlobal::reset_global(int n1_caller, int n2_caller)
+{
+  memory->destroy(vstore);
+  memory->destroy(astore);
+  memory->destroy(rbuf);
+  vstore = nullptr;
+  astore = nullptr;
+
+  vecflag = arrayflag = 0;
+  if (n2_caller == 1)
+    vecflag = 1;
+  else
+    arrayflag = 1;
+
+  n1 = n1_caller;
+  n2 = n2_caller;
+  if (vecflag)
+    memory->create(vstore, n1, "fix/store:vstore");
+  else if (arrayflag)
+    memory->create(astore, n1, n2, "fix/store:astore");
+  memory->create(rbuf, n1 * n2 + 2, "fix/store:rbuf");
+}
+
+/* ----------------------------------------------------------------------
+   write global vector/array to restart file
+------------------------------------------------------------------------- */
+
+void FixStoreGlobal::write_restart(FILE *fp)
+{
+  // fill rbuf with size and vector/array values
+
+  rbuf[0] = n1;
+  rbuf[1] = n2;
+  if (vecflag)
+    memcpy(&rbuf[2], vstore, n1 * sizeof(double));
+  else if (arrayflag)
+    memcpy(&rbuf[2], &astore[0][0], sizeof(double) * n1 * n2);
+
+  int n = n1 * n2 + 2;
+  if (comm->me == 0) {
+    int size = n * sizeof(double);
+    fwrite(&size, sizeof(int), 1, fp);
+    fwrite(rbuf, sizeof(double), n, fp);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   use global array from restart file to restart the Fix
+------------------------------------------------------------------------- */
+
+void FixStoreGlobal::restart(char *buf)
+{
+  // first 2 values in buf are vec/array sizes
+
+  auto *dbuf = (double *) buf;
+  int n1_restart = dbuf[0];
+  int n2_restart = dbuf[1];
+
+  // if size of vec/array has changed,
+  //   means the restart file is setting size of vec or array and doing init
+  //   because caller did not know size at time this fix was instantiated
+  // reallocate vstore or astore accordingly
+
+  if (n1 != n1_restart || n2 != n2_restart) {
+    memory->destroy(vstore);
+    memory->destroy(astore);
+    memory->destroy(rbuf);
+    vstore = nullptr;
+    astore = nullptr;
+
+    vecflag = arrayflag = 0;
+    if (n2_restart == 1)
+      vecflag = 1;
+    else
+      arrayflag = 1;
+    n1 = n1_restart;
+    n2 = n2_restart;
+    if (vecflag)
+      memory->create(vstore, n1, "fix/store:vstore");
+    else if (arrayflag)
+      memory->create(astore, n1, n2, "fix/store:astore");
+    memory->create(rbuf, n1 * n2 + 2, "fix/store:rbuf");
+  }
+
+  int n = n1 * n2;
+  if (vecflag)
+    memcpy(vstore, &dbuf[2], n * sizeof(double));
+  else if (arrayflag)
+    memcpy(&astore[0][0], &dbuf[2], n * sizeof(double));
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of global or peratom atom-based array
+------------------------------------------------------------------------- */
+
+double FixStoreGlobal::memory_usage()
+{
+  return (double) n1 * n2 * sizeof(double);
+}
diff --git a/src/fix_store_global.h b/src/fix_store_global.h
new file mode 100644
index 0000000000..0da1a869b3
--- /dev/null
+++ b/src/fix_store_global.h
@@ -0,0 +1,54 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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
+// clang-format off
+FixStyle(STORE/GLOBAL,FixStoreGlobal);
+// clang-format on
+#else
+
+#ifndef LMP_FIX_STORE_GLOBAL_H
+#define LMP_FIX_STORE_GLOBAL_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixStoreGlobal : public Fix {
+ public:
+  int nrow, ncol;     // copy of n1,n2 for array for classes to access
+  double *vstore;     // vector storage
+  double **astore;    // array storage
+
+  FixStoreGlobal(class LAMMPS *, int, char **);
+  ~FixStoreGlobal() override;
+  int setmask() override;
+  void reset_global(int, int);
+
+  void write_restart(FILE *) override;
+  void restart(char *) override;
+
+  double memory_usage() override;
+
+ private:
+  int vecflag;      // 1 if ncol=1 or nvalues=1
+  int arrayflag;    // 1 if ncol > 1
+
+  int n1, n2;      // size of 3d dims of data struct
+  double *rbuf;    // restart buffer for GLOBAL vec/array/tensor
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/fix_store_peratom.cpp b/src/fix_store_peratom.cpp
new file mode 100644
index 0000000000..6277f4f935
--- /dev/null
+++ b/src/fix_store_peratom.cpp
@@ -0,0 +1,253 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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_store_peratom.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "memory.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixStorePeratom::FixStorePeratom(LAMMPS *lmp, int narg, char **arg) :
+    Fix(lmp, narg, arg), vstore(nullptr), astore(nullptr)
+{
+  if (narg != 5 && narg != 6) error->all(FLERR, "Illegal fix store command");
+
+  // syntax: id group style 0/1 n1 n2 (n3), last arg optional
+  //   0/1 flag = not-store or store peratom values in restart file
+  //   N2 = 1 and no n3 is vector, N2 > 1 and no n3 is array, N3 = tensor
+  //   nvalues = # of peratom values, N = 1 is vector, N > 1 is array
+
+  disable = 0;
+  vecflag = arrayflag = tensorflag = 0;
+
+  restart_peratom = utils::inumeric(FLERR, arg[4], false, lmp);
+  n2 = utils::inumeric(FLERR, arg[5], false, lmp);
+  if (narg == 6)
+    n3 = utils::inumeric(FLERR, arg[6], false, lmp);
+  else
+    n3 = 1;
+  if (restart_peratom < 0 || restart_peratom > 1) error->all(FLERR, "Illegal fix store command");
+  if (n2 <= 0 || n3 <= 0) error->all(FLERR, "Illegal fix store command");
+  if (n2 == 1 && narg == 5)
+    vecflag = 1;
+  else if (narg == 5)
+    arrayflag = 1;
+  else
+    tensorflag = 1;
+  nvalues = n2 * n3;
+  nbytes = nvalues * sizeof(double);
+
+  vstore = nullptr;
+  astore = nullptr;
+  tstore = nullptr;
+
+  // allocate data structs and register with Atom class
+
+  FixStorePeratom::grow_arrays(atom->nmax);
+  atom->add_callback(Atom::GROW);
+  if (restart_peratom) atom->add_callback(Atom::RESTART);
+
+  // zero the storage
+
+  int nlocal = atom->nlocal;
+  if (vecflag) {
+    for (int i = 0; i < nlocal; i++) vstore[i] = 0.0;
+  } else if (arrayflag) {
+    for (int i = 0; i < nlocal; i++)
+      for (int j = 0; j < n2; j++) astore[i][j] = 0.0;
+  } else if (tensorflag) {
+    for (int i = 0; i < nlocal; i++)
+      for (int j = 0; j < n2; j++)
+        for (int k = 0; k < n3; k++) tstore[i][j][k] = 0.0;
+  }
+  maxexchange = nvalues;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixStorePeratom::~FixStorePeratom()
+{
+  // unregister callbacks to this fix from Atom class
+
+  atom->delete_callback(id, Atom::GROW);
+  if (restart_peratom) atom->delete_callback(id, Atom::RESTART);
+
+  memory->destroy(vstore);
+  memory->destroy(astore);
+  memory->destroy(tstore);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixStorePeratom::setmask()
+{
+  int mask = 0;
+  return mask;
+}
+
+/* ----------------------------------------------------------------------
+   allocate atom-based array
+------------------------------------------------------------------------- */
+
+void FixStorePeratom::grow_arrays(int nmax)
+{
+  if (vecflag)
+    memory->grow(vstore, nmax, "store:vstore");
+  else if (arrayflag)
+    memory->grow(astore, nmax, n2, "store:astore");
+  else if (tensorflag)
+    memory->grow(tstore, nmax, n2, n3, "store:tstore");
+}
+
+/* ----------------------------------------------------------------------
+   copy values within local atom-based array
+------------------------------------------------------------------------- */
+
+void FixStorePeratom::copy_arrays(int i, int j, int /*delflag*/)
+{
+  if (disable) return;
+
+  if (vecflag) {
+    vstore[j] = vstore[i];
+  } else if (arrayflag) {
+    for (int m = 0; m < nvalues; m++) astore[j][m] = astore[i][m];
+  } else if (tensorflag) {
+    memcpy(&tstore[j][0][0], &tstore[i][0][0], nbytes);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based array for exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixStorePeratom::pack_exchange(int i, double *buf)
+{
+  if (disable) return 0;
+
+  if (vecflag) {
+    buf[0] = vstore[i];
+  } else if (arrayflag) {
+    for (int m = 0; m < nvalues; m++) buf[m] = astore[i][m];
+  } else if (tensorflag) {
+    memcpy(buf, &tstore[i][0][0], nbytes);
+  }
+
+  return nvalues;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values in local atom-based array from exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixStorePeratom::unpack_exchange(int nlocal, double *buf)
+{
+  if (disable) return 0;
+
+  if (vecflag) {
+    vstore[nlocal] = buf[0];
+  } else if (arrayflag) {
+    for (int m = 0; m < nvalues; m++) astore[nlocal][m] = buf[m];
+  } else if (tensorflag) {
+    memcpy(&tstore[nlocal][0][0], buf, nbytes);
+  }
+
+  return nvalues;
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based arrays for restart file
+------------------------------------------------------------------------- */
+
+int FixStorePeratom::pack_restart(int i, double *buf)
+{
+  if (disable) {
+    buf[0] = 0;
+    return 1;
+  }
+
+  // pack buf[0] this way because other fixes unpack it
+  buf[0] = nvalues + 1;
+
+  if (vecflag) {
+    buf[1] = vstore[i];
+  } else if (arrayflag) {
+    for (int m = 0; m < nvalues; m++) buf[m + 1] = astore[i][m];
+  } else if (tensorflag) {
+    memcpy(&buf[1], &tstore[i][0][0], nbytes);
+  }
+
+  return nvalues + 1;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values from atom->extra array to restart the fix
+------------------------------------------------------------------------- */
+
+void FixStorePeratom::unpack_restart(int nlocal, int nth)
+{
+  if (disable) return;
+
+  double **extra = atom->extra;
+
+  // skip to Nth set of extra values
+  // unpack the Nth first values this way because other fixes pack them
+
+  int m = 0;
+  for (int i = 0; i < nth; i++) m += static_cast<int>(extra[nlocal][m]);
+  m++;
+
+  if (vecflag) {
+    vstore[nlocal] = extra[nlocal][m];
+  } else if (arrayflag) {
+    for (int i = 0; i < nvalues; i++) astore[nlocal][i] = extra[nlocal][m++];
+  } else if (tensorflag) {
+    memcpy(&tstore[nlocal][0][0], &extra[nlocal][m], nbytes);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   maxsize of any atom's restart data
+------------------------------------------------------------------------- */
+
+int FixStorePeratom::maxsize_restart()
+{
+  if (disable) return 1;
+  return nvalues + 1;
+}
+
+/* ----------------------------------------------------------------------
+   size of atom nlocal's restart data
+------------------------------------------------------------------------- */
+
+int FixStorePeratom::size_restart(int /*nlocal*/)
+{
+  if (disable) return 1;
+  return nvalues + 1;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of global or peratom atom-based array
+------------------------------------------------------------------------- */
+
+double FixStorePeratom::memory_usage()
+{
+  return (double) atom->nmax * n2 * n3 * sizeof(double);
+}
diff --git a/src/fix_store.h b/src/fix_store_peratom.h
similarity index 51%
rename from src/fix_store.h
rename to src/fix_store_peratom.h
index 3beafab21f..7e288a6c54 100644
--- a/src/fix_store.h
+++ b/src/fix_store_peratom.h
@@ -13,32 +13,27 @@
 
 #ifdef FIX_CLASS
 // clang-format off
-FixStyle(STORE,FixStore);
+FixStyle(STORE/PERATOM,FixStorePeratom);
 // clang-format on
 #else
 
-#ifndef LMP_FIX_STORE_H
-#define LMP_FIX_STORE_H
+#ifndef LMP_FIX_STORE_PERATOM_H
+#define LMP_FIX_STORE_PERATOM_H
 
 #include "fix.h"
 
 namespace LAMMPS_NS {
 
-class FixStore : public Fix {
+class FixStorePeratom : public Fix {
  public:
-  int nrow,ncol;      // copy of n1,n2 for GLOBAL array for classes to access
-  double *vstore;     // vector storage for GLOBAL or PERATOM
-  double **astore;    // array storage for GLOBAL or PERATOM
-  double ***tstore;   // tensor (3d array) storage for PERATOM
-  int disable;        // 1 if operations (except grow) are currently disabled
+  double *vstore;      // vector storage
+  double **astore;     // array storage
+  double ***tstore;    // tensor (3d array) storage
+  int disable;         // 1 if operations (except grow) are currently disabled
 
-  FixStore(class LAMMPS *, int, char **);
-  ~FixStore() override;
+  FixStorePeratom(class LAMMPS *, int, char **);
+  ~FixStorePeratom() override;
   int setmask() override;
-  void reset_global(int, int);
-
-  void write_restart(FILE *) override;
-  void restart(char *) override;
 
   void grow_arrays(int) override;
   void copy_arrays(int, int, int) override;
@@ -52,16 +47,15 @@ class FixStore : public Fix {
   double memory_usage() override;
 
  private:
-  int flavor;                   // GLOBAL or PERATOM
-  int vecflag;                  // 1 if ncol=1 or nvalues=1
-  int arrayflag;                // 1 if a 2d array (vector per atom)
-  int tensorflag;               // 1 if a 3d array (array per atom)
+  int vecflag;       // 1 if ncol=1
+  int arrayflag;     // 1 if a 2d array (vector per atom)
+  int tensorflag;    // 1 if a 3d array (array per atom)
 
-  int n1,n2,n3;                 // size of 3d dims of data struct
-  int nvalues;                  // number of per-atom values
-  int nbytes;                   // number of per-atom bytes
+  int n2, n3;     // size of 3d dims of per-atom data struct
+  int nvalues;    // number of per-atom values
+  int nbytes;     // number of per-atom bytes
 
-  double *rbuf;                 // restart buffer for GLOBAL vec/array/tensor
+  double *rbuf;    // restart buffer for GLOBAL vec/array/tensor
 };
 
 }    // namespace LAMMPS_NS

From 63fc9fcc6269586ac0293d97bfc448dcc3265855 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Aug 2022 06:43:41 -0400
Subject: [PATCH 131/443] document how to update source code for the fix STORE
 split

---
 doc/src/Developer_updating.rst | 64 ++++++++++++++++++++++++++++++++--
 1 file changed, 62 insertions(+), 2 deletions(-)

diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst
index f33632d91a..1913a38cbd 100644
--- a/doc/src/Developer_updating.rst
+++ b/doc/src/Developer_updating.rst
@@ -23,6 +23,7 @@ Available topics in mostly chronological order are:
 - `Simplify customized error messages`_
 - `Use of "override" instead of "virtual"`_
 - `Simplified and more compact neighbor list requests`_
+- `Split of fix STORE into fix STORE/GLOBAL and fix STORE/PERATOM`_
 
 ----
 
@@ -287,7 +288,7 @@ New:
    comm->forward_comm(this);
    comm->reverse_comm(this);
 
-This change is required or else the code will not compile.
+This change is **required** or else the code will not compile.
 
 Simplified and more compact neighbor list requests
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
@@ -321,4 +322,63 @@ New:
    if (cutflag) req->set_cutoff(mycutneigh);
 
 Public access to the ``NeighRequest`` class data members has been
-removed so this update is *required* to avoid compilation failure.
+removed so this update is **required** to avoid compilation failure.
+
+Split of fix STORE into fix STORE/GLOBAL and fix STORE/PERATOM
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: TBD
+
+This change splits the GLOBAL and PERATOM modes of fix STORE into two
+separate fixes STORE/GLOBAL and STORE/PERATOM.  There was very little
+shared code between the two fix STORE modes and the two different code
+paths had to be prefixed with if statements.  Furthermore, some flags
+were used differently in the two modes leading to confusion.  Splitting
+the code into two fix styles, makes it more easily maintainable.  Since
+these are internal fixes, there is no user visible change.
+
+Old:
+
+.. code-block:: C++
+
+   #include "fix_store.h"
+
+   FixStore *fix = dynamic_cast<FixStore *>(
+      modify->add_fix(fmt::format("{} {} STORE peratom 1 13",id_pole,group->names[0]));
+
+   FixStore *fix = dynamic_cast<FixStore *>(modify->get_fix_by_id(id_pole));
+
+New:
+
+.. code-block:: C++
+
+   #include "fix_store_peratom.h"
+
+   FixStorePeratom *fix = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 13",id_pole,group->names[0]));
+
+   FixStorePeratom *fix = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_pole));
+
+Old:
+
+.. code-block:: C++
+
+   #include "fix_store.h"
+
+   FixStore *fix = dynamic_cast<FixStore *>(
+      modify->add_fix(fmt::format("{} {} STORE global 1 1",id_fix,group->names[igroup]));
+
+   FixStore *fix = dynamic_cast<FixStore *>(modify->get_fix_by_id(id_fix));
+
+New:
+
+.. code-block:: C++
+
+   #include "fix_store_global.h"
+
+   FixStoreGlobal *fix = dynamic_cast<FixStoreGlobal *>(
+      modify->add_fix(fmt::format("{} {} STORE/GLOBAL 1 1",id_fix,group->names[igroup]));
+
+   FixStoreGlobal *fix = dynamic_cast<FixStoreGlobal *>(modify->get_fix_by_id(id_fix));
+
+This change is **required** or else the code will not compile.

From 53f49a160f104e1dc4599a76c9140bc8b838c7ea Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 4 Aug 2022 08:49:38 -0600
Subject: [PATCH 132/443] add missinng portions of a couple doc pages

---
 doc/src/Howto_amoeba.rst     |   6 +-
 doc/src/Packages_details.rst |  25 ++++-
 doc/src/fix_ave_chunk.rst    | 175 +++++++++++++++++++----------------
 src/fix_ave_chunk.cpp        |  13 ++-
 4 files changed, 128 insertions(+), 91 deletions(-)

diff --git a/doc/src/Howto_amoeba.rst b/doc/src/Howto_amoeba.rst
index 44458fcfdc..94856ca787 100644
--- a/doc/src/Howto_amoeba.rst
+++ b/doc/src/Howto_amoeba.rst
@@ -2,9 +2,9 @@ AMOEBA and HIPPO force fields
 =============================
 
 The AMOEBA and HIPPO polarizable force fields were developed by Jay
-Ponder's group at the U Washington at St Louis.  Their implementation
-in LAMMPS was done using F90 code provided by the Ponder group from
-their `Tinker MD code <https://dasher.wustl.edu/tinker/>`_.
+Ponder's group at the U Washington at St Louis.  The LAMMPS
+implementation was done using F90 code provided by the Ponder group
+from their `Tinker MD code <https://dasher.wustl.edu/tinker/>`_.
 
 The current implementation (July 2022) of AMOEBA in LAMMPS matches the
 version discussed in :ref:`(Ponder) <amoeba-Ponder>`, :ref:`(Ren)
diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index 7a16637cf0..a8d7b05846 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -157,14 +157,28 @@ AMOEBA package
 
 **Contents:**
 
-TODO
+Implementation of the AMOEBA and HIPPO polarized force fields
+orginally developed by Jay Ponder's group at the U Washington at St
+Louis.  The LAMMPS implementation was done using F90 code provided by
+the Ponder group from their `Tinker MD code
+<https://dasher.wustl.edu/tinker/>`_.
+
+**Authors:** Josh Rackers and Steve Plimpton (Sandia), Trung Nguyen (U
+ Chicago)
 
 **Supporting info:**
 
 * src/AMOEBA: filenames -> commands
 * :doc:`AMOEBA and HIPPO howto <Howto_amoeba>`
+* :doc:`pair_style amoeba <pair_amoeba>`
+* :doc:`pair_style hippo <pair_amoeba>`
+* :doc:`atom_style amoeba <atom_style>`
+* :doc:`angle_style amoeba <angle_amoeba>`
+* :doc:`improper_style amoeba <improper_amoeba>`
+* :doc:`fix amoeba/bitorsion <fix_amoeba_bitorsion>`
+* :doc:`fix amoeba/pitorsion <fix_amoeba_pitorsion>`
+* tools/tinker/tinker2lmp.py
 * examples/amoeba
-* TODO
 
 ----------
 
@@ -200,9 +214,10 @@ ATC package
 
 **Contents:**
 
-ATC stands for atoms-to-continuum.  This package implements a :doc:`fix atc <fix_atc>` command to either couple molecular dynamics with
-continuum finite element equations or perform on-the-fly conversion of
-atomic information to continuum fields.
+ATC stands for atoms-to-continuum.  This package implements a
+:doc:`fix atc <fix_atc>` command to either couple molecular dynamics
+with continuum finite element equations or perform on-the-fly
+conversion of atomic information to continuum fields.
 
 **Authors:** Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia).
 
diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst
index 6d5e0b0380..cda706a217 100644
--- a/doc/src/fix_ave_chunk.rst
+++ b/doc/src/fix_ave_chunk.rst
@@ -17,12 +17,12 @@ Syntax
 * Nfreq = calculate averages every this many timesteps
 * chunkID = ID of :doc:`compute chunk/atom <compute_chunk_atom>` command
 * one or more input values can be listed
-* value = vx, vy, vz, fx, fy, fz, density/mass, density/number, temp, c_ID, c_ID[I], f_ID, f_ID[I], v_name
+* value = vx, vy, vz, fx, fy, fz, density/mass, density/number, mass, temp, c_ID, c_ID[I], f_ID, f_ID[I], v_name
 
   .. parsed-literal::
 
-       vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
-       density/number, density/mass = number or mass density
+       vx,vy,vz,fx,fy,fz,mass = atom attribute (velocity, force component, mass)
+       density/number, density/mass = number or mass density (per volume)
        temp = temperature
        c_ID = per-atom vector calculated by a compute with ID
        c_ID[I] = Ith column of per-atom array calculated by a compute with ID, I can include wildcard (see below)
@@ -99,29 +99,33 @@ averages can be used by other :doc:`output commands <Howto_output>` such
 as :doc:`thermo_style custom <thermo_style>`, and can also be written to
 a file.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
-to a single chunk (or no chunk).  The ID for this command is specified
-as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the :doc:`compute chunk/atom <compute_chunk_atom>` page and the :doc:`Howto chunk <Howto_chunk>` page for details of how chunks can be
-defined and examples of how they can be used to measure properties of
-a system.
+In LAMMPS, chunks are collections of atoms defined by a :doc:`compute
+chunk/atom <compute_chunk_atom>` command, which assigns each atom to a
+single chunk (or no chunk).  The ID for this command is specified as
+chunkID.  For example, a single chunk could be the atoms in a molecule
+or atoms in a spatial bin.  See the :doc:`compute chunk/atom
+<compute_chunk_atom>` page and the :doc:`Howto chunk <Howto_chunk>`
+page for details of how chunks can be defined and examples of how they
+can be used to measure properties of a system.
 
 Note that only atoms in the specified group contribute to the summing
-and averaging calculations.  The :doc:`compute chunk/atom <compute_chunk_atom>` command defines its own group as
-well as an optional region.  Atoms will have a chunk ID = 0, meaning
-they belong to no chunk, if they are not in that group or region.
-Thus you can specify the "all" group for this command if you simply
-want to use the chunk definitions provided by chunkID.
+and averaging calculations.  The :doc:`compute chunk/atom
+<compute_chunk_atom>` command defines its own group as well as an
+optional region.  Atoms will have a chunk ID = 0, meaning they belong
+to no chunk, if they are not in that group or region.  Thus you can
+specify the "all" group for this command if you simply want to use the
+chunk definitions provided by chunkID.
 
 Each specified per-atom value can be an atom attribute (position,
-velocity, force component), a mass or number density, or the result of
-a :doc:`compute <compute>` or :doc:`fix <fix>` or the evaluation of an
-atom-style :doc:`variable <variable>`.  In the latter cases, the
-compute, fix, or variable must produce a per-atom quantity, not a
-global quantity.  Note that the :doc:`compute property/atom <compute_property_atom>` command provides access to
-any attribute defined and stored by atoms.  If you wish to
-time-average global quantities from a compute, fix, or variable, then
-see the :doc:`fix ave/time <fix_ave_time>` command.
+velocity, force component), a number or mass density, a mass or
+temperature, or the result of a :doc:`compute <compute>` or :doc:`fix
+<fix>` or the evaluation of an atom-style :doc:`variable <variable>`.
+In the latter cases, the compute, fix, or variable must produce a
+per-atom quantity, not a global quantity.  Note that the :doc:`compute
+property/atom <compute_property_atom>` command provides access to any
+attribute defined and stored by atoms.  If you wish to time-average
+global quantities from a compute, fix, or variable, then see the
+:doc:`fix ave/time <fix_ave_time>` command.
 
 The per-atom values of each input vector are summed and averaged
 independently of the per-atom values in other input vectors.
@@ -145,8 +149,9 @@ means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual columns of the array
 had been listed one by one.  E.g. these 2 fix ave/chunk commands are
-equivalent, since the :doc:`compute property/atom <compute_property_atom>` command creates, in this
-case, a per-atom array with 3 columns:
+equivalent, since the :doc:`compute property/atom
+<compute_property_atom>` command creates, in this case, a per-atom
+array with 3 columns:
 
 .. code-block:: LAMMPS
 
@@ -194,28 +199,31 @@ discussed below.
 .. note::
 
    To perform per-chunk averaging within a *Nfreq* time window, the
-   number of chunks *Nchunk* defined by the :doc:`compute chunk/atom <compute_chunk_atom>` command must remain constant.  If
-   the *ave* keyword is set to *running* or *window* then *Nchunk* must
-   remain constant for the duration of the simulation.  This fix forces
-   the chunk/atom compute specified by chunkID to hold *Nchunk* constant
-   for the appropriate time windows, by not allowing it to re-calculate
-   *Nchunk*, which can also affect how it assigns chunk IDs to atoms.
-   This is particularly important to understand if the chunks defined by
-   the :doc:`compute chunk/atom <compute_chunk_atom>` command are spatial
-   bins.  If its *units* keyword is set to *box* or *lattice*, then the
-   number of bins *Nchunk* and size of each bin will be fixed over the
-   *Nfreq* time window, which can affect which atoms are discarded if the
+   number of chunks *Nchunk* defined by the :doc:`compute chunk/atom
+   <compute_chunk_atom>` command must remain constant.  If the *ave*
+   keyword is set to *running* or *window* then *Nchunk* must remain
+   constant for the duration of the simulation.  This fix forces the
+   chunk/atom compute specified by chunkID to hold *Nchunk* constant
+   for the appropriate time windows, by not allowing it to
+   re-calculate *Nchunk*, which can also affect how it assigns chunk
+   IDs to atoms.  This is particularly important to understand if the
+   chunks defined by the :doc:`compute chunk/atom
+   <compute_chunk_atom>` command are spatial bins.  If its *units*
+   keyword is set to *box* or *lattice*, then the number of bins
+   *Nchunk* and size of each bin will be fixed over the *Nfreq* time
+   window, which can affect which atoms are discarded if the
    simulation box size changes.  If its *units* keyword is set to
-   *reduced*, then the number of bins *Nchunk* will still be fixed, but
-   the size of each bin can vary at each timestep if the simulation box
-   size changes, e.g. for an NPT simulation.
+   *reduced*, then the number of bins *Nchunk* will still be fixed,
+   but the size of each bin can vary at each timestep if the
+   simulation box size changes, e.g. for an NPT simulation.
 
 ----------
 
-The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
-As noted above, any other atom attributes can be used as input values
-to this fix by using the :doc:`compute property/atom <compute_property_atom>` command and then specifying
-an input value from that compute.
+The atom attribute values (vx,vy,vz,fx,fy,fz,mass) are
+self-explanatory.  As noted above, any other atom attributes can be
+used as input values to this fix by using the :doc:`compute
+property/atom <compute_property_atom>` command and then specifying an
+input value from that compute.
 
 The *density/number* value means the number density is computed for
 each chunk, i.e. number/volume.  The *density/mass* value means the
@@ -243,12 +251,13 @@ Note that currently this temperature only includes translational
 degrees of freedom for each atom.  No rotational degrees of freedom
 are included for finite-size particles.  Also no degrees of freedom
 are subtracted for any velocity bias or constraints that are applied,
-such as :doc:`compute temp/partial <compute_temp_partial>`, or :doc:`fix shake <fix_shake>` or :doc:`fix rigid <fix_rigid>`.  This is because
-those degrees of freedom (e.g. a constrained bond) could apply to sets
-of atoms that are both included and excluded from a specific chunk,
-and hence the concept is somewhat ill-defined.  In some cases, you can
-use the *adof* and *cdof* keywords to adjust the calculated degrees of
-freedom appropriately, as explained below.
+such as :doc:`compute temp/partial <compute_temp_partial>`, or
+:doc:`fix shake <fix_shake>` or :doc:`fix rigid <fix_rigid>`.  This is
+because those degrees of freedom (e.g. a constrained bond) could apply
+to sets of atoms that are both included and excluded from a specific
+chunk, and hence the concept is somewhat ill-defined.  In some cases,
+you can use the *adof* and *cdof* keywords to adjust the calculated
+degrees of freedom appropriately, as explained below.
 
 Also note that a bias can be subtracted from atom velocities before
 they are used in the above formula for KE, by using the *bias*
@@ -256,22 +265,22 @@ keyword.  This allows, for example, a thermal temperature to be
 computed after removal of a flow velocity profile.
 
 Note that the per-chunk temperature calculated by this fix and the
-:doc:`compute temp/chunk <compute_temp_chunk>` command can be different.
-The compute calculates the temperature for each chunk for a single
-snapshot.  This fix can do that but can also time average those values
-over many snapshots, or it can compute a temperature as if the atoms
-in the chunk on different timesteps were collected together as one set
-of atoms to calculate their temperature.  The compute allows the
-center-of-mass velocity of each chunk to be subtracted before
-calculating the temperature; this fix does not.
+:doc:`compute temp/chunk <compute_temp_chunk>` command can be
+different.  The compute calculates the temperature for each chunk for
+a single snapshot.  This fix can do that but can also time average
+those values over many snapshots, or it can compute a temperature as
+if the atoms in the chunk on different timesteps were collected
+together as one set of atoms to calculate their temperature.  The
+compute allows the center-of-mass velocity of each chunk to be
+subtracted before calculating the temperature; this fix does not.
 
 If a value begins with "c\_", a compute ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the compute is used.  Users can also write code for
-their own compute styles and :doc:`add them to LAMMPS <Modify>`.
-See the discussion above for how I can be specified with a wildcard
+their own compute styles and :doc:`add them to LAMMPS <Modify>`.  See
+the discussion above for how I can be specified with a wildcard
 asterisk to effectively specify multiple values.
 
 If a value begins with "f\_", a fix ID must follow which has been
@@ -307,9 +316,10 @@ atoms in the chunk.  The averaged output value for the chunk on the
 average over atoms across the entire *Nfreq* timescale.  For the
 *density/number* and *density/mass* values, the volume (bin volume or
 system volume) used in the final normalization will be the volume at
-the final *Nfreq* timestep. For the *temp* values, degrees of freedom and
-kinetic energy are summed separately across the entire *Nfreq* timescale, and
-the output value is calculated by dividing those two sums.
+the final *Nfreq* timestep. For the *temp* values, degrees of freedom
+and kinetic energy are summed separately across the entire *Nfreq*
+timescale, and the output value is calculated by dividing those two
+sums.
 
 If the *norm* setting is *sample*, the chunk value is summed over
 atoms for each sample, as is the count, and an "average sample value"
@@ -431,44 +441,50 @@ the first of each section of output.  In the third line the values are
 replaced with the appropriate value names, e.g. fx or c_myCompute[2].
 
 The words in parenthesis only appear with corresponding columns if the
-chunk style specified for the :doc:`compute chunk/atom <compute_chunk_atom>` command supports them.  The OrigID
-column is only used if the *compress* keyword was set to *yes* for the
-:doc:`compute chunk/atom <compute_chunk_atom>` command.  This means that
-the original chunk IDs (e.g. molecule IDs) will have been compressed
-to remove chunk IDs with no atoms assigned to them.  Thus a compressed
-chunk ID of 3 may correspond to an original chunk ID or molecule ID of
+chunk style specified for the :doc:`compute chunk/atom
+<compute_chunk_atom>` command supports them.  The OrigID column is
+only used if the *compress* keyword was set to *yes* for the
+:doc:`compute chunk/atom <compute_chunk_atom>` command.  This means
+that the original chunk IDs (e.g. molecule IDs) will have been
+compressed to remove chunk IDs with no atoms assigned to them.  Thus a
+compressed chunk ID of 3 may correspond to an original chunk ID or
+molecule ID of
 415.  The OrigID column will list 415 for the third chunk.
 
 The CoordN columns only appear if a *binning* style was used in the
 :doc:`compute chunk/atom <compute_chunk_atom>` command.  For *bin/1d*,
 *bin/2d*, and *bin/3d* styles the column values are the center point
 of the bin in the corresponding dimension.  Just Coord1 is used for
-*bin/1d*, Coord2 is added for *bin/2d*, Coord3 is added for *bin/3d*\ .
-For *bin/sphere*, just Coord1 is used, and it is the radial
+*bin/1d*, Coord2 is added for *bin/2d*, Coord3 is added for *bin/3d*\
+.  For *bin/sphere*, just Coord1 is used, and it is the radial
 coordinate.  For *bin/cylinder*, Coord1 and Coord2 are used.  Coord1
 is the radial coordinate (away from the cylinder axis), and coord2 is
 the coordinate along the cylinder axis.
 
-Note that if the value of the *units* keyword used in the :doc:`compute chunk/atom command <compute_chunk_atom>` is *box* or *lattice*, the
-coordinate values will be in distance :doc:`units <units>`.  If the
-value of the *units* keyword is *reduced*, the coordinate values will
-be in unitless reduced units (0-1).  This is not true for the Coord1 value
-of style *bin/sphere* or *bin/cylinder* which both represent radial
-dimensions.  Those values are always in distance :doc:`units <units>`.
+Note that if the value of the *units* keyword used in the
+:doc:`compute chunk/atom command <compute_chunk_atom>` is *box* or
+*lattice*, the coordinate values will be in distance :doc:`units
+<units>`.  If the value of the *units* keyword is *reduced*, the
+coordinate values will be in unitless reduced units (0-1).  This is
+not true for the Coord1 value of style *bin/sphere* or *bin/cylinder*
+which both represent radial dimensions.  Those values are always in
+distance :doc:`units <units>`.
 
 ----------
 
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
-are relevant to this fix.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.  None of the :doc:`fix_modify <fix_modify>` options are
+relevant to this fix.
 
 This fix computes a global array of values which can be accessed by
 various :doc:`output commands <Howto_output>`.  The values can only be
 accessed on timesteps that are multiples of *Nfreq* since that is when
 averaging is performed.  The global array has # of rows = the number
-of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The # of columns =
+of chunks *Nchunk* as calculated by the specified :doc:`compute
+chunk/atom <compute_chunk_atom>` command.  The # of columns =
 M+1+Nvalues, where M = 1 to 4, depending on whether the optional
 columns for OrigID and CoordN are used, as explained above.  Following
 the optional columns, the next column contains the count of atoms in
@@ -483,7 +499,8 @@ since they are typically already normalized by the count of atoms in
 each chunk.
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 46c0abfc8f..ca53c1e8a9 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -107,6 +107,9 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
       which[nvalues] = ArgInfo::F;
       argindex[nvalues++] = 2;
 
+    } else if (strcmp(arg[iarg],"mass") == 0) {
+      which[nvalues] = ArgInfo::MASS;
+      argindex[nvalues++] = 0;
     } else if (strcmp(arg[iarg],"density/number") == 0) {
       densityflag = 1;
       which[nvalues] = ArgInfo::DENSITY_NUMBER;
@@ -115,9 +118,6 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
       densityflag = 1;
       which[nvalues] = ArgInfo::DENSITY_MASS;
       argindex[nvalues++] = 0;
-    } else if (strcmp(arg[iarg],"mass") == 0) {
-      which[nvalues] = ArgInfo::MASS;
-      argindex[nvalues++] = 0;
     } else if (strcmp(arg[iarg],"temp") == 0) {
       which[nvalues] = ArgInfo::TEMPERATURE;
       argindex[nvalues++] = 0;
@@ -632,7 +632,12 @@ void FixAveChunk::end_of_step()
       if (which[m] == ArgInfo::V) attribute = atom->v;
       else attribute = atom->f;
 
-      for (i = 0; i < nlocal; i++)
+      for (i = 0; i < nlocalThe *temp* value means the temperature is computed for each chunk, by
+the formula KE = DOF/2 k T, where KE = total kinetic energy of the
+chunk of atoms (sum of 1/2 m v\^2), DOF = the total number of degrees
+of freedom for all atoms in the chunk, k = Boltzmann constant, and T =
+temperature.
+; i++)
         if (mask[i] & groupbit && ichunk[i] > 0) {
           index = ichunk[i]-1;
           values_one[index][m] += attribute[i][j];

From 184f55b99fbe0a92fb6f560f3b83613f355a5ac4 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 4 Aug 2022 08:53:43 -0600
Subject: [PATCH 133/443] fix cut/paste error

---
 src/fix_ave_chunk.cpp | 7 +------
 1 file changed, 1 insertion(+), 6 deletions(-)

diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index ca53c1e8a9..f3242cac54 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -632,12 +632,7 @@ void FixAveChunk::end_of_step()
       if (which[m] == ArgInfo::V) attribute = atom->v;
       else attribute = atom->f;
 
-      for (i = 0; i < nlocalThe *temp* value means the temperature is computed for each chunk, by
-the formula KE = DOF/2 k T, where KE = total kinetic energy of the
-chunk of atoms (sum of 1/2 m v\^2), DOF = the total number of degrees
-of freedom for all atoms in the chunk, k = Boltzmann constant, and T =
-temperature.
-; i++)
+      for (i = 0; i < nlocal; i++)
         if (mask[i] & groupbit && ichunk[i] > 0) {
           index = ichunk[i]-1;
           values_one[index][m] += attribute[i][j];

From 6c320587286db642343f3202dc9dbe89c2fae378 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Aug 2022 11:33:14 -0400
Subject: [PATCH 134/443] adapt all users of FixStore to use FixStoreGlobal or
 FixStorePeratom

---
 src/AMOEBA/amoeba_induce.cpp               |  2 +-
 src/AMOEBA/amoeba_utils.cpp                |  2 +-
 src/AMOEBA/pair_amoeba.cpp                 | 29 ++++++-----
 src/AMOEBA/pair_amoeba.h                   |  6 +--
 src/CORESHELL/compute_temp_cs.cpp          | 14 +++--
 src/CORESHELL/compute_temp_cs.h            |  2 +-
 src/EXTRA-COMPUTE/compute_hma.cpp          | 11 ++--
 src/EXTRA-COMPUTE/compute_hma.h            |  2 +-
 src/EXTRA-COMPUTE/compute_msd_nongauss.cpp |  2 +-
 src/EXTRA-FIX/fix_npt_cauchy.cpp           | 59 ++++++++++------------
 src/EXTRA-FIX/fix_npt_cauchy.h             | 35 +++++++------
 src/FEP/fix_adapt_fep.cpp                  | 26 +++++-----
 src/FEP/fix_adapt_fep.h                    |  2 +-
 src/REPLICA/tad.cpp                        | 20 ++++----
 src/REPLICA/tad.h                          | 18 +++----
 src/VTK/dump_vtk.cpp                       | 10 ++--
 src/balance.cpp                            | 39 +++++++-------
 src/balance.h                              | 10 ++--
 src/compute_chunk_atom.cpp                 |  6 +--
 src/compute_chunk_atom.h                   |  2 +-
 src/compute_displace_atom.cpp              |  8 +--
 src/compute_displace_atom.h                |  2 +-
 src/compute_msd.cpp                        | 11 ++--
 src/compute_msd.h                          |  2 +-
 src/compute_msd_chunk.cpp                  | 12 ++---
 src/compute_msd_chunk.h                    |  4 +-
 src/compute_vacf.cpp                       | 10 ++--
 src/compute_vacf.h                         |  2 +-
 src/dump_custom.cpp                        | 10 ++--
 src/dump_custom.h                          | 26 +++++-----
 src/fix_adapt.cpp                          | 22 ++++----
 src/fix_adapt.h                            |  2 +-
 src/fix_balance.cpp                        |  2 +-
 src/variable.cpp                           |  5 +-
 src/variable.h                             |  2 +-
 35 files changed, 203 insertions(+), 214 deletions(-)

diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index 43688cef94..c1c2cb1d51 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -20,7 +20,7 @@
 #include "domain.h"
 #include "error.h"
 #include "fft3d_wrap.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "math_const.h"
 #include "math_special.h"
 #include "memory.h"
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index 332b62708e..ac0e89a175 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -18,7 +18,7 @@
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "neigh_list.h"
 
 #include <cmath>
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index e8b7b71753..bf52524567 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -21,7 +21,7 @@
 #include "error.h"
 #include "fft3d_wrap.h"
 #include "fix.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "force.h"
 #include "gridcomm.h"
 #include "group.h"
@@ -783,8 +783,8 @@ void PairAmoeba::init_style()
   Fix *myfix;
   if (first_flag) {
     id_pole = utils::strdup("AMOEBA_pole");
-    myfix = modify->add_fix(fmt::format("{} {} STORE peratom 1 13",id_pole,group->names[0]));
-    fixpole = dynamic_cast<FixStore *>(myfix);
+    myfix = modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 13",id_pole,group->names[0]));
+    fixpole = dynamic_cast<FixStorePeratom *>(myfix);
   }
 
   // creation of per-atom storage
@@ -795,14 +795,14 @@ void PairAmoeba::init_style()
 
   if (first_flag && use_pred) {
     id_udalt = utils::strdup("AMOEBA_udalt");
-    myfix = modify->add_fix(fmt::format("{} {} STORE peratom 1 {} 3",
+    myfix = modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 {} 3",
                                         id_udalt, group->names[0], maxualt));
-    fixudalt = dynamic_cast<FixStore *>(myfix);
+    fixudalt = dynamic_cast<FixStorePeratom *>(myfix);
 
     id_upalt = utils::strdup("AMOEBA_upalt");
-    myfix = modify->add_fix(fmt::format("{} {} STORE peratom 1 {} 3",
+    myfix = modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 {} 3",
                                         id_upalt, group->names[0], maxualt));
-    fixupalt = dynamic_cast<FixStore *>(myfix);
+    fixupalt = dynamic_cast<FixStorePeratom *>(myfix);
   }
 
   // create pages for storing pairwise data:
@@ -916,19 +916,22 @@ void PairAmoeba::init_style()
 
   if (id_pole) {
     myfix = modify->get_fix_by_id(id_pole);
-    if (!myfix) error->all(FLERR,"Could not find internal pair amoeba fix STORE id {}", id_pole);
-    fixpole = dynamic_cast<FixStore *>(myfix);
+    if (!myfix)
+      error->all(FLERR,"Could not find internal pair amoeba fix STORE/PERATOM id {}", id_pole);
+    fixpole = dynamic_cast<FixStorePeratom *>(myfix);
 
   }
 
   if (id_udalt) {
     myfix = modify->get_fix_by_id(id_udalt);
-    if (!myfix) error->all(FLERR,"Could not find internal pair amoeba fix STORE id {}", id_udalt);
-    fixudalt = dynamic_cast<FixStore *>(myfix);
+    if (!myfix)
+      error->all(FLERR,"Could not find internal pair amoeba fix STORE/PERATOM id {}", id_udalt);
+    fixudalt = dynamic_cast<FixStorePeratom *>(myfix);
 
     myfix = modify->get_fix_by_id(id_upalt);
-    if (!myfix) error->all(FLERR,"Could not find internal pair amoeba fix STORE id {}", id_upalt);
-    fixupalt = dynamic_cast<FixStore *>(myfix);
+    if (!myfix)
+      error->all(FLERR,"Could not find internal pair amoeba fix STORE/PERATOM id {}", id_upalt);
+    fixupalt = dynamic_cast<FixStorePeratom *>(myfix);
   }
 
   // assign hydrogen neighbors (redID) to each owned atom
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 7b0719bca0..84bc480062 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -157,9 +157,9 @@ class PairAmoeba : public Pair {
   int *amgroup;    // AMOEBA polarization group, 1 to Ngroup
 
   char *id_pole, *id_udalt, *id_upalt;
-  class FixStore *fixpole;     // stores pole = multipole components
-  class FixStore *fixudalt;    // stores udalt = induced dipole history
-  class FixStore *fixupalt;    // stores upalt = induced dipole history
+  class FixStorePeratom *fixpole;     // stores pole = multipole components
+  class FixStorePeratom *fixudalt;    // stores udalt = induced dipole history
+  class FixStorePeratom *fixupalt;    // stores upalt = induced dipole history
 
   // static per-type properties defined in force-field file
 
diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp
index 7f6fba5f6a..e9778489fd 100644
--- a/src/CORESHELL/compute_temp_cs.cpp
+++ b/src/CORESHELL/compute_temp_cs.cpp
@@ -24,7 +24,7 @@
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "force.h"
 #include "group.h"
 #include "memory.h"
@@ -69,11 +69,9 @@ ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) :
   // create a new fix STORE style
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
-  std::string fixcmd = id + std::string("_COMPUTE_STORE");
-  id_fix = utils::strdup(fixcmd);
-
-  fixcmd += fmt::format(" {} STORE peratom 0 1", group->names[igroup]);
-  fix = dynamic_cast<FixStore *>(modify->add_fix(fixcmd));
+  id_fix = utils::strdup(id + std::string("_COMPUTE_STORE"));
+  fix = dynamic_cast<FixStorePeratom *>(
+    modify->add_fix(fmt::format("{} {} STORE/PERATOM 0 1", id_fix, group->names[igroup])));
 
   // set fix store values = 0 for now
   // fill them in via setup() once Comm::borders() has been called
@@ -108,8 +106,8 @@ ComputeTempCS::~ComputeTempCS()
 
   if (modify->nfix) modify->delete_fix(id_fix);
 
-  delete [] id_fix;
-  delete [] vector;
+  delete[] id_fix;
+  delete[] vector;
   memory->destroy(vint);
 }
 
diff --git a/src/CORESHELL/compute_temp_cs.h b/src/CORESHELL/compute_temp_cs.h
index 96ad6ca91a..d8368827d5 100644
--- a/src/CORESHELL/compute_temp_cs.h
+++ b/src/CORESHELL/compute_temp_cs.h
@@ -54,7 +54,7 @@ class ComputeTempCS : public Compute {
   double **vint;
 
   char *id_fix;
-  class FixStore *fix;
+  class FixStorePeratom *fix;
 
   void dof_compute();
   void vcm_pairs();
diff --git a/src/EXTRA-COMPUTE/compute_hma.cpp b/src/EXTRA-COMPUTE/compute_hma.cpp
index bb182de7af..12d8325957 100644
--- a/src/EXTRA-COMPUTE/compute_hma.cpp
+++ b/src/EXTRA-COMPUTE/compute_hma.cpp
@@ -54,7 +54,7 @@ https://doi.org/10.1103/PhysRevE.92.043303
 #include "domain.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "force.h"
 #include "group.h"
 #include "improper.h"
@@ -90,8 +90,8 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) :
   // our new fix's group = same as compute group
 
   id_fix = utils::strdup(std::string(id)+"_COMPUTE_STORE");
-  fix = dynamic_cast<FixStore *>(modify->add_fix(fmt::format("{} {} STORE peratom 1 3",
-                                                id_fix, group->names[igroup])));
+  fix = dynamic_cast<FixStorePeratom *>(
+    modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 3", id_fix, group->names[igroup])));
 
   // calculate xu,yu,zu for fix store array
   // skip if reset from restart file
@@ -196,9 +196,8 @@ void ComputeHMA::setup()
 
   // set fix which stores original atom coords
 
-  int ifix2 = modify->find_fix(id_fix);
-  if (ifix2 < 0) error->all(FLERR,"Could not find hma store fix ID");
-  fix = dynamic_cast<FixStore *>( modify->fix[ifix2]);
+  fix = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix));
+  if (!fix) error->all(FLERR,"Could not find hma per-atom store fix ID {}", id_fix);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/EXTRA-COMPUTE/compute_hma.h b/src/EXTRA-COMPUTE/compute_hma.h
index d15c6f4317..12af0e809e 100644
--- a/src/EXTRA-COMPUTE/compute_hma.h
+++ b/src/EXTRA-COMPUTE/compute_hma.h
@@ -43,7 +43,7 @@ class ComputeHMA : public Compute {
   char *id_fix;
   char *id_temp;
   double finaltemp;
-  class FixStore *fix;
+  class FixStorePeratom *fix;
   double boltz, nktv2p, inv_volume;
   double deltaPcap;
   double virial_compute(int);
diff --git a/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp b/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp
index 0f68e03ca7..24920e50cf 100644
--- a/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp
+++ b/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp
@@ -19,7 +19,7 @@
 
 #include "atom.h"
 #include "domain.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "group.h"
 #include "update.h"
 
diff --git a/src/EXTRA-FIX/fix_npt_cauchy.cpp b/src/EXTRA-FIX/fix_npt_cauchy.cpp
index 4a1e11d963..c066d471d6 100644
--- a/src/EXTRA-FIX/fix_npt_cauchy.cpp
+++ b/src/EXTRA-FIX/fix_npt_cauchy.cpp
@@ -24,7 +24,7 @@
 #include "domain.h"
 #include "error.h"
 #include "fix_deform.h"
-#include "fix_store.h"
+#include "fix_store_global.h"
 #include "force.h"
 #include "group.h"
 #include "irregular.h"
@@ -59,7 +59,7 @@ FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) :
   id_temp(nullptr), id_press(nullptr),
   eta(nullptr), eta_dot(nullptr), eta_dotdot(nullptr),
   eta_mass(nullptr), etap(nullptr), etap_dot(nullptr), etap_dotdot(nullptr),
-  etap_mass(nullptr), id_store(nullptr),init_store(nullptr)
+  etap_mass(nullptr), id_store(nullptr), init_store(nullptr)
 {
   if (narg < 4) error->all(FLERR,"Illegal fix npt/cauchy command");
 
@@ -78,7 +78,6 @@ FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) :
   initRUN = 0;
   restartPK = 0;
   restart_global = 1;
-  restart_stored = 0;
 
   // default values
 
@@ -275,7 +274,7 @@ FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) :
       if (strcmp(arg[iarg+1],"all") == 0) allremap = 1;
       else {
         allremap = 0;
-        delete [] id_dilate;
+        delete[] id_dilate;
         id_dilate = utils::strdup(arg[iarg+1]);
         int idilate = group->find(id_dilate);
         if (idilate == -1)
@@ -619,32 +618,32 @@ FixNPTCauchy::~FixNPTCauchy()
 {
   if (copymode) return;
 
-  delete [] id_dilate;
-  delete [] rfix;
+  delete[] id_dilate;
+  delete[] rfix;
 
-  delete [] id_store;
+  delete[] id_store;
   delete irregular;
 
   // delete temperature and pressure if fix created them
 
   if (tcomputeflag) modify->delete_compute(id_temp);
-  delete [] id_temp;
+  delete[] id_temp;
 
   if (tstat_flag) {
-    delete [] eta;
-    delete [] eta_dot;
-    delete [] eta_dotdot;
-    delete [] eta_mass;
+    delete[] eta;
+    delete[] eta_dot;
+    delete[] eta_dotdot;
+    delete[] eta_mass;
   }
 
   if (pstat_flag) {
     if (pcomputeflag) modify->delete_compute(id_press);
-    delete [] id_press;
+    delete[] id_press;
     if (mpchain) {
-      delete [] etap;
-      delete [] etap_dot;
-      delete [] etap_dotdot;
-      delete [] etap_mass;
+      delete[] etap;
+      delete[] etap_dot;
+      delete[] etap_dotdot;
+      delete[] etap_mass;
     }
   }
 }
@@ -762,7 +761,7 @@ void FixNPTCauchy::init()
   // detect if any rigid fixes exist so rigid bodies move when box is remapped
   // rfix[] = indices to each fix rigid
 
-  delete [] rfix;
+  delete[] rfix;
   nrigid = 0;
   rfix = nullptr;
 
@@ -1430,7 +1429,7 @@ int FixNPTCauchy::modify_param(int narg, char **arg)
       modify->delete_compute(id_temp);
       tcomputeflag = 0;
     }
-    delete [] id_temp;
+    delete[] id_temp;
     id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
@@ -1439,8 +1438,7 @@ int FixNPTCauchy::modify_param(int narg, char **arg)
     temperature = modify->compute[icompute];
 
     if (temperature->tempflag == 0)
-      error->all(FLERR,
-                 "Fix_modify temperature ID does not compute temperature");
+      error->all(FLERR,"Fix_modify temperature ID does not compute temperature");
     if (temperature->igroup != 0 && comm->me == 0)
       error->warning(FLERR,"Temperature for fix modify is not for group all");
 
@@ -1462,7 +1460,7 @@ int FixNPTCauchy::modify_param(int narg, char **arg)
       modify->delete_compute(id_press);
       pcomputeflag = 0;
     }
-    delete [] id_press;
+    delete[] id_press;
     id_press = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
@@ -2451,22 +2449,19 @@ void FixNPTCauchy::CauchyStat_init()
     utils::logmesg(lmp, mesg);
   }
 
-  if (!id_store)
-    id_store = utils::strdup(std::string(id) + "_FIX_NH_STORE");
-  restart_stored = modify->find_fix(id_store);
+  if (!id_store) id_store = utils::strdup(std::string(id) + "_FIX_NH_STORE");
+  init_store = dynamic_cast<FixStoreGlobal *>(modify->get_fix_by_id(id_store));
 
-  if (restartPK==1 && restart_stored < 0)
-    error->all(FLERR,"Illegal npt/cauchy command.  Continuation run"
+  if ((restartPK == 1) && !init_store)
+    error->all(FLERR,"Illegal fix npt/cauchy command.  Continuation run"
                " must follow a previously equilibrated npt/cauchy run");
 
   if (alpha<=0.0)
     error->all(FLERR,"Illegal fix npt/cauchy command: Alpha cannot be zero or negative.");
 
-  if (restart_stored < 0) {
-    modify->add_fix(std::string(id_store) + " all STORE global 1 6");
-    restart_stored = modify->find_fix(id_store);
-  }
-  init_store = dynamic_cast<FixStore *>(modify->fix[restart_stored]);
+  if (!init_store)
+    init_store = dynamic_cast<FixStoreGlobal *>(
+      modify->add_fix(std::string(id_store) + " all STORE global 1 6"));
 
   initRUN = 0;
   initPK = 1;
diff --git a/src/EXTRA-FIX/fix_npt_cauchy.h b/src/EXTRA-FIX/fix_npt_cauchy.h
index 593520cd41..b17d039724 100644
--- a/src/EXTRA-FIX/fix_npt_cauchy.h
+++ b/src/EXTRA-FIX/fix_npt_cauchy.h
@@ -149,24 +149,23 @@ class FixNPTCauchy : public Fix {
   void nh_omega_dot();
 
   // Implementation of CauchyStat
-  char *id_store;                // fix id of the STORE fix for retaining data
-  class FixStore *init_store;    // fix pointer to STORE fix
-  double H0[3][3];               // shape matrix for the undeformed cell
-  double h_old[6];               // previous time step shape matrix for
-                                 // the undeformed cell
-  double invH0[3][3];            // inverse of H0;
-  double CSvol0;                 // volume of undeformed cell
-  double setPK[3][3];            // current set values of the PK stress
-                                 // (this is modified until the cauchy
-                                 // stress converges)
-  double alpha;                  // integration parameter for the cauchystat
-  int initPK;                    // 1 if setPK needs to be initialized either
-                                 // from cauchy or restart, else 0
-  int restartPK;                 // Read PK stress from the previous run
-  int restart_stored;            // values of PK stress from the previous step stored
-  int initRUN;                   // 0 if run not initialized
-                                 // (pressure->vector not computed yet),
-                                 // else 1 (pressure->vector available)
+  char *id_store;                      // fix id of the STORE fix for retaining data
+  class FixStoreGlobal *init_store;    // fix pointer to STORE fix
+  double H0[3][3];                     // shape matrix for the undeformed cell
+  double h_old[6];                     // previous time step shape matrix for
+                                       // the undeformed cell
+  double invH0[3][3];                  // inverse of H0;
+  double CSvol0;                       // volume of undeformed cell
+  double setPK[3][3];                  // current set values of the PK stress
+                                       // (this is modified until the cauchy
+                                       // stress converges)
+  double alpha;                        // integration parameter for the cauchystat
+  int initPK;                          // 1 if setPK needs to be initialized either
+                                       // from cauchy or restart, else 0
+  int restartPK;                       // Read PK stress from the previous run
+  int initRUN;                         // 0 if run not initialized
+                                       // (pressure->vector not computed yet),
+                                       // else 1 (pressure->vector available)
 
   void CauchyStat_init();
   void CauchyStat_cleanup();
diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp
index 090931ae31..0fad4f362d 100644
--- a/src/FEP/fix_adapt_fep.cpp
+++ b/src/FEP/fix_adapt_fep.cpp
@@ -20,7 +20,7 @@
 
 #include "atom.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "force.h"
 #include "group.h"
 #include "input.h"
@@ -210,9 +210,9 @@ void FixAdaptFEP::post_constructor()
   id_fix_chg = nullptr;
 
   if (diamflag) {
-    auto cmd = fmt::format("{}_FIX_STORE_DIAM {} STORE peratom 1 1", group->names[igroup]);
-    fix_diam = dynamic_cast<FixStore *>( modify->add_fix(cmd));
-
+    id_fix_diam = utils::strdup(id + std::string("_FIX_STORE_DIAM"));
+    fix_diam = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 1", id_fix_diam,group->names[igroup])));
     if (fix_diam->restart_reset) fix_diam->restart_reset = 0;
     else {
       double *vec = fix_diam->vstore;
@@ -228,9 +228,9 @@ void FixAdaptFEP::post_constructor()
   }
 
   if (chgflag) {
-    auto cmd = fmt::format("{}_FIX_STORE_CHG {} STORE peratom 1 1", group->names[igroup]);
-    fix_chg = dynamic_cast<FixStore *>( modify->add_fix(cmd));
-
+    id_fix_chg = utils::strdup(id + std::string("_FIX_STORE_CHG"));
+    fix_chg = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 1",id_fix_chg,group->names[igroup])));
     if (fix_chg->restart_reset) fix_chg->restart_reset = 0;
     else {
       double *vec = fix_chg->vstore;
@@ -333,18 +333,16 @@ void FixAdaptFEP::init()
   // fixes that store initial per-atom values
 
   if (id_fix_diam) {
-    int ifix = modify->find_fix(id_fix_diam);
-    if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
-    fix_diam = dynamic_cast<FixStore *>( modify->fix[ifix]);
+    fix_diam = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix_diam));
+    if (!fix_diam) error->all(FLERR,"Could not find fix adapt/fep storage fix ID {}", id_fix_diam);
   }
   if (id_fix_chg) {
-    int ifix = modify->find_fix(id_fix_chg);
-    if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
-    fix_chg = dynamic_cast<FixStore *>( modify->fix[ifix]);
+    fix_chg = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix_chg));
+    if (!fix_chg) error->all(FLERR,"Could not find fix adapt/fep storage fix ID {}", id_fix_chg);
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/FEP/fix_adapt_fep.h b/src/FEP/fix_adapt_fep.h
index ca0255962c..86b6a93733 100644
--- a/src/FEP/fix_adapt_fep.h
+++ b/src/FEP/fix_adapt_fep.h
@@ -46,7 +46,7 @@ class FixAdaptFEP : public Fix {
   int anypair;
   int nlevels_respa;
   char *id_fix_diam, *id_fix_chg;
-  class FixStore *fix_diam, *fix_chg;
+  class FixStorePeratom *fix_diam, *fix_chg;
 
   struct Adapt {
     int which, ivar;
diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp
index 91ea2a0a29..490e98f168 100644
--- a/src/REPLICA/tad.cpp
+++ b/src/REPLICA/tad.cpp
@@ -24,7 +24,7 @@
 #include "error.h"
 #include "finish.h"
 #include "fix_event_tad.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "force.h"
 #include "integrate.h"
 #include "memory.h"
@@ -54,9 +54,9 @@ TAD::TAD(LAMMPS *lmp) : Command(lmp)
 TAD::~TAD()
 {
   memory->sfree(fix_event_list);
-  if (neb_logfilename != nullptr) delete [] neb_logfilename;
-  delete [] min_style;
-  delete [] min_style_neb;
+  if (neb_logfilename != nullptr) delete[] neb_logfilename;
+  delete[] min_style;
+  delete[] min_style_neb;
 }
 
 /* ----------------------------------------------------------------------
@@ -131,11 +131,11 @@ void TAD::command(int narg, char **arg)
 
   // create FixEventTAD object to store last event
 
-  fix_event = dynamic_cast<FixEventTAD *>( modify->add_fix("tad_event all EVENT/TAD"));
+  fix_event = dynamic_cast<FixEventTAD *>(modify->add_fix("tad_event all EVENT/TAD"));
 
-  // create FixStore object to store revert state
+  // create FixStorePeratom object to store revert state
 
-  fix_revert = dynamic_cast<FixStore *>( modify->add_fix("tad_revert all STORE peratom 0 7"));
+  fix_revert = dynamic_cast<FixStorePeratom *>(modify->add_fix("tad_revert all STORE/PERATOM 0 7"));
 
   // create Finish for timing output
 
@@ -388,7 +388,7 @@ void TAD::command(int narg, char **arg)
   neighbor->dist_check = neigh_dist_check;
 
 
-  delete [] id_compute;
+  delete[] id_compute;
   delete finish;
   modify->delete_fix("tad_event");
   modify->delete_fix("tad_revert");
@@ -578,7 +578,7 @@ void TAD::options(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"neb_style") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
-      delete [] min_style_neb;
+      delete[] min_style_neb;
       min_style_neb = utils::strdup(arg[iarg+1]);
       iarg += 2;
 
@@ -589,7 +589,7 @@ void TAD::options(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"neb_log") == 0) {
-      delete [] neb_logfilename;
+      delete[] neb_logfilename;
       if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
       if (strcmp(arg[iarg+1],"none") == 0) neb_logfilename = nullptr;
       else {
diff --git a/src/REPLICA/tad.h b/src/REPLICA/tad.h
index b16477096c..07c8764686 100644
--- a/src/REPLICA/tad.h
+++ b/src/REPLICA/tad.h
@@ -48,15 +48,15 @@ class TAD : public Command {
   double time_dynamics, time_quench, time_neb, time_comm, time_output;
   double time_start;
 
-  class NEB *neb;                  // NEB object
-  class Fix *fix_neb;              // FixNEB object
-  class Compute *compute_event;    // compute to detect event
-  class FixEventTAD *fix_event;    // current event/state
-  class FixStore *fix_revert;      // revert state
-  FixEventTAD **fix_event_list;    // list of possible events
-  int n_event_list;                // number of events
-  int nmax_event_list;             // allocated events
-  int nmin_event_list;             // minimum allocation
+  class NEB *neb;                       // NEB object
+  class Fix *fix_neb;                   // FixNEB object
+  class Compute *compute_event;         // compute to detect event
+  class FixEventTAD *fix_event;         // current event/state
+  class FixStorePeratom *fix_revert;    // revert state
+  FixEventTAD **fix_event_list;         // list of possible events
+  int n_event_list;                     // number of events
+  int nmax_event_list;                  // allocated events
+  int nmin_event_list;                  // minimum allocation
 
   char *neb_logfilename;    // filename for ulogfile_neb
   FILE *uscreen_neb;        // neb universe screen output
diff --git a/src/VTK/dump_vtk.cpp b/src/VTK/dump_vtk.cpp
index f346badfb5..61897735c7 100644
--- a/src/VTK/dump_vtk.cpp
+++ b/src/VTK/dump_vtk.cpp
@@ -31,7 +31,7 @@
 #include "domain.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "force.h"
 #include "group.h"
 #include "input.h"
@@ -2357,16 +2357,16 @@ int DumpVTK::modify_param(int narg, char **arg)
       thresh_value[nthresh] = utils::numeric(FLERR,arg[3],false,lmp);
       thresh_last[nthresh] = -1;
     } else {
-      thresh_fix = (FixStore **)
-        memory->srealloc(thresh_fix,(nthreshlast+1)*sizeof(FixStore *),"dump:thresh_fix");
+      thresh_fix = (FixStorePeratom **)
+        memory->srealloc(thresh_fix,(nthreshlast+1)*sizeof(FixStorePeratom *),"dump:thresh_fix");
       thresh_fixID = (char **)
         memory->srealloc(thresh_fixID,(nthreshlast+1)*sizeof(char *),"dump:thresh_fixID");
       memory->grow(thresh_first,(nthreshlast+1),"dump:thresh_first");
 
       std::string threshid = fmt::format("{}{}_DUMP_STORE",id,nthreshlast);
       thresh_fixID[nthreshlast] = utils::strdup(threshid);
-      threshid += fmt::format(" {} STORE peratom 1 1", group->names[igroup]);
-      thresh_fix[nthreshlast] = (FixStore *) modify->add_fix(threshid);
+      threshid += fmt::format(" {} STORE/PERATOM 1 1", group->names[igroup]);
+      thresh_fix[nthreshlast] = dynamic_cast<FixStorePeratom *>(modify->add_fix(threshid));
 
       thresh_last[nthreshlast] = nthreshlast;
       thresh_first[nthreshlast] = 1;
diff --git a/src/balance.cpp b/src/balance.cpp
index 0e75419433..c67e561738 100644
--- a/src/balance.cpp
+++ b/src/balance.cpp
@@ -26,7 +26,7 @@
 #include "neighbor.h"
 #include "comm.h"
 #include "domain.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "imbalance.h"
 #include "imbalance_group.h"
 #include "imbalance_neigh.h"
@@ -78,26 +78,26 @@ Balance::~Balance()
   memory->destroy(proccost);
   memory->destroy(allproccost);
 
-  delete [] user_xsplit;
-  delete [] user_ysplit;
-  delete [] user_zsplit;
+  delete[] user_xsplit;
+  delete[] user_ysplit;
+  delete[] user_zsplit;
 
   if (shift_allocate) {
-    delete [] bdim;
-    delete [] onecost;
-    delete [] allcost;
-    delete [] sum;
-    delete [] target;
-    delete [] lo;
-    delete [] hi;
-    delete [] losum;
-    delete [] hisum;
+    delete[] bdim;
+    delete[] onecost;
+    delete[] allcost;
+    delete[] sum;
+    delete[] target;
+    delete[] lo;
+    delete[] hi;
+    delete[] losum;
+    delete[] hisum;
   }
 
   delete rcb;
 
   for (int i = 0; i < nimbalance; i++) delete imbalances[i];
-  delete [] imbalances;
+  delete[] imbalances;
 
   // check nfix in case all fixes have already been deleted
 
@@ -143,7 +143,7 @@ void Balance::command(int narg, char **arg)
         if (1 + procgrid[0]-1 > narg)
           error->all(FLERR,"Illegal balance command");
         xflag = USER;
-        delete [] user_xsplit;
+        delete[] user_xsplit;
         user_xsplit = new double[procgrid[0]+1];
         user_xsplit[0] = 0.0;
         iarg++;
@@ -163,7 +163,7 @@ void Balance::command(int narg, char **arg)
         if (1 + procgrid[1]-1 > narg)
           error->all(FLERR,"Illegal balance command");
         yflag = USER;
-        delete [] user_ysplit;
+        delete[] user_ysplit;
         user_ysplit = new double[procgrid[1]+1];
         user_ysplit[0] = 0.0;
         iarg++;
@@ -183,7 +183,7 @@ void Balance::command(int narg, char **arg)
         if (1 + procgrid[2]-1 > narg)
           error->all(FLERR,"Illegal balance command");
         zflag = USER;
-        delete [] user_zsplit;
+        delete[] user_zsplit;
         user_zsplit = new double[procgrid[2]+1];
         user_zsplit[0] = 0.0;
         iarg++;
@@ -496,8 +496,9 @@ void Balance::weight_storage(char *prefix)
   if (prefix) cmd = prefix;
   cmd += "IMBALANCE_WEIGHTS";
 
-  fixstore = dynamic_cast<FixStore *>( modify->get_fix_by_id(cmd));
-  if (!fixstore) fixstore = dynamic_cast<FixStore *>( modify->add_fix(cmd + " all STORE peratom 0 1"));
+  fixstore = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(cmd));
+  if (!fixstore)
+    fixstore = dynamic_cast<FixStorePeratom *>(modify->add_fix(cmd + " all STORE/PERATOM 0 1"));
 
   // do not carry weights with atoms during normal atom migration
 
diff --git a/src/balance.h b/src/balance.h
index 252960743b..29870ea52a 100644
--- a/src/balance.h
+++ b/src/balance.h
@@ -27,10 +27,10 @@ namespace LAMMPS_NS {
 class Balance : public Command {
  public:
   class RCB *rcb;
-  class FixStore *fixstore;    // per-atom weights stored in FixStore
-  int wtflag;                  // 1 if particle weighting is used
-  int varflag;                 // 1 if weight style var(iable) is used
-  int outflag;                 // 1 for output of balance results to file
+  class FixStorePeratom *fixstore;    // per-atom weights stored in FixStorePeratom
+  int wtflag;                         // 1 if particle weighting is used
+  int varflag;                        // 1 if weight style var(iable) is used
+  int outflag;                        // 1 for output of balance results to file
 
   Balance(class LAMMPS *);
   ~Balance() override;
@@ -90,8 +90,6 @@ class Balance : public Command {
   void debug_shift_output(int, int, int, double *);
 #endif
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index 4bc92ea476..f16ab05598 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -21,7 +21,7 @@
 #include "domain.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "group.h"
 #include "input.h"
 #include "lattice.h"
@@ -571,8 +571,8 @@ void ComputeChunkAtom::init()
 
   if ((idsflag == ONCE || lockcount) && !fixstore) {
     id_fix = utils::strdup(id + std::string("_COMPUTE_STORE"));
-    fixstore = dynamic_cast<FixStore *>(
-        modify->add_fix(fmt::format("{} {} STORE peratom 1 1", id_fix, group->names[igroup])));
+    fixstore = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 1", id_fix, group->names[igroup])));
   }
 
   if ((idsflag != ONCE && !lockcount) && fixstore) {
diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h
index a52d1c5445..2c1f3ef000 100644
--- a/src/compute_chunk_atom.h
+++ b/src/compute_chunk_atom.h
@@ -93,7 +93,7 @@ class ComputeChunkAtom : public Compute {
   double *varatom;
 
   char *id_fix;
-  class FixStore *fixstore;
+  class FixStorePeratom *fixstore;
 
   class Fix *lockfix;            // ptr to FixAveChunk that is locking out setups
                                  // null pointer if no lock currently in place
diff --git a/src/compute_displace_atom.cpp b/src/compute_displace_atom.cpp
index ba9b5c997f..6322bc1c00 100644
--- a/src/compute_displace_atom.cpp
+++ b/src/compute_displace_atom.cpp
@@ -17,7 +17,7 @@
 #include "atom.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "group.h"
 #include "input.h"
 #include "memory.h"
@@ -74,8 +74,8 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
   id_fix = utils::strdup(std::string(id) + "_COMPUTE_STORE");
-  fix = dynamic_cast<FixStore *>( modify->add_fix(fmt::format("{} {} STORE peratom 1 3",
-                                                 id_fix, group->names[igroup])));
+  fix = dynamic_cast<FixStorePeratom *>(
+    modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 3", id_fix, group->names[igroup])));
 
   // calculate xu,yu,zu for fix store array
   // skip if reset from restart file
@@ -120,7 +120,7 @@ void ComputeDisplaceAtom::init()
 {
   // set fix which stores original atom coords
 
-  fix = dynamic_cast<FixStore *>( modify->get_fix_by_id(id_fix));
+  fix = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix));
   if (!fix) error->all(FLERR,"Could not find compute displace/atom fix with ID {}", id_fix);
 
   if (refreshflag) {
diff --git a/src/compute_displace_atom.h b/src/compute_displace_atom.h
index 6ba0fb3d9f..b0e6710d8d 100644
--- a/src/compute_displace_atom.h
+++ b/src/compute_displace_atom.h
@@ -38,7 +38,7 @@ class ComputeDisplaceAtom : public Compute {
   int nmax;
   double **displace;
   char *id_fix;
-  class FixStore *fix;
+  class FixStorePeratom *fix;
 
   int refreshflag, ivar, nvmax;    // refresh option is enabled
   char *rvar;                      // for incremental dumps
diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp
index 9fbaa603ec..7ecb89b4c0 100644
--- a/src/compute_msd.cpp
+++ b/src/compute_msd.cpp
@@ -16,7 +16,7 @@
 #include "atom.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "group.h"
 #include "modify.h"
 #include "update.h"
@@ -27,7 +27,8 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), id_fix(nullptr)
+ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg)
+  : Compute(lmp, narg, arg), id_fix(nullptr)
 {
   if (narg < 3) error->all(FLERR, "Illegal compute msd command");
 
@@ -63,8 +64,8 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, a
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
   id_fix = utils::strdup(id + std::string("_COMPUTE_STORE"));
-  fix = dynamic_cast<FixStore *>(
-      modify->add_fix(fmt::format("{} {} STORE peratom 1 3", id_fix, group->names[igroup])));
+  fix = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 3", id_fix, group->names[igroup])));
 
   // calculate xu,yu,zu for fix store array
   // skip if reset from restart file
@@ -127,7 +128,7 @@ void ComputeMSD::init()
 {
   // set fix which stores reference atom coords
 
-  fix = dynamic_cast<FixStore *>(modify->get_fix_by_id(id_fix));
+  fix = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix));
   if (!fix) error->all(FLERR, "Could not find compute msd fix with ID {}", id_fix);
 
   // nmsd = # of atoms in group
diff --git a/src/compute_msd.h b/src/compute_msd.h
index c7ab7fa083..11ac804259 100644
--- a/src/compute_msd.h
+++ b/src/compute_msd.h
@@ -39,7 +39,7 @@ class ComputeMSD : public Compute {
   bigint nmsd;
   double masstotal;
   char *id_fix;
-  class FixStore *fix;
+  class FixStorePeratom *fix;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
index 8624520cf7..c2ec394db9 100644
--- a/src/compute_msd_chunk.cpp
+++ b/src/compute_msd_chunk.cpp
@@ -18,7 +18,7 @@
 #include "compute_chunk_atom.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_global.h"
 #include "group.h"
 #include "memory.h"
 #include "modify.h"
@@ -31,8 +31,8 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  idchunk(nullptr), id_fix(nullptr), massproc(nullptr), masstotal(nullptr), com(nullptr), comall(nullptr), msd(nullptr)
+  Compute(lmp, narg, arg), idchunk(nullptr), id_fix(nullptr), massproc(nullptr),
+  masstotal(nullptr), com(nullptr), comall(nullptr), msd(nullptr)
 {
   if (narg != 4) error->all(FLERR,"Illegal compute msd/chunk command");
 
@@ -57,8 +57,8 @@ ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) :
   // otherwise size reset and init will be done in setup()
 
   id_fix = utils::strdup(std::string(id) + "_COMPUTE_STORE");
-  fix = dynamic_cast<FixStore *>( modify->add_fix(fmt::format("{} {} STORE global 1 1",
-                                                 id_fix,group->names[igroup])));
+  fix = dynamic_cast<FixStoreGlobal *>(
+    modify->add_fix(fmt::format("{} {} STORE/GLOBAL 1 1", id_fix,group->names[igroup])));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -93,7 +93,7 @@ void ComputeMSDChunk::init()
   // if firstflag, will be created in setup()
 
   if (!firstflag) {
-    fix = dynamic_cast<FixStore *>( modify->get_fix_by_id(id_fix));
+    fix = dynamic_cast<FixStoreGlobal *>(modify->get_fix_by_id(id_fix));
     if (!fix) error->all(FLERR,"Could not find compute msd/chunk fix with ID {}", id_fix);
   }
 }
diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h
index 86fabd5efd..5e745bb39a 100644
--- a/src/compute_msd_chunk.h
+++ b/src/compute_msd_chunk.h
@@ -45,7 +45,7 @@ class ComputeMSDChunk : public Compute {
   char *idchunk;
   class ComputeChunkAtom *cchunk;
   char *id_fix;
-  class FixStore *fix;
+  class FixStoreGlobal *fix;
   int firstflag;
 
   double *massproc, *masstotal;
@@ -54,8 +54,6 @@ class ComputeMSDChunk : public Compute {
 
   void allocate();
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif
diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp
index ce3ba557aa..07669ec84f 100644
--- a/src/compute_vacf.cpp
+++ b/src/compute_vacf.cpp
@@ -18,7 +18,7 @@
 #include "update.h"
 #include "group.h"
 #include "modify.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
@@ -26,8 +26,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  id_fix(nullptr)
+  Compute(lmp, narg, arg), id_fix(nullptr)
 {
   if (narg < 3) error->all(FLERR,"Illegal compute vacf command");
 
@@ -40,7 +39,8 @@ ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) :
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
   id_fix = utils::strdup(id + std::string("_COMPUTE_STORE"));
-  fix = dynamic_cast<FixStore *>( modify->add_fix(fmt::format("{} {} STORE peratom 1 3", id_fix, group->names[igroup])));
+  fix = dynamic_cast<FixStorePeratom *>(
+    modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 3", id_fix, group->names[igroup])));
 
   // store current velocities in fix store array
   // skip if reset from restart file
@@ -84,7 +84,7 @@ void ComputeVACF::init()
 {
   // set fix which stores original atom velocities
 
-  fix = dynamic_cast<FixStore *>( modify->get_fix_by_id(id_fix));
+  fix = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix));
   if (!fix) error->all(FLERR,"Could not find compute vacf fix ID {}", id_fix);
 
   // nvacf = # of atoms in group
diff --git a/src/compute_vacf.h b/src/compute_vacf.h
index 00ddb8be0f..b48bfcf475 100644
--- a/src/compute_vacf.h
+++ b/src/compute_vacf.h
@@ -35,7 +35,7 @@ class ComputeVACF : public Compute {
  protected:
   bigint nvacf;
   char *id_fix;
-  class FixStore *fix;
+  class FixStorePeratom *fix;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 87bd04b2a9..9389839aca 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -20,7 +20,7 @@
 #include "domain.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "group.h"
 #include "input.h"
 #include "memory.h"
@@ -2000,16 +2000,16 @@ int DumpCustom::modify_param(int narg, char **arg)
       thresh_value[nthresh] = utils::numeric(FLERR,arg[3],false,lmp);
       thresh_last[nthresh] = -1;
     } else {
-      thresh_fix = (FixStore **)
-        memory->srealloc(thresh_fix,(nthreshlast+1)*sizeof(FixStore *),"dump:thresh_fix");
+      thresh_fix = (FixStorePeratom **)
+        memory->srealloc(thresh_fix,(nthreshlast+1)*sizeof(FixStorePeratom *),"dump:thresh_fix");
       thresh_fixID = (char **)
         memory->srealloc(thresh_fixID,(nthreshlast+1)*sizeof(char *),"dump:thresh_fixID");
       memory->grow(thresh_first,(nthreshlast+1),"dump:thresh_first");
 
       std::string threshid = fmt::format("{}{}_DUMP_STORE",id,nthreshlast);
       thresh_fixID[nthreshlast] = utils::strdup(threshid);
-      threshid += fmt::format(" {} STORE peratom 1 1", group->names[igroup]);
-      thresh_fix[nthreshlast] = dynamic_cast<FixStore *>( modify->add_fix(threshid));
+      threshid += fmt::format(" {} STORE/PERATOM 1 1", group->names[igroup]);
+      thresh_fix[nthreshlast] = dynamic_cast<FixStorePeratom *>(modify->add_fix(threshid));
 
       thresh_last[nthreshlast] = nthreshlast;
       thresh_first[nthreshlast] = 1;
diff --git a/src/dump_custom.h b/src/dump_custom.h
index dd653d5e98..92c50fc173 100644
--- a/src/dump_custom.h
+++ b/src/dump_custom.h
@@ -37,19 +37,19 @@ class DumpCustom : public Dump {
   int nevery;        // dump frequency for output
   char *idregion;    // region ID, nullptr if no region
 
-  int nthresh;                    // # of defined thresholds
-  int nthreshlast;                // # of defined thresholds with value = LAST
-                                  //
-  int *thresh_array;              // array to threshold on for each nthresh
-  int *thresh_op;                 // threshold operation for each nthresh
-  double *thresh_value;           // threshold value for each nthresh
-  int *thresh_last;               // for threshold value = LAST,
-                                  // index into thresh_fix
-                                  // -1 if not LAST, value is numeric
-                                  //
-  class FixStore **thresh_fix;    // stores values for each threshold LAST
-  char **thresh_fixID;            // IDs of thresh_fixes
-  int *thresh_first;              // 1 the first time a FixStore values accessed
+  int nthresh;                           // # of defined thresholds
+  int nthreshlast;                       // # of defined thresholds with value = LAST
+                                         //
+  int *thresh_array;                     // array to threshold on for each nthresh
+  int *thresh_op;                        // threshold operation for each nthresh
+  double *thresh_value;                  // threshold value for each nthresh
+  int *thresh_last;                      // for threshold value = LAST,
+                                         // index into thresh_fix
+                                         // -1 if not LAST, value is numeric
+                                         //
+  class FixStorePeratom **thresh_fix;    // stores values for each threshold LAST
+  char **thresh_fixID;                   // IDs of thresh_fixes
+  int *thresh_first;                     // 1 the first time a FixStore values accessed
 
   int expand;        // flag for whether field args were expanded
   char **earg;       // field names with wildcard expansion
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index c54e569c3a..3fa6f4b8df 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -19,7 +19,7 @@
 #include "bond.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "force.h"
 #include "group.h"
 #include "input.h"
@@ -278,8 +278,8 @@ void FixAdapt::post_constructor()
 
   if (diamflag && atom->radius_flag) {
     id_fix_diam = utils::strdup(id + std::string("_FIX_STORE_DIAM"));
-    fix_diam = dynamic_cast<FixStore *>( modify->add_fix(fmt::format("{} {} STORE peratom 1 1",
-                                                        id_fix_diam,group->names[igroup])));
+    fix_diam = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 1", id_fix_diam,group->names[igroup])));
     if (fix_diam->restart_reset) fix_diam->restart_reset = 0;
     else {
       double *vec = fix_diam->vstore;
@@ -296,8 +296,8 @@ void FixAdapt::post_constructor()
 
   if (chgflag && atom->q_flag) {
     id_fix_chg = utils::strdup(id + std::string("_FIX_STORE_CHG"));
-    fix_chg = dynamic_cast<FixStore *>( modify->add_fix(fmt::format("{} {} STORE peratom 1 1",
-                                                       id_fix_chg,group->names[igroup])));
+    fix_chg = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 1",id_fix_chg,group->names[igroup])));
     if (fix_chg->restart_reset) fix_chg->restart_reset = 0;
     else {
       double *vec = fix_chg->vstore;
@@ -492,18 +492,16 @@ void FixAdapt::init()
   // fixes that store initial per-atom values
 
   if (id_fix_diam) {
-    int ifix = modify->find_fix(id_fix_diam);
-    if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
-    fix_diam = dynamic_cast<FixStore *>( modify->fix[ifix]);
+    fix_diam = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix_diam));
+    if (!fix_diam) error->all(FLERR,"Could not find fix adapt storage fix ID {}", id_fix_diam);
   }
   if (id_fix_chg) {
-    int ifix = modify->find_fix(id_fix_chg);
-    if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
-    fix_chg = dynamic_cast<FixStore *>( modify->fix[ifix]);
+    fix_chg = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix_chg));
+    if (!fix_chg) error->all(FLERR,"Could not find fix adapt storage fix ID {}", id_fix_chg);
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix_adapt.h b/src/fix_adapt.h
index cdd90fc225..d4db692895 100644
--- a/src/fix_adapt.h
+++ b/src/fix_adapt.h
@@ -48,7 +48,7 @@ class FixAdapt : public Fix {
   int anypair, anybond, anyangle;
   int nlevels_respa;
   char *id_fix_diam, *id_fix_chg;
-  class FixStore *fix_diam, *fix_chg;
+  class FixStorePeratom *fix_diam, *fix_chg;
   double previous_diam_scale, previous_chg_scale;
   int discflag;
 
diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp
index 6b5c4b6ab1..1ce3c212d4 100644
--- a/src/fix_balance.cpp
+++ b/src/fix_balance.cpp
@@ -19,7 +19,7 @@
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "force.h"
 #include "irregular.h"
 #include "kspace.h"
diff --git a/src/variable.cpp b/src/variable.cpp
index 84ab0d69ae..168ccfa1cd 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -20,7 +20,7 @@
 #include "domain.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "group.h"
 #include "info.h"
 #include "input.h"
@@ -4911,7 +4911,8 @@ VarReader::VarReader(LAMMPS *lmp, char *name, char *file, int flag) :
       error->all(FLERR,"Cannot use atomfile-style variable unless an atom map exists");
 
     id_fix = utils::strdup(std::string(name) + "_VARIABLE_STORE");
-    fixstore = dynamic_cast<FixStore *>( modify->add_fix(std::string(id_fix) + " all STORE peratom 0 1"));
+    fixstore = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(std::string(id_fix) + " all STORE/PERATOM 0 1"));
     buffer = new char[CHUNK*MAXLINE];
   }
 }
diff --git a/src/variable.h b/src/variable.h
index 52632ba6ce..1e05fd3904 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -151,7 +151,7 @@ class Variable : protected Pointers {
 
 class VarReader : protected Pointers {
  public:
-  class FixStore *fixstore;
+  class FixStorePeratom *fixstore;
   char *id_fix;
 
   VarReader(class LAMMPS *, char *, char *, int);

From a84c2ab18abf4e03a8741237ffac421268651469 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Aug 2022 12:24:15 -0400
Subject: [PATCH 135/443] fix off-by-one bugs, improve error messages

---
 src/fix_store_global.cpp  | 10 +++++-----
 src/fix_store_peratom.cpp | 15 +++++++++------
 2 files changed, 14 insertions(+), 11 deletions(-)

diff --git a/src/fix_store_global.cpp b/src/fix_store_global.cpp
index 10d950fa75..4926ce2c5a 100644
--- a/src/fix_store_global.cpp
+++ b/src/fix_store_global.cpp
@@ -28,7 +28,7 @@ using namespace FixConst;
 FixStoreGlobal::FixStoreGlobal(LAMMPS *lmp, int narg, char **arg) :
     Fix(lmp, narg, arg), vstore(nullptr), astore(nullptr), rbuf(nullptr)
 {
-  if (narg != 6 && narg != 7) error->all(FLERR, "Illegal fix store command");
+  if (narg != 5) error->all(FLERR, "Illegal fix STORE/GLOBAL command: incorrect number of args");
 
   // syntax: id group style n1 n2
   //   N2 = 1 is vector, N2 > 1 is array, no tensor allowed (yet)
@@ -36,10 +36,10 @@ FixStoreGlobal::FixStoreGlobal(LAMMPS *lmp, int narg, char **arg) :
   vecflag = arrayflag = 0;
 
   restart_global = 1;
-  n1 = utils::inumeric(FLERR, arg[4], false, lmp);
-  n2 = utils::inumeric(FLERR, arg[5], false, lmp);
-  if (narg == 6) error->all(FLERR, "Illegal fix store command");
-  if (n1 <= 0 || n2 <= 0) error->all(FLERR, "Illegal fix store command");
+  n1 = utils::inumeric(FLERR, arg[3], false, lmp);
+  n2 = utils::inumeric(FLERR, arg[4], false, lmp);
+  if (n1 <= 0 || n2 <= 0)
+    error->all(FLERR, "Illegal fix STORE/GLOBAL dimension args: must be >0: {} {}", n1, n2);
   if (n2 == 1)
     vecflag = 1;
   else
diff --git a/src/fix_store_peratom.cpp b/src/fix_store_peratom.cpp
index 6277f4f935..2af87d8b4c 100644
--- a/src/fix_store_peratom.cpp
+++ b/src/fix_store_peratom.cpp
@@ -28,7 +28,8 @@ using namespace FixConst;
 FixStorePeratom::FixStorePeratom(LAMMPS *lmp, int narg, char **arg) :
     Fix(lmp, narg, arg), vstore(nullptr), astore(nullptr)
 {
-  if (narg != 5 && narg != 6) error->all(FLERR, "Illegal fix store command");
+  if (narg != 5 && narg != 6)
+    error->all(FLERR, "Illegal fix STORE/PERATOM command: number of args");
 
   // syntax: id group style 0/1 n1 n2 (n3), last arg optional
   //   0/1 flag = not-store or store peratom values in restart file
@@ -38,14 +39,16 @@ FixStorePeratom::FixStorePeratom(LAMMPS *lmp, int narg, char **arg) :
   disable = 0;
   vecflag = arrayflag = tensorflag = 0;
 
-  restart_peratom = utils::inumeric(FLERR, arg[4], false, lmp);
-  n2 = utils::inumeric(FLERR, arg[5], false, lmp);
+  restart_peratom = utils::inumeric(FLERR, arg[3], false, lmp);
+  n2 = utils::inumeric(FLERR, arg[4], false, lmp);
   if (narg == 6)
-    n3 = utils::inumeric(FLERR, arg[6], false, lmp);
+    n3 = utils::inumeric(FLERR, arg[5], false, lmp);
   else
     n3 = 1;
-  if (restart_peratom < 0 || restart_peratom > 1) error->all(FLERR, "Illegal fix store command");
-  if (n2 <= 0 || n3 <= 0) error->all(FLERR, "Illegal fix store command");
+  if (restart_peratom < 0 || restart_peratom > 1)
+    error->all(FLERR, "Illegal fix STORE/PERATOM restart flag: {}", restart_peratom);
+  if (n2 <= 0 || n3 <= 0)
+    error->all(FLERR, "Illegal fix STORE/PERATOM dimension args: must be >0: {} {}", n2, n3);
   if (n2 == 1 && narg == 5)
     vecflag = 1;
   else if (narg == 5)

From b393bcf6a90380d54ec14f34f4ace3397140ac04 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 4 Aug 2022 13:01:13 -0400
Subject: [PATCH 136/443] Remove unused non-public header

---
 src/KOKKOS/kokkos_type.h | 1 -
 src/KOKKOS/pair_kokkos.h | 1 -
 2 files changed, 2 deletions(-)

diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index a537851829..f7aeb3d1cd 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -21,7 +21,6 @@
 #include <Kokkos_Core.hpp>
 #include <Kokkos_DualView.hpp>
 #include <Kokkos_Timer.hpp>
-#include <Kokkos_Vectorization.hpp>
 #include <Kokkos_ScatterView.hpp>
 #include <Kokkos_UnorderedMap.hpp>
 
diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index db7553c2e0..d9c11c2ea4 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -23,7 +23,6 @@
 #include "pair.h"               // IWYU pragma: export
 #include "neighbor_kokkos.h"
 #include "neigh_list_kokkos.h"
-#include "Kokkos_Vectorization.hpp"
 #include "Kokkos_ScatterView.hpp"
 
 namespace LAMMPS_NS {

From 8d9e0ee9c8f7b89282b223c98c18dca68e00eb7b Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 4 Aug 2022 13:01:24 -0400
Subject: [PATCH 137/443] HIP tuning

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

diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
index 2937359822..b8160c318b 100644
--- a/src/KOKKOS/pair_snap_kokkos.h
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -95,7 +95,7 @@ class PairSNAPKokkos : public PairSNAP {
   static constexpr int tile_size_compute_zi = 2;
   static constexpr int tile_size_compute_bi = 2;
   static constexpr int tile_size_transform_bi = 2;
-  static constexpr int tile_size_compute_yi = 2;
+  static constexpr int tile_size_compute_yi = 8;
   static constexpr int team_size_compute_fused_deidrj = 2;
 #else
   static constexpr int team_size_compute_neigh = 4;

From 083a662a5c30d9bc299b7b29161bb3a32ee8ee8e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Aug 2022 13:06:30 -0400
Subject: [PATCH 138/443] small rewrite

---
 doc/src/Howto_amoeba.rst     | 4 ++--
 doc/src/Packages_details.rst | 6 +++---
 2 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/doc/src/Howto_amoeba.rst b/doc/src/Howto_amoeba.rst
index 94856ca787..c6df8a9b5c 100644
--- a/doc/src/Howto_amoeba.rst
+++ b/doc/src/Howto_amoeba.rst
@@ -3,8 +3,8 @@ AMOEBA and HIPPO force fields
 
 The AMOEBA and HIPPO polarizable force fields were developed by Jay
 Ponder's group at the U Washington at St Louis.  The LAMMPS
-implementation was done using F90 code provided by the Ponder group
-from their `Tinker MD code <https://dasher.wustl.edu/tinker/>`_.
+implementation is based on Fortran 90 code provided by the Ponder
+group in their `Tinker MD software <https://dasher.wustl.edu/tinker/>`_.
 
 The current implementation (July 2022) of AMOEBA in LAMMPS matches the
 version discussed in :ref:`(Ponder) <amoeba-Ponder>`, :ref:`(Ren)
diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index a8d7b05846..5b309f9f53 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -159,9 +159,9 @@ AMOEBA package
 
 Implementation of the AMOEBA and HIPPO polarized force fields
 orginally developed by Jay Ponder's group at the U Washington at St
-Louis.  The LAMMPS implementation was done using F90 code provided by
-the Ponder group from their `Tinker MD code
-<https://dasher.wustl.edu/tinker/>`_.
+Louis.  The LAMMPS implementation is based on Fortran 90 code
+provided by the Ponder group in their
+`Tinker MD software <https://dasher.wustl.edu/tinker/>`_.
 
 **Authors:** Josh Rackers and Steve Plimpton (Sandia), Trung Nguyen (U
  Chicago)

From 72036caf71d8d3ed257c1c8fef750b3821ea5bef Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Aug 2022 21:59:37 -0400
Subject: [PATCH 139/443] use make_format_args() instead of make_args_checked()
 (removed in v9)

---
 src/error.h | 24 ++++++++++++------------
 src/utils.h |  4 ++--
 2 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/src/error.h b/src/error.h
index 65c4b6e841..61d4e5a243 100644
--- a/src/error.h
+++ b/src/error.h
@@ -31,31 +31,31 @@ class Error : protected Pointers {
   void universe_warn(const std::string &, int, const std::string &);
 
   [[noreturn]] void all(const std::string &, int, const std::string &);
-  template <typename S, typename... Args>
-  void all(const std::string &file, int line, const S &format, Args &&...args)
+  template <typename... Args>
+  void all(const std::string &file, int line, const std::string &format, Args &&...args)
   {
-    _all(file, line, format, fmt::make_args_checked<Args...>(format, args...));
+    _all(file, line, format, fmt::make_format_args(args...));
   }
 
   [[noreturn]] void one(const std::string &, int, const std::string &);
-  template <typename S, typename... Args>
-  void one(const std::string &file, int line, const S &format, Args &&...args)
+  template <typename... Args>
+  void one(const std::string &file, int line, const std::string &format, Args &&...args)
   {
-    _one(file, line, format, fmt::make_args_checked<Args...>(format, args...));
+    _one(file, line, format, fmt::make_format_args(args...));
   }
 
   void warning(const std::string &, int, const std::string &);
-  template <typename S, typename... Args>
-  void warning(const std::string &file, int line, const S &format, Args &&...args)
+  template <typename... Args>
+  void warning(const std::string &file, int line, const std::string &format, Args &&...args)
   {
-    _warning(file, line, format, fmt::make_args_checked<Args...>(format, args...));
+    _warning(file, line, format, fmt::make_format_args(args...));
   }
 
   void message(const std::string &, int, const std::string &);
-  template <typename S, typename... Args>
-  void message(const std::string &file, int line, const S &format, Args &&...args)
+  template <typename... Args>
+  void message(const std::string &file, int line, const std::string &format, Args &&...args)
   {
-    _message(file, line, format, fmt::make_args_checked<Args...>(format, args...));
+    _message(file, line, format, fmt::make_format_args(args...));
   }
   [[noreturn]] void done(int = 0);    // 1 would be fully backwards compatible
 
diff --git a/src/utils.h b/src/utils.h
index a88244b694..279491e501 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -73,9 +73,9 @@ namespace utils {
    *  \param format format string of message to be printed
    *  \param args   arguments to format string */
 
-  template <typename S, typename... Args> void logmesg(LAMMPS *lmp, const S &format, Args &&...args)
+  template <typename... Args> void logmesg(LAMMPS *lmp, const std::string &format, Args &&...args)
   {
-    fmtargs_logmesg(lmp, format, fmt::make_args_checked<Args...>(format, args...));
+    fmtargs_logmesg(lmp, format, fmt::make_format_args(args...));
   }
 
   /*! \overload

From 7bce3a92e2c03e75812ab26264366675640c9881 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Aug 2022 22:00:13 -0400
Subject: [PATCH 140/443] correct test for overload with/without optional
 format arguments

---
 unittest/formats/test_file_operations.cpp | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp
index 48d043b824..b5fd6af7d5 100644
--- a/unittest/formats/test_file_operations.cpp
+++ b/unittest/formats/test_file_operations.cpp
@@ -245,16 +245,17 @@ TEST_F(FileOperationsTest, logmesg)
     command("log test_logmesg.log");
     utils::logmesg(lmp, "two\n");
     utils::logmesg(lmp, "three={}\n", 3);
-    utils::logmesg(lmp, "four {}\n");
+    utils::logmesg(lmp, "four {} {}\n", 4);
     utils::logmesg(lmp, "five\n", 5);
+    utils::logmesg(lmp, "six {}\n");
     command("log none");
     std::string out = END_CAPTURE_OUTPUT();
     memset(buf, 0, 64);
     FILE *fp = fopen("test_logmesg.log", "r");
     fread(buf, 1, 64, fp);
     fclose(fp);
-    ASSERT_THAT(out, StrEq("one\ntwo\nthree=3\nargument not found\nfive\n"));
-    ASSERT_THAT(buf, StrEq("two\nthree=3\nargument not found\nfive\n"));
+    ASSERT_THAT(out, StrEq("one\ntwo\nthree=3\nargument not found\nfive\nsix {}\n"));
+    ASSERT_THAT(buf, StrEq("two\nthree=3\nargument not found\nfive\nsix {}\n"));
     remove("test_logmesg.log");
 }
 

From 369e9636be6ee2985b87f44684b1969a4b29ac69 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Aug 2022 22:06:37 -0400
Subject: [PATCH 141/443] update {fmt} library to version 9.0.0

---
 src/fmt/args.h        |    8 +-
 src/fmt/chrono.h      |   87 +-
 src/fmt/color.h       |  213 ++--
 src/fmt/compile.h     |   85 +-
 src/fmt/core.h        |  812 ++++++-------
 src/fmt/format-inl.h  | 2534 +++++++++++++----------------------------
 src/fmt/format.h      | 1888 +++++++++++++++++++++++-------
 src/fmt/locale.h      |    2 -
 src/fmt/os.h          |  101 +-
 src/fmt/ostream.h     |  126 +-
 src/fmt/printf.h      |   31 +-
 src/fmt/ranges.h      |  496 +++-----
 src/fmt/std.h         |  176 +++
 src/fmt/xchar.h       |   58 +-
 src/fmtlib_format.cpp |  109 +-
 src/fmtlib_os.cpp     |   42 +-
 16 files changed, 3452 insertions(+), 3316 deletions(-)
 delete mode 100644 src/fmt/locale.h
 create mode 100644 src/fmt/std.h

diff --git a/src/fmt/args.h b/src/fmt/args.h
index 9a8e4ed2ce..a3966d1407 100644
--- a/src/fmt/args.h
+++ b/src/fmt/args.h
@@ -95,10 +95,10 @@ class dynamic_format_arg_store
   };
 
   template <typename T>
-  using stored_type = conditional_t<detail::is_string<T>::value &&
-                                        !has_formatter<T, Context>::value &&
-                                        !detail::is_reference_wrapper<T>::value,
-                                    std::basic_string<char_type>, T>;
+  using stored_type = conditional_t<
+      std::is_convertible<T, std::basic_string<char_type>>::value &&
+          !detail::is_reference_wrapper<T>::value,
+      std::basic_string<char_type>, T>;
 
   // Storage of basic_format_arg must be contiguous.
   std::vector<basic_format_arg<Context>> data_;
diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h
index 908999ab5f..c3c52bf592 100644
--- a/src/fmt/chrono.h
+++ b/src/fmt/chrono.h
@@ -10,6 +10,8 @@
 
 #include <algorithm>
 #include <chrono>
+#include <cmath>    // std::isfinite
+#include <cstring>  // std::memcpy
 #include <ctime>
 #include <iterator>
 #include <locale>
@@ -321,14 +323,13 @@ constexpr const size_t codecvt_result<CodeUnit>::max_size;
 template <typename CodeUnit>
 void write_codecvt(codecvt_result<CodeUnit>& out, string_view in_buf,
                    const std::locale& loc) {
-  using codecvt = std::codecvt<CodeUnit, char, std::mbstate_t>;
 #if FMT_CLANG_VERSION
 #  pragma clang diagnostic push
 #  pragma clang diagnostic ignored "-Wdeprecated"
-  auto& f = std::use_facet<codecvt>(loc);
+  auto& f = std::use_facet<std::codecvt<CodeUnit, char, std::mbstate_t>>(loc);
 #  pragma clang diagnostic pop
 #else
-  auto& f = std::use_facet<codecvt>(loc);
+  auto& f = std::use_facet<std::codecvt<CodeUnit, char, std::mbstate_t>>(loc);
 #endif
   auto mb = std::mbstate_t();
   const char* from_next = nullptr;
@@ -344,7 +345,7 @@ auto write_encoded_tm_str(OutputIt out, string_view in, const std::locale& loc)
   if (detail::is_utf8() && loc != get_classic_locale()) {
     // char16_t and char32_t codecvts are broken in MSVC (linkage errors) and
     // gcc-4.
-#if FMT_MSC_VER != 0 || \
+#if FMT_MSC_VERSION != 0 || \
     (defined(__GLIBCXX__) && !defined(_GLIBCXX_USE_DUAL_ABI))
     // The _GLIBCXX_USE_DUAL_ABI macro is always defined in libstdc++ from gcc-5
     // and newer.
@@ -468,7 +469,7 @@ inline std::tm localtime(std::time_t time) {
 
     bool fallback(int res) { return res == 0; }
 
-#if !FMT_MSC_VER
+#if !FMT_MSC_VERSION
     bool fallback(detail::null<>) {
       using namespace fmt::detail;
       std::tm* tm = std::localtime(&time_);
@@ -514,7 +515,7 @@ inline std::tm gmtime(std::time_t time) {
 
     bool fallback(int res) { return res == 0; }
 
-#if !FMT_MSC_VER
+#if !FMT_MSC_VERSION
     bool fallback(detail::null<>) {
       std::tm* tm = std::gmtime(&time_);
       if (tm) tm_ = *tm;
@@ -558,7 +559,15 @@ inline void write_digit2_separated(char* buf, unsigned a, unsigned b,
   auto usep = static_cast<unsigned long long>(sep);
   // Add ASCII '0' to each digit byte and insert separators.
   digits |= 0x3030003030003030 | (usep << 16) | (usep << 40);
-  memcpy(buf, &digits, 8);
+
+  constexpr const size_t len = 8;
+  if (const_check(is_big_endian())) {
+    char tmp[len];
+    std::memcpy(tmp, &digits, len);
+    std::reverse_copy(tmp, tmp + len, buf);
+  } else {
+    std::memcpy(buf, &digits, len);
+  }
 }
 
 template <typename Period> FMT_CONSTEXPR inline const char* get_units() {
@@ -1206,7 +1215,7 @@ template <typename OutputIt, typename Char> class tm_writer {
     char buf[10];
     size_t offset = 0;
     if (year >= 0 && year < 10000) {
-      copy2(buf, digits2(to_unsigned(year / 100)));
+      copy2(buf, digits2(static_cast<size_t>(year / 100)));
     } else {
       offset = 4;
       write_year_extended(year);
@@ -1379,15 +1388,6 @@ struct chrono_format_checker : null_chrono_spec_handler<chrono_format_checker> {
   FMT_CONSTEXPR void on_duration_unit() {}
 };
 
-template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
-inline bool isnan(T) {
-  return false;
-}
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
-inline bool isnan(T value) {
-  return std::isnan(value);
-}
-
 template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
 inline bool isfinite(T) {
   return true;
@@ -1462,14 +1462,22 @@ inline std::chrono::duration<Rep, std::milli> get_milliseconds(
 #endif
 }
 
-// Returns the number of fractional digits in the range [0, 18] according to the
+// Counts the number of fractional digits in the range [0, 18] according to the
 // C++20 spec. If more than 18 fractional digits are required then returns 6 for
 // microseconds precision.
-constexpr int count_fractional_digits(long long num, long long den, int n = 0) {
-  return num % den == 0
-             ? n
-             : (n > 18 ? 6 : count_fractional_digits(num * 10, den, n + 1));
-}
+template <long long Num, long long Den, int N = 0,
+          bool Enabled = (N < 19) && (Num <= max_value<long long>() / 10)>
+struct count_fractional_digits {
+  static constexpr int value =
+      Num % Den == 0 ? N : count_fractional_digits<Num * 10, Den, N + 1>::value;
+};
+
+// Base case that doesn't instantiate any more templates
+// in order to avoid overflow.
+template <long long Num, long long Den, int N>
+struct count_fractional_digits<Num, Den, N, false> {
+  static constexpr int value = (Num % Den == 0) ? N : 6;
+};
 
 constexpr long long pow10(std::uint32_t n) {
   return n == 0 ? 1 : 10 * pow10(n - 1);
@@ -1655,9 +1663,11 @@ struct chrono_formatter {
     out = format_decimal<char_type>(out, n, num_digits).end;
   }
 
-  template <class Duration> void write_fractional_seconds(Duration d) {
+  template <typename Duration> void write_fractional_seconds(Duration d) {
+    FMT_ASSERT(!std::is_floating_point<typename Duration::rep>::value, "");
     constexpr auto num_fractional_digits =
-        count_fractional_digits(Duration::period::num, Duration::period::den);
+        count_fractional_digits<Duration::period::num,
+                                Duration::period::den>::value;
 
     using subsecond_precision = std::chrono::duration<
         typename std::common_type<typename Duration::rep,
@@ -1666,12 +1676,9 @@ struct chrono_formatter {
     if (std::ratio_less<typename subsecond_precision::period,
                         std::chrono::seconds::period>::value) {
       *out++ = '.';
-      // Don't convert long double to integer seconds to avoid overflow.
-      using sec = conditional_t<
-          std::is_same<typename Duration::rep, long double>::value,
-          std::chrono::duration<long double>, std::chrono::seconds>;
-      auto fractional = detail::abs(d) - std::chrono::duration_cast<sec>(d);
-      const auto subseconds =
+      auto fractional =
+          detail::abs(d) - std::chrono::duration_cast<std::chrono::seconds>(d);
+      auto subseconds =
           std::chrono::treat_as_floating_point<
               typename subsecond_precision::rep>::value
               ? fractional.count()
@@ -1762,8 +1769,22 @@ struct chrono_formatter {
     if (handle_nan_inf()) return;
 
     if (ns == numeric_system::standard) {
-      write(second(), 2);
-      write_fractional_seconds(std::chrono::duration<rep, Period>{val});
+      if (std::is_floating_point<rep>::value) {
+        constexpr auto num_fractional_digits =
+            count_fractional_digits<Period::num, Period::den>::value;
+        auto buf = memory_buffer();
+        format_to(std::back_inserter(buf), runtime("{:.{}f}"),
+                  std::fmod(val * static_cast<rep>(Period::num) /
+                                static_cast<rep>(Period::den),
+                            60),
+                  num_fractional_digits);
+        if (negative) *out++ = '-';
+        if (buf.size() < 2 || buf[1] == '.') *out++ = '0';
+        out = std::copy(buf.begin(), buf.end(), out);
+      } else {
+        write(second(), 2);
+        write_fractional_seconds(std::chrono::duration<rep, Period>(val));
+      }
       return;
     }
     auto time = tm();
diff --git a/src/fmt/color.h b/src/fmt/color.h
index dfbe482938..e6212d249e 100644
--- a/src/fmt/color.h
+++ b/src/fmt/color.h
@@ -10,13 +10,6 @@
 
 #include "format.h"
 
-// __declspec(deprecated) is broken in some MSVC versions.
-#if FMT_MSC_VER
-#  define FMT_DEPRECATED_NONMSVC
-#else
-#  define FMT_DEPRECATED_NONMSVC FMT_DEPRECATED
-#endif
-
 FMT_BEGIN_NAMESPACE
 FMT_MODULE_EXPORT_BEGIN
 
@@ -214,17 +207,16 @@ FMT_BEGIN_DETAIL_NAMESPACE
 
 // color is a struct of either a rgb color or a terminal color.
 struct color_type {
-  FMT_CONSTEXPR color_type() FMT_NOEXCEPT : is_rgb(), value{} {}
-  FMT_CONSTEXPR color_type(color rgb_color) FMT_NOEXCEPT : is_rgb(true),
-                                                           value{} {
+  FMT_CONSTEXPR color_type() noexcept : is_rgb(), value{} {}
+  FMT_CONSTEXPR color_type(color rgb_color) noexcept : is_rgb(true), value{} {
     value.rgb_color = static_cast<uint32_t>(rgb_color);
   }
-  FMT_CONSTEXPR color_type(rgb rgb_color) FMT_NOEXCEPT : is_rgb(true), value{} {
+  FMT_CONSTEXPR color_type(rgb rgb_color) noexcept : is_rgb(true), value{} {
     value.rgb_color = (static_cast<uint32_t>(rgb_color.r) << 16) |
                       (static_cast<uint32_t>(rgb_color.g) << 8) | rgb_color.b;
   }
-  FMT_CONSTEXPR color_type(terminal_color term_color) FMT_NOEXCEPT : is_rgb(),
-                                                                     value{} {
+  FMT_CONSTEXPR color_type(terminal_color term_color) noexcept
+      : is_rgb(), value{} {
     value.term_color = static_cast<uint8_t>(term_color);
   }
   bool is_rgb;
@@ -239,10 +231,8 @@ FMT_END_DETAIL_NAMESPACE
 /** A text style consisting of foreground and background colors and emphasis. */
 class text_style {
  public:
-  FMT_CONSTEXPR text_style(emphasis em = emphasis()) FMT_NOEXCEPT
-      : set_foreground_color(),
-        set_background_color(),
-        ems(em) {}
+  FMT_CONSTEXPR text_style(emphasis em = emphasis()) noexcept
+      : set_foreground_color(), set_background_color(), ems(em) {}
 
   FMT_CONSTEXPR text_style& operator|=(const text_style& rhs) {
     if (!set_foreground_color) {
@@ -273,44 +263,32 @@ class text_style {
     return lhs |= rhs;
   }
 
-  FMT_DEPRECATED_NONMSVC FMT_CONSTEXPR text_style& operator&=(
-      const text_style& rhs) {
-    return and_assign(rhs);
-  }
-
-  FMT_DEPRECATED_NONMSVC friend FMT_CONSTEXPR text_style
-  operator&(text_style lhs, const text_style& rhs) {
-    return lhs.and_assign(rhs);
-  }
-
-  FMT_CONSTEXPR bool has_foreground() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR bool has_foreground() const noexcept {
     return set_foreground_color;
   }
-  FMT_CONSTEXPR bool has_background() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR bool has_background() const noexcept {
     return set_background_color;
   }
-  FMT_CONSTEXPR bool has_emphasis() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR bool has_emphasis() const noexcept {
     return static_cast<uint8_t>(ems) != 0;
   }
-  FMT_CONSTEXPR detail::color_type get_foreground() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR detail::color_type get_foreground() const noexcept {
     FMT_ASSERT(has_foreground(), "no foreground specified for this style");
     return foreground_color;
   }
-  FMT_CONSTEXPR detail::color_type get_background() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR detail::color_type get_background() const noexcept {
     FMT_ASSERT(has_background(), "no background specified for this style");
     return background_color;
   }
-  FMT_CONSTEXPR emphasis get_emphasis() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR emphasis get_emphasis() const noexcept {
     FMT_ASSERT(has_emphasis(), "no emphasis specified for this style");
     return ems;
   }
 
  private:
   FMT_CONSTEXPR text_style(bool is_foreground,
-                           detail::color_type text_color) FMT_NOEXCEPT
-      : set_foreground_color(),
-        set_background_color(),
-        ems() {
+                           detail::color_type text_color) noexcept
+      : set_foreground_color(), set_background_color(), ems() {
     if (is_foreground) {
       foreground_color = text_color;
       set_foreground_color = true;
@@ -320,36 +298,9 @@ class text_style {
     }
   }
 
-  // DEPRECATED!
-  FMT_CONSTEXPR text_style& and_assign(const text_style& rhs) {
-    if (!set_foreground_color) {
-      set_foreground_color = rhs.set_foreground_color;
-      foreground_color = rhs.foreground_color;
-    } else if (rhs.set_foreground_color) {
-      if (!foreground_color.is_rgb || !rhs.foreground_color.is_rgb)
-        FMT_THROW(format_error("can't AND a terminal color"));
-      foreground_color.value.rgb_color &= rhs.foreground_color.value.rgb_color;
-    }
+  friend FMT_CONSTEXPR text_style fg(detail::color_type foreground) noexcept;
 
-    if (!set_background_color) {
-      set_background_color = rhs.set_background_color;
-      background_color = rhs.background_color;
-    } else if (rhs.set_background_color) {
-      if (!background_color.is_rgb || !rhs.background_color.is_rgb)
-        FMT_THROW(format_error("can't AND a terminal color"));
-      background_color.value.rgb_color &= rhs.background_color.value.rgb_color;
-    }
-
-    ems = static_cast<emphasis>(static_cast<uint8_t>(ems) &
-                                static_cast<uint8_t>(rhs.ems));
-    return *this;
-  }
-
-  friend FMT_CONSTEXPR_DECL text_style fg(detail::color_type foreground)
-      FMT_NOEXCEPT;
-
-  friend FMT_CONSTEXPR_DECL text_style bg(detail::color_type background)
-      FMT_NOEXCEPT;
+  friend FMT_CONSTEXPR text_style bg(detail::color_type background) noexcept;
 
   detail::color_type foreground_color;
   detail::color_type background_color;
@@ -359,17 +310,16 @@ class text_style {
 };
 
 /** Creates a text style from the foreground (text) color. */
-FMT_CONSTEXPR inline text_style fg(detail::color_type foreground) FMT_NOEXCEPT {
+FMT_CONSTEXPR inline text_style fg(detail::color_type foreground) noexcept {
   return text_style(true, foreground);
 }
 
 /** Creates a text style from the background color. */
-FMT_CONSTEXPR inline text_style bg(detail::color_type background) FMT_NOEXCEPT {
+FMT_CONSTEXPR inline text_style bg(detail::color_type background) noexcept {
   return text_style(false, background);
 }
 
-FMT_CONSTEXPR inline text_style operator|(emphasis lhs,
-                                          emphasis rhs) FMT_NOEXCEPT {
+FMT_CONSTEXPR inline text_style operator|(emphasis lhs, emphasis rhs) noexcept {
   return text_style(lhs) | rhs;
 }
 
@@ -377,7 +327,7 @@ FMT_BEGIN_DETAIL_NAMESPACE
 
 template <typename Char> struct ansi_color_escape {
   FMT_CONSTEXPR ansi_color_escape(detail::color_type text_color,
-                                  const char* esc) FMT_NOEXCEPT {
+                                  const char* esc) noexcept {
     // If we have a terminal color, we need to output another escape code
     // sequence.
     if (!text_color.is_rgb) {
@@ -412,7 +362,7 @@ template <typename Char> struct ansi_color_escape {
     to_esc(color.b, buffer + 15, 'm');
     buffer[19] = static_cast<Char>(0);
   }
-  FMT_CONSTEXPR ansi_color_escape(emphasis em) FMT_NOEXCEPT {
+  FMT_CONSTEXPR ansi_color_escape(emphasis em) noexcept {
     uint8_t em_codes[num_emphases] = {};
     if (has_emphasis(em, emphasis::bold)) em_codes[0] = 1;
     if (has_emphasis(em, emphasis::faint)) em_codes[1] = 2;
@@ -433,10 +383,10 @@ template <typename Char> struct ansi_color_escape {
     }
     buffer[index++] = static_cast<Char>(0);
   }
-  FMT_CONSTEXPR operator const Char*() const FMT_NOEXCEPT { return buffer; }
+  FMT_CONSTEXPR operator const Char*() const noexcept { return buffer; }
 
-  FMT_CONSTEXPR const Char* begin() const FMT_NOEXCEPT { return buffer; }
-  FMT_CONSTEXPR_CHAR_TRAITS const Char* end() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR const Char* begin() const noexcept { return buffer; }
+  FMT_CONSTEXPR_CHAR_TRAITS const Char* end() const noexcept {
     return buffer + std::char_traits<Char>::length(buffer);
   }
 
@@ -445,59 +395,64 @@ template <typename Char> struct ansi_color_escape {
   Char buffer[7u + 3u * num_emphases + 1u];
 
   static FMT_CONSTEXPR void to_esc(uint8_t c, Char* out,
-                                   char delimiter) FMT_NOEXCEPT {
+                                   char delimiter) noexcept {
     out[0] = static_cast<Char>('0' + c / 100);
     out[1] = static_cast<Char>('0' + c / 10 % 10);
     out[2] = static_cast<Char>('0' + c % 10);
     out[3] = static_cast<Char>(delimiter);
   }
-  static FMT_CONSTEXPR bool has_emphasis(emphasis em,
-                                         emphasis mask) FMT_NOEXCEPT {
+  static FMT_CONSTEXPR bool has_emphasis(emphasis em, emphasis mask) noexcept {
     return static_cast<uint8_t>(em) & static_cast<uint8_t>(mask);
   }
 };
 
 template <typename Char>
 FMT_CONSTEXPR ansi_color_escape<Char> make_foreground_color(
-    detail::color_type foreground) FMT_NOEXCEPT {
+    detail::color_type foreground) noexcept {
   return ansi_color_escape<Char>(foreground, "\x1b[38;2;");
 }
 
 template <typename Char>
 FMT_CONSTEXPR ansi_color_escape<Char> make_background_color(
-    detail::color_type background) FMT_NOEXCEPT {
+    detail::color_type background) noexcept {
   return ansi_color_escape<Char>(background, "\x1b[48;2;");
 }
 
 template <typename Char>
-FMT_CONSTEXPR ansi_color_escape<Char> make_emphasis(emphasis em) FMT_NOEXCEPT {
+FMT_CONSTEXPR ansi_color_escape<Char> make_emphasis(emphasis em) noexcept {
   return ansi_color_escape<Char>(em);
 }
 
-template <typename Char>
-inline void fputs(const Char* chars, FILE* stream) FMT_NOEXCEPT {
-  std::fputs(chars, stream);
+template <typename Char> inline void fputs(const Char* chars, FILE* stream) {
+  int result = std::fputs(chars, stream);
+  if (result < 0)
+    FMT_THROW(system_error(errno, FMT_STRING("cannot write to file")));
 }
 
-template <>
-inline void fputs<wchar_t>(const wchar_t* chars, FILE* stream) FMT_NOEXCEPT {
-  std::fputws(chars, stream);
+template <> inline void fputs<wchar_t>(const wchar_t* chars, FILE* stream) {
+  int result = std::fputws(chars, stream);
+  if (result < 0)
+    FMT_THROW(system_error(errno, FMT_STRING("cannot write to file")));
 }
 
-template <typename Char> inline void reset_color(FILE* stream) FMT_NOEXCEPT {
+template <typename Char> inline void reset_color(FILE* stream) {
   fputs("\x1b[0m", stream);
 }
 
-template <> inline void reset_color<wchar_t>(FILE* stream) FMT_NOEXCEPT {
+template <> inline void reset_color<wchar_t>(FILE* stream) {
   fputs(L"\x1b[0m", stream);
 }
 
-template <typename Char>
-inline void reset_color(buffer<Char>& buffer) FMT_NOEXCEPT {
+template <typename Char> inline void reset_color(buffer<Char>& buffer) {
   auto reset_color = string_view("\x1b[0m");
   buffer.append(reset_color.begin(), reset_color.end());
 }
 
+template <typename T> struct styled_arg {
+  const T& value;
+  text_style style;
+};
+
 template <typename Char>
 void vformat_to(buffer<Char>& buf, const text_style& ts,
                 basic_string_view<Char> format_str,
@@ -528,9 +483,13 @@ template <typename S, typename Char = char_t<S>>
 void vprint(std::FILE* f, const text_style& ts, const S& format,
             basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   basic_memory_buffer<Char> buf;
-  detail::vformat_to(buf, ts, to_string_view(format), args);
-  buf.push_back(Char(0));
-  detail::fputs(buf.data(), f);
+  detail::vformat_to(buf, ts, detail::to_string_view(format), args);
+  if (detail::is_utf8()) {
+    detail::print(f, basic_string_view<Char>(buf.begin(), buf.size()));
+  } else {
+    buf.push_back(Char(0));
+    detail::fputs(buf.data(), f);
+  }
 }
 
 /**
@@ -549,7 +508,7 @@ template <typename S, typename... Args,
 void print(std::FILE* f, const text_style& ts, const S& format_str,
            const Args&... args) {
   vprint(f, ts, format_str,
-         fmt::make_args_checked<Args...>(format_str, args...));
+         fmt::make_format_args<buffer_context<char_t<S>>>(args...));
 }
 
 /**
@@ -574,7 +533,7 @@ inline std::basic_string<Char> vformat(
     const text_style& ts, const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   basic_memory_buffer<Char> buf;
-  detail::vformat_to(buf, ts, to_string_view(format_str), args);
+  detail::vformat_to(buf, ts, detail::to_string_view(format_str), args);
   return fmt::to_string(buf);
 }
 
@@ -593,8 +552,8 @@ inline std::basic_string<Char> vformat(
 template <typename S, typename... Args, typename Char = char_t<S>>
 inline std::basic_string<Char> format(const text_style& ts, const S& format_str,
                                       const Args&... args) {
-  return fmt::vformat(ts, to_string_view(format_str),
-                      fmt::make_args_checked<Args...>(format_str, args...));
+  return fmt::vformat(ts, detail::to_string_view(format_str),
+                      fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 /**
@@ -628,8 +587,62 @@ template <typename OutputIt, typename S, typename... Args,
 inline auto format_to(OutputIt out, const text_style& ts, const S& format_str,
                       Args&&... args) ->
     typename std::enable_if<enable, OutputIt>::type {
-  return vformat_to(out, ts, to_string_view(format_str),
-                    fmt::make_args_checked<Args...>(format_str, args...));
+  return vformat_to(out, ts, detail::to_string_view(format_str),
+                    fmt::make_format_args<buffer_context<char_t<S>>>(args...));
+}
+
+template <typename T, typename Char>
+struct formatter<detail::styled_arg<T>, Char> : formatter<T, Char> {
+  template <typename FormatContext>
+  auto format(const detail::styled_arg<T>& arg, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    const auto& ts = arg.style;
+    const auto& value = arg.value;
+    auto out = ctx.out();
+
+    bool has_style = false;
+    if (ts.has_emphasis()) {
+      has_style = true;
+      auto emphasis = detail::make_emphasis<Char>(ts.get_emphasis());
+      out = std::copy(emphasis.begin(), emphasis.end(), out);
+    }
+    if (ts.has_foreground()) {
+      has_style = true;
+      auto foreground =
+          detail::make_foreground_color<Char>(ts.get_foreground());
+      out = std::copy(foreground.begin(), foreground.end(), out);
+    }
+    if (ts.has_background()) {
+      has_style = true;
+      auto background =
+          detail::make_background_color<Char>(ts.get_background());
+      out = std::copy(background.begin(), background.end(), out);
+    }
+    out = formatter<T, Char>::format(value, ctx);
+    if (has_style) {
+      auto reset_color = string_view("\x1b[0m");
+      out = std::copy(reset_color.begin(), reset_color.end(), out);
+    }
+    return out;
+  }
+};
+
+/**
+  \rst
+  Returns an argument that will be formatted using ANSI escape sequences,
+  to be used in a formatting function.
+
+  **Example**::
+
+    fmt::print("Elapsed time: {s:.2f} seconds",
+               fmt::styled(1.23, fmt::fg(fmt::color::green) |
+                                 fmt::bg(fmt::color::blue)));
+  \endrst
+ */
+template <typename T>
+FMT_CONSTEXPR auto styled(const T& value, text_style ts)
+    -> detail::styled_arg<remove_cvref_t<T>> {
+  return detail::styled_arg<remove_cvref_t<T>>{value, ts};
 }
 
 FMT_MODULE_EXPORT_END
diff --git a/src/fmt/compile.h b/src/fmt/compile.h
index 1dba3ddb52..c09dd6f2a1 100644
--- a/src/fmt/compile.h
+++ b/src/fmt/compile.h
@@ -13,45 +13,6 @@
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
-// An output iterator that counts the number of objects written to it and
-// discards them.
-class counting_iterator {
- private:
-  size_t count_;
-
- public:
-  using iterator_category = std::output_iterator_tag;
-  using difference_type = std::ptrdiff_t;
-  using pointer = void;
-  using reference = void;
-  using _Unchecked_type = counting_iterator;  // Mark iterator as checked.
-
-  struct value_type {
-    template <typename T> void operator=(const T&) {}
-  };
-
-  counting_iterator() : count_(0) {}
-
-  size_t count() const { return count_; }
-
-  counting_iterator& operator++() {
-    ++count_;
-    return *this;
-  }
-  counting_iterator operator++(int) {
-    auto it = *this;
-    ++*this;
-    return it;
-  }
-
-  friend counting_iterator operator+(counting_iterator it, difference_type n) {
-    it.count_ += static_cast<size_t>(n);
-    return it;
-  }
-
-  value_type operator*() const { return {}; }
-};
-
 template <typename Char, typename InputIt>
 inline counting_iterator copy_str(InputIt begin, InputIt end,
                                   counting_iterator it) {
@@ -75,8 +36,7 @@ template <typename OutputIt> class truncating_iterator_base {
   using difference_type = std::ptrdiff_t;
   using pointer = void;
   using reference = void;
-  using _Unchecked_type =
-      truncating_iterator_base;  // Mark iterator as checked.
+  FMT_UNCHECKED_ITERATOR(truncating_iterator_base);
 
   OutputIt base() const { return out_; }
   size_t count() const { return count_; }
@@ -163,12 +123,12 @@ struct is_compiled_string : std::is_base_of<compiled_string, S> {};
 #  define FMT_COMPILE(s) FMT_STRING(s)
 #endif
 
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename Char, size_t N,
           fmt::detail_exported::fixed_string<Char, N> Str>
 struct udl_compiled_string : compiled_string {
   using char_type = Char;
-  constexpr operator basic_string_view<char_type>() const {
+  explicit constexpr operator basic_string_view<char_type>() const {
     return {Str.data, N - 1};
   }
 };
@@ -377,7 +337,8 @@ template <typename T, typename Char>
 constexpr parse_specs_result<T, Char> parse_specs(basic_string_view<Char> str,
                                                   size_t pos, int next_arg_id) {
   str.remove_prefix(pos);
-  auto ctx = basic_format_parse_context<Char>(str, {}, next_arg_id);
+  auto ctx = compile_parse_context<Char>(str, max_value<int>(), nullptr, {},
+                                         next_arg_id);
   auto f = formatter<T, Char>();
   auto end = f.parse(ctx);
   return {f, pos + fmt::detail::to_unsigned(end - str.data()) + 1,
@@ -573,10 +534,11 @@ FMT_INLINE std::basic_string<typename S::char_type> format(const S&,
   constexpr auto compiled = detail::compile<Args...>(S());
   if constexpr (std::is_same<remove_cvref_t<decltype(compiled)>,
                              detail::unknown_format>()) {
-    return format(static_cast<basic_string_view<typename S::char_type>>(S()),
-                  std::forward<Args>(args)...);
+    return fmt::format(
+        static_cast<basic_string_view<typename S::char_type>>(S()),
+        std::forward<Args>(args)...);
   } else {
-    return format(compiled, std::forward<Args>(args)...);
+    return fmt::format(compiled, std::forward<Args>(args)...);
   }
 }
 
@@ -586,11 +548,11 @@ FMT_CONSTEXPR OutputIt format_to(OutputIt out, const S&, Args&&... args) {
   constexpr auto compiled = detail::compile<Args...>(S());
   if constexpr (std::is_same<remove_cvref_t<decltype(compiled)>,
                              detail::unknown_format>()) {
-    return format_to(out,
-                     static_cast<basic_string_view<typename S::char_type>>(S()),
-                     std::forward<Args>(args)...);
+    return fmt::format_to(
+        out, static_cast<basic_string_view<typename S::char_type>>(S()),
+        std::forward<Args>(args)...);
   } else {
-    return format_to(out, compiled, std::forward<Args>(args)...);
+    return fmt::format_to(out, compiled, std::forward<Args>(args)...);
   }
 }
 #endif
@@ -599,22 +561,23 @@ template <typename OutputIt, typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
 format_to_n_result<OutputIt> format_to_n(OutputIt out, size_t n,
                                          const S& format_str, Args&&... args) {
-  auto it = format_to(detail::truncating_iterator<OutputIt>(out, n), format_str,
-                      std::forward<Args>(args)...);
+  auto it = fmt::format_to(detail::truncating_iterator<OutputIt>(out, n),
+                           format_str, std::forward<Args>(args)...);
   return {it.base(), it.count()};
 }
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
 size_t formatted_size(const S& format_str, const Args&... args) {
-  return format_to(detail::counting_iterator(), format_str, args...).count();
+  return fmt::format_to(detail::counting_iterator(), format_str, args...)
+      .count();
 }
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
 void print(std::FILE* f, const S& format_str, const Args&... args) {
   memory_buffer buffer;
-  format_to(std::back_inserter(buffer), format_str, args...);
+  fmt::format_to(std::back_inserter(buffer), format_str, args...);
   detail::print(f, {buffer.data(), buffer.size()});
 }
 
@@ -624,14 +587,12 @@ void print(const S& format_str, const Args&... args) {
   print(stdout, format_str, args...);
 }
 
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 inline namespace literals {
-template <detail_exported::fixed_string Str>
-constexpr detail::udl_compiled_string<
-    remove_cvref_t<decltype(Str.data[0])>,
-    sizeof(Str.data) / sizeof(decltype(Str.data[0])), Str>
-operator""_cf() {
-  return {};
+template <detail_exported::fixed_string Str> constexpr auto operator""_cf() {
+  using char_t = remove_cvref_t<decltype(Str.data[0])>;
+  return detail::udl_compiled_string<char_t, sizeof(Str.data) / sizeof(char_t),
+                                     Str>();
 }
 }  // namespace literals
 #endif
diff --git a/src/fmt/core.h b/src/fmt/core.h
index 2fafa777ba..2591bb16fa 100644
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@@ -10,14 +10,14 @@
 
 #include <cstddef>  // std::byte
 #include <cstdio>   // std::FILE
-#include <cstring>
+#include <cstring>  // std::strlen
 #include <iterator>
 #include <limits>
 #include <string>
 #include <type_traits>
 
 // The fmt library version in the form major * 10000 + minor * 100 + patch.
-#define FMT_VERSION 80101
+#define FMT_VERSION 90000
 
 #if defined(__clang__) && !defined(__ibmxl__)
 #  define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__)
@@ -49,29 +49,29 @@
 #  define FMT_ICC_VERSION 0
 #endif
 
-#ifdef __NVCC__
-#  define FMT_NVCC __NVCC__
-#else
-#  define FMT_NVCC 0
-#endif
-
 #ifdef _MSC_VER
-#  define FMT_MSC_VER _MSC_VER
+#  define FMT_MSC_VERSION _MSC_VER
 #  define FMT_MSC_WARNING(...) __pragma(warning(__VA_ARGS__))
 #else
-#  define FMT_MSC_VER 0
+#  define FMT_MSC_VERSION 0
 #  define FMT_MSC_WARNING(...)
 #endif
 
+#ifdef _MSVC_LANG
+#  define FMT_CPLUSPLUS _MSVC_LANG
+#else
+#  define FMT_CPLUSPLUS __cplusplus
+#endif
+
 #ifdef __has_feature
 #  define FMT_HAS_FEATURE(x) __has_feature(x)
 #else
 #  define FMT_HAS_FEATURE(x) 0
 #endif
 
-#if defined(__has_include) &&                             \
-    (!defined(__INTELLISENSE__) || FMT_MSC_VER > 1900) && \
-    (!FMT_ICC_VERSION || FMT_ICC_VERSION >= 1600)
+#if (defined(__has_include) || FMT_ICC_VERSION >= 1600 || \
+     FMT_MSC_VERSION > 1900) &&                           \
+    !defined(__INTELLISENSE__)
 #  define FMT_HAS_INCLUDE(x) __has_include(x)
 #else
 #  define FMT_HAS_INCLUDE(x) 0
@@ -83,12 +83,6 @@
 #  define FMT_HAS_CPP_ATTRIBUTE(x) 0
 #endif
 
-#ifdef _MSVC_LANG
-#  define FMT_CPLUSPLUS _MSVC_LANG
-#else
-#  define FMT_CPLUSPLUS __cplusplus
-#endif
-
 #define FMT_HAS_CPP14_ATTRIBUTE(attribute) \
   (FMT_CPLUSPLUS >= 201402L && FMT_HAS_CPP_ATTRIBUTE(attribute))
 
@@ -98,37 +92,38 @@
 // Check if relaxed C++14 constexpr is supported.
 // GCC doesn't allow throw in constexpr until version 6 (bug 67371).
 #ifndef FMT_USE_CONSTEXPR
-#  define FMT_USE_CONSTEXPR                                           \
-    (FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VER >= 1912 || \
-     (FMT_GCC_VERSION >= 600 && __cplusplus >= 201402L)) &&           \
-        !FMT_NVCC && !FMT_ICC_VERSION
+#  if (FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VERSION >= 1912 || \
+       (FMT_GCC_VERSION >= 600 && FMT_CPLUSPLUS >= 201402L)) &&             \
+      !FMT_ICC_VERSION && !defined(__NVCC__)
+#    define FMT_USE_CONSTEXPR 1
+#  else
+#    define FMT_USE_CONSTEXPR 0
+#  endif
 #endif
 #if FMT_USE_CONSTEXPR
 #  define FMT_CONSTEXPR constexpr
-#  define FMT_CONSTEXPR_DECL constexpr
 #else
 #  define FMT_CONSTEXPR
-#  define FMT_CONSTEXPR_DECL
 #endif
 
-#if ((__cplusplus >= 202002L) &&                              \
+#if ((FMT_CPLUSPLUS >= 202002L) &&                            \
      (!defined(_GLIBCXX_RELEASE) || _GLIBCXX_RELEASE > 9)) || \
-    (__cplusplus >= 201709L && FMT_GCC_VERSION >= 1002)
+    (FMT_CPLUSPLUS >= 201709L && FMT_GCC_VERSION >= 1002)
 #  define FMT_CONSTEXPR20 constexpr
 #else
 #  define FMT_CONSTEXPR20
 #endif
 
-// Check if constexpr std::char_traits<>::compare,length is supported.
+// Check if constexpr std::char_traits<>::{compare,length} are supported.
 #if defined(__GLIBCXX__)
-#  if __cplusplus >= 201703L && defined(_GLIBCXX_RELEASE) && \
+#  if FMT_CPLUSPLUS >= 201703L && defined(_GLIBCXX_RELEASE) && \
       _GLIBCXX_RELEASE >= 7  // GCC 7+ libstdc++ has _GLIBCXX_RELEASE.
 #    define FMT_CONSTEXPR_CHAR_TRAITS constexpr
 #  endif
-#elif defined(_LIBCPP_VERSION) && __cplusplus >= 201703L && \
+#elif defined(_LIBCPP_VERSION) && FMT_CPLUSPLUS >= 201703L && \
     _LIBCPP_VERSION >= 4000
 #  define FMT_CONSTEXPR_CHAR_TRAITS constexpr
-#elif FMT_MSC_VER >= 1914 && _MSVC_LANG >= 201703L
+#elif FMT_MSC_VERSION >= 1914 && FMT_CPLUSPLUS >= 201703L
 #  define FMT_CONSTEXPR_CHAR_TRAITS constexpr
 #endif
 #ifndef FMT_CONSTEXPR_CHAR_TRAITS
@@ -138,57 +133,43 @@
 // Check if exceptions are disabled.
 #ifndef FMT_EXCEPTIONS
 #  if (defined(__GNUC__) && !defined(__EXCEPTIONS)) || \
-      FMT_MSC_VER && !_HAS_EXCEPTIONS
+      (FMT_MSC_VERSION && !_HAS_EXCEPTIONS)
 #    define FMT_EXCEPTIONS 0
 #  else
 #    define FMT_EXCEPTIONS 1
 #  endif
 #endif
 
-// Define FMT_USE_NOEXCEPT to make fmt use noexcept (C++11 feature).
-#ifndef FMT_USE_NOEXCEPT
-#  define FMT_USE_NOEXCEPT 0
-#endif
-
-#if FMT_USE_NOEXCEPT || FMT_HAS_FEATURE(cxx_noexcept) || \
-    FMT_GCC_VERSION >= 408 || FMT_MSC_VER >= 1900
-#  define FMT_DETECTED_NOEXCEPT noexcept
-#  define FMT_HAS_CXX11_NOEXCEPT 1
-#else
-#  define FMT_DETECTED_NOEXCEPT throw()
-#  define FMT_HAS_CXX11_NOEXCEPT 0
-#endif
-
-#ifndef FMT_NOEXCEPT
-#  if FMT_EXCEPTIONS || FMT_HAS_CXX11_NOEXCEPT
-#    define FMT_NOEXCEPT FMT_DETECTED_NOEXCEPT
+#ifndef FMT_DEPRECATED
+#  if FMT_HAS_CPP14_ATTRIBUTE(deprecated) || FMT_MSC_VERSION >= 1900
+#    define FMT_DEPRECATED [[deprecated]]
 #  else
-#    define FMT_NOEXCEPT
+#    if (defined(__GNUC__) && !defined(__LCC__)) || defined(__clang__)
+#      define FMT_DEPRECATED __attribute__((deprecated))
+#    elif FMT_MSC_VERSION
+#      define FMT_DEPRECATED __declspec(deprecated)
+#    else
+#      define FMT_DEPRECATED /* deprecated */
+#    endif
 #  endif
 #endif
 
 // [[noreturn]] is disabled on MSVC and NVCC because of bogus unreachable code
 // warnings.
-#if FMT_EXCEPTIONS && FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VER && \
-    !FMT_NVCC
+#if FMT_EXCEPTIONS && FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VERSION && \
+    !defined(__NVCC__)
 #  define FMT_NORETURN [[noreturn]]
 #else
 #  define FMT_NORETURN
 #endif
 
-#if __cplusplus == 201103L || __cplusplus == 201402L
-#  if defined(__INTEL_COMPILER) || defined(__PGI)
-#    define FMT_FALLTHROUGH
-#  elif defined(__clang__)
-#    define FMT_FALLTHROUGH [[clang::fallthrough]]
-#  elif FMT_GCC_VERSION >= 700 && \
-      (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520)
-#    define FMT_FALLTHROUGH [[gnu::fallthrough]]
-#  else
-#    define FMT_FALLTHROUGH
-#  endif
-#elif FMT_HAS_CPP17_ATTRIBUTE(fallthrough)
+#if FMT_HAS_CPP17_ATTRIBUTE(fallthrough)
 #  define FMT_FALLTHROUGH [[fallthrough]]
+#elif defined(__clang__)
+#  define FMT_FALLTHROUGH [[clang::fallthrough]]
+#elif FMT_GCC_VERSION >= 700 && \
+    (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520)
+#  define FMT_FALLTHROUGH [[gnu::fallthrough]]
 #else
 #  define FMT_FALLTHROUGH
 #endif
@@ -219,22 +200,15 @@
 #  endif
 #endif
 
-#ifndef FMT_DEPRECATED
-#  if FMT_HAS_CPP14_ATTRIBUTE(deprecated) || FMT_MSC_VER >= 1900
-#    define FMT_DEPRECATED [[deprecated]]
-#  else
-#    if (defined(__GNUC__) && !defined(__LCC__)) || defined(__clang__)
-#      define FMT_DEPRECATED __attribute__((deprecated))
-#    elif FMT_MSC_VER
-#      define FMT_DEPRECATED __declspec(deprecated)
-#    else
-#      define FMT_DEPRECATED /* deprecated */
-#    endif
-#  endif
+#ifdef _MSC_VER
+#  define FMT_UNCHECKED_ITERATOR(It) \
+    using _Unchecked_type = It  // Mark iterator as checked.
+#else
+#  define FMT_UNCHECKED_ITERATOR(It) using unchecked_type = It
 #endif
 
 // LAMMPS customization
-// use 'v8_lmp' namespace instead of 'v8' so that our
+// use 'v9_lmp' namespace instead of 'v9' so that our
 // bundled copy does not collide with linking other code
 // using system wide installations which may be using
 // a different version.
@@ -242,7 +216,7 @@
 #ifndef FMT_BEGIN_NAMESPACE
 #  define FMT_BEGIN_NAMESPACE \
     namespace fmt {           \
-    inline namespace v8_lmp {
+    inline namespace v9_lmp {
 #  define FMT_END_NAMESPACE \
     }                       \
     }
@@ -276,25 +250,24 @@
 #endif
 
 // libc++ supports string_view in pre-c++17.
-#if (FMT_HAS_INCLUDE(<string_view>) &&                       \
-     (__cplusplus > 201402L || defined(_LIBCPP_VERSION))) || \
-    (defined(_MSVC_LANG) && _MSVC_LANG > 201402L && _MSC_VER >= 1910)
+#if FMT_HAS_INCLUDE(<string_view>) && \
+    (FMT_CPLUSPLUS >= 201703L || defined(_LIBCPP_VERSION))
 #  include <string_view>
 #  define FMT_USE_STRING_VIEW
-#elif FMT_HAS_INCLUDE("experimental/string_view") && __cplusplus >= 201402L
+#elif FMT_HAS_INCLUDE("experimental/string_view") && FMT_CPLUSPLUS >= 201402L
 #  include <experimental/string_view>
 #  define FMT_USE_EXPERIMENTAL_STRING_VIEW
 #endif
 
 #ifndef FMT_UNICODE
-#  define FMT_UNICODE !FMT_MSC_VER
+#  define FMT_UNICODE !FMT_MSC_VERSION
 #endif
 
 #ifndef FMT_CONSTEVAL
-#  if ((FMT_GCC_VERSION >= 1000 || FMT_CLANG_VERSION >= 1101) &&      \
-       __cplusplus > 201703L && !defined(__apple_build_version__)) || \
-      (defined(__cpp_consteval) &&                                    \
-       (!FMT_MSC_VER || _MSC_FULL_VER >= 193030704))
+#  if ((FMT_GCC_VERSION >= 1000 || FMT_CLANG_VERSION >= 1101) &&         \
+       FMT_CPLUSPLUS >= 202002L && !defined(__apple_build_version__)) || \
+      (defined(__cpp_consteval) &&                                       \
+       (!FMT_MSC_VERSION || _MSC_FULL_VER >= 193030704))
 // consteval is broken in MSVC before VS2022 and Apple clang 13.
 #    define FMT_CONSTEVAL consteval
 #    define FMT_HAS_CONSTEVAL
@@ -303,21 +276,19 @@
 #  endif
 #endif
 
-#ifndef FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
-#  if defined(__cpp_nontype_template_args) &&                \
-      ((FMT_GCC_VERSION >= 903 && __cplusplus >= 201709L) || \
+#ifndef FMT_USE_NONTYPE_TEMPLATE_ARGS
+#  if defined(__cpp_nontype_template_args) &&                  \
+      ((FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L) || \
        __cpp_nontype_template_args >= 201911L)
-#    define FMT_USE_NONTYPE_TEMPLATE_PARAMETERS 1
+#    define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
 #  else
-#    define FMT_USE_NONTYPE_TEMPLATE_PARAMETERS 0
+#    define FMT_USE_NONTYPE_TEMPLATE_ARGS 0
 #  endif
 #endif
 
 // Enable minimal optimizations for more compact code in debug mode.
 FMT_GCC_PRAGMA("GCC push_options")
-// LAMMPS CUSTOMIZATION: suppress warning about pragma with KOKKOS
-#if !defined(__OPTIMIZE__) && !defined(LMP_KOKKOS)
-// END LAMMPS CUSTOMIZATION
+#if !defined(__OPTIMIZE__) && !defined(__NVCOMPILER)
 FMT_GCC_PRAGMA("GCC optimize(\"Og\")")
 #endif
 
@@ -338,6 +309,20 @@ template <typename T>
 using remove_cvref_t = typename std::remove_cv<remove_reference_t<T>>::type;
 template <typename T> struct type_identity { using type = T; };
 template <typename T> using type_identity_t = typename type_identity<T>::type;
+template <typename T>
+using underlying_t = typename std::underlying_type<T>::type;
+
+template <typename...> struct disjunction : std::false_type {};
+template <typename P> struct disjunction<P> : P {};
+template <typename P1, typename... Pn>
+struct disjunction<P1, Pn...>
+    : conditional_t<bool(P1::value), P1, disjunction<Pn...>> {};
+
+template <typename...> struct conjunction : std::true_type {};
+template <typename P> struct conjunction<P> : P {};
+template <typename P1, typename... Pn>
+struct conjunction<P1, Pn...>
+    : conditional_t<bool(P1::value), conjunction<Pn...>, P1> {};
 
 struct monostate {
   constexpr monostate() {}
@@ -354,13 +339,13 @@ struct monostate {
 
 FMT_BEGIN_DETAIL_NAMESPACE
 
-// Suppress "unused variable" warnings with the method described in
+// Suppresses "unused variable" warnings with the method described in
 // https://herbsutter.com/2009/10/18/mailbag-shutting-up-compiler-warnings/.
 // (void)var does not work on many Intel compilers.
 template <typename... T> FMT_CONSTEXPR void ignore_unused(const T&...) {}
 
-constexpr FMT_INLINE auto is_constant_evaluated(bool default_value = false)
-    FMT_NOEXCEPT -> bool {
+constexpr FMT_INLINE auto is_constant_evaluated(
+    bool default_value = false) noexcept -> bool {
 #ifdef __cpp_lib_is_constant_evaluated
   ignore_unused(default_value);
   return std::is_constant_evaluated();
@@ -369,7 +354,7 @@ constexpr FMT_INLINE auto is_constant_evaluated(bool default_value = false)
 #endif
 }
 
-// A function to suppress "conditional expression is constant" warnings.
+// Suppresses "conditional expression is constant" warnings.
 template <typename T> constexpr FMT_INLINE auto const_check(T value) -> T {
   return value;
 }
@@ -379,7 +364,7 @@ FMT_NORETURN FMT_API void assert_fail(const char* file, int line,
 
 #ifndef FMT_ASSERT
 #  ifdef NDEBUG
-// FMT_ASSERT is not empty to avoid -Werror=empty-body.
+// FMT_ASSERT is not empty to avoid -Wempty-body.
 #    define FMT_ASSERT(condition, message) \
       ::fmt::detail::ignore_unused((condition), (message))
 #  else
@@ -390,12 +375,6 @@ FMT_NORETURN FMT_API void assert_fail(const char* file, int line,
 #  endif
 #endif
 
-#ifdef __cpp_lib_byte
-using byte = std::byte;
-#else
-enum class byte : unsigned char {};
-#endif
-
 #if defined(FMT_USE_STRING_VIEW)
 template <typename Char> using std_string_view = std::basic_string_view<Char>;
 #elif defined(FMT_USE_EXPERIMENTAL_STRING_VIEW)
@@ -407,11 +386,11 @@ template <typename T> struct std_string_view {};
 
 #ifdef FMT_USE_INT128
 // Do nothing.
-#elif defined(__SIZEOF_INT128__) && !FMT_NVCC && \
-    !(FMT_CLANG_VERSION && FMT_MSC_VER)
+#elif defined(__SIZEOF_INT128__) && !defined(__NVCC__) && \
+    !(FMT_CLANG_VERSION && FMT_MSC_VERSION)
 #  define FMT_USE_INT128 1
-using int128_t = __int128_t;
-using uint128_t = __uint128_t;
+using int128_opt = __int128_t;  // An optional native 128-bit integer.
+using uint128_opt = __uint128_t;
 template <typename T> inline auto convert_for_visit(T value) -> T {
   return value;
 }
@@ -419,29 +398,24 @@ template <typename T> inline auto convert_for_visit(T value) -> T {
 #  define FMT_USE_INT128 0
 #endif
 #if !FMT_USE_INT128
-enum class int128_t {};
-enum class uint128_t {};
+enum class int128_opt {};
+enum class uint128_opt {};
 // Reduce template instantiations.
-template <typename T> inline auto convert_for_visit(T) -> monostate {
-  return {};
-}
+template <typename T> auto convert_for_visit(T) -> monostate { return {}; }
 #endif
 
 // Casts a nonnegative integer to unsigned.
 template <typename Int>
 FMT_CONSTEXPR auto to_unsigned(Int value) ->
     typename std::make_unsigned<Int>::type {
-  // LAMMPS  CUSTOMIZATION
-  // FMT_ASSERT(value >= 0, "negative value");
-  // END LAMMPS CUSTOMIZATION
+  FMT_ASSERT(value >= 0, "negative value");
   return static_cast<typename std::make_unsigned<Int>::type>(value);
 }
 
 FMT_MSC_WARNING(suppress : 4566) constexpr unsigned char micro[] = "\u00B5";
 
 constexpr auto is_utf8() -> bool {
-  // Avoid buggy sign extensions in MSVC's constant evaluation mode.
-  // https://developercommunity.visualstudio.com/t/C-difference-in-behavior-for-unsigned/1233612
+  // Avoid buggy sign extensions in MSVC's constant evaluation mode (#2297).
   using uchar = unsigned char;
   return FMT_UNICODE || (sizeof(micro) == 3 && uchar(micro[0]) == 0xC2 &&
                          uchar(micro[1]) == 0xB5);
@@ -464,12 +438,11 @@ template <typename Char> class basic_string_view {
   using value_type = Char;
   using iterator = const Char*;
 
-  constexpr basic_string_view() FMT_NOEXCEPT : data_(nullptr), size_(0) {}
+  constexpr basic_string_view() noexcept : data_(nullptr), size_(0) {}
 
   /** Constructs a string reference object from a C string and a size. */
-  constexpr basic_string_view(const Char* s, size_t count) FMT_NOEXCEPT
-      : data_(s),
-        size_(count) {}
+  constexpr basic_string_view(const Char* s, size_t count) noexcept
+      : data_(s), size_(count) {}
 
   /**
     \rst
@@ -489,29 +462,28 @@ template <typename Char> class basic_string_view {
   /** Constructs a string reference from a ``std::basic_string`` object. */
   template <typename Traits, typename Alloc>
   FMT_CONSTEXPR basic_string_view(
-      const std::basic_string<Char, Traits, Alloc>& s) FMT_NOEXCEPT
-      : data_(s.data()),
-        size_(s.size()) {}
+      const std::basic_string<Char, Traits, Alloc>& s) noexcept
+      : data_(s.data()), size_(s.size()) {}
 
   template <typename S, FMT_ENABLE_IF(std::is_same<
                                       S, detail::std_string_view<Char>>::value)>
-  FMT_CONSTEXPR basic_string_view(S s) FMT_NOEXCEPT : data_(s.data()),
-                                                      size_(s.size()) {}
+  FMT_CONSTEXPR basic_string_view(S s) noexcept
+      : data_(s.data()), size_(s.size()) {}
 
   /** Returns a pointer to the string data. */
-  constexpr auto data() const FMT_NOEXCEPT -> const Char* { return data_; }
+  constexpr auto data() const noexcept -> const Char* { return data_; }
 
   /** Returns the string size. */
-  constexpr auto size() const FMT_NOEXCEPT -> size_t { return size_; }
+  constexpr auto size() const noexcept -> size_t { return size_; }
 
-  constexpr auto begin() const FMT_NOEXCEPT -> iterator { return data_; }
-  constexpr auto end() const FMT_NOEXCEPT -> iterator { return data_ + size_; }
+  constexpr auto begin() const noexcept -> iterator { return data_; }
+  constexpr auto end() const noexcept -> iterator { return data_ + size_; }
 
-  constexpr auto operator[](size_t pos) const FMT_NOEXCEPT -> const Char& {
+  constexpr auto operator[](size_t pos) const noexcept -> const Char& {
     return data_[pos];
   }
 
-  FMT_CONSTEXPR void remove_prefix(size_t n) FMT_NOEXCEPT {
+  FMT_CONSTEXPR void remove_prefix(size_t n) noexcept {
     data_ += n;
     size_ -= n;
   }
@@ -553,6 +525,14 @@ using string_view = basic_string_view<char>;
 template <typename T> struct is_char : std::false_type {};
 template <> struct is_char<char> : std::true_type {};
 
+FMT_BEGIN_DETAIL_NAMESPACE
+
+// A base class for compile-time strings.
+struct compile_string {};
+
+template <typename S>
+struct is_compile_string : std::is_base_of<compile_string, S> {};
+
 // Returns a string view of `s`.
 template <typename Char, FMT_ENABLE_IF(is_char<Char>::value)>
 FMT_INLINE auto to_string_view(const Char* s) -> basic_string_view<Char> {
@@ -569,33 +549,21 @@ constexpr auto to_string_view(basic_string_view<Char> s)
   return s;
 }
 template <typename Char,
-          FMT_ENABLE_IF(!std::is_empty<detail::std_string_view<Char>>::value)>
-inline auto to_string_view(detail::std_string_view<Char> s)
-    -> basic_string_view<Char> {
+          FMT_ENABLE_IF(!std::is_empty<std_string_view<Char>>::value)>
+inline auto to_string_view(std_string_view<Char> s) -> basic_string_view<Char> {
   return s;
 }
-
-// A base class for compile-time strings. It is defined in the fmt namespace to
-// make formatting functions visible via ADL, e.g. format(FMT_STRING("{}"), 42).
-struct compile_string {};
-
-template <typename S>
-struct is_compile_string : std::is_base_of<compile_string, S> {};
-
 template <typename S, FMT_ENABLE_IF(is_compile_string<S>::value)>
 constexpr auto to_string_view(const S& s)
     -> basic_string_view<typename S::char_type> {
   return basic_string_view<typename S::char_type>(s);
 }
-
-FMT_BEGIN_DETAIL_NAMESPACE
-
 void to_string_view(...);
-using fmt::to_string_view;
 
 // Specifies whether S is a string type convertible to fmt::basic_string_view.
 // It should be a constexpr function but MSVC 2017 fails to compile it in
 // enable_if and MSVC 2015 fails to compile it as an alias template.
+// ADL invocation of to_string_view is DEPRECATED!
 template <typename S>
 struct is_string : std::is_class<decltype(to_string_view(std::declval<S>()))> {
 };
@@ -606,17 +574,60 @@ template <typename S> struct char_t_impl<S, enable_if_t<is_string<S>::value>> {
   using type = typename result::value_type;
 };
 
-// Reports a compile-time error if S is not a valid format string.
-template <typename..., typename S, FMT_ENABLE_IF(!is_compile_string<S>::value)>
-FMT_INLINE void check_format_string(const S&) {
-#ifdef FMT_ENFORCE_COMPILE_STRING
-  static_assert(is_compile_string<S>::value,
-                "FMT_ENFORCE_COMPILE_STRING requires all format strings to use "
-                "FMT_STRING.");
-#endif
+enum class type {
+  none_type,
+  // Integer types should go first,
+  int_type,
+  uint_type,
+  long_long_type,
+  ulong_long_type,
+  int128_type,
+  uint128_type,
+  bool_type,
+  char_type,
+  last_integer_type = char_type,
+  // followed by floating-point types.
+  float_type,
+  double_type,
+  long_double_type,
+  last_numeric_type = long_double_type,
+  cstring_type,
+  string_type,
+  pointer_type,
+  custom_type
+};
+
+// Maps core type T to the corresponding type enum constant.
+template <typename T, typename Char>
+struct type_constant : std::integral_constant<type, type::custom_type> {};
+
+#define FMT_TYPE_CONSTANT(Type, constant) \
+  template <typename Char>                \
+  struct type_constant<Type, Char>        \
+      : std::integral_constant<type, type::constant> {}
+
+FMT_TYPE_CONSTANT(int, int_type);
+FMT_TYPE_CONSTANT(unsigned, uint_type);
+FMT_TYPE_CONSTANT(long long, long_long_type);
+FMT_TYPE_CONSTANT(unsigned long long, ulong_long_type);
+FMT_TYPE_CONSTANT(int128_opt, int128_type);
+FMT_TYPE_CONSTANT(uint128_opt, uint128_type);
+FMT_TYPE_CONSTANT(bool, bool_type);
+FMT_TYPE_CONSTANT(Char, char_type);
+FMT_TYPE_CONSTANT(float, float_type);
+FMT_TYPE_CONSTANT(double, double_type);
+FMT_TYPE_CONSTANT(long double, long_double_type);
+FMT_TYPE_CONSTANT(const Char*, cstring_type);
+FMT_TYPE_CONSTANT(basic_string_view<Char>, string_type);
+FMT_TYPE_CONSTANT(const void*, pointer_type);
+
+constexpr bool is_integral_type(type t) {
+  return t > type::none_type && t <= type::last_integer_type;
+}
+
+constexpr bool is_arithmetic_type(type t) {
+  return t > type::none_type && t <= type::last_numeric_type;
 }
-template <typename..., typename S, FMT_ENABLE_IF(is_compile_string<S>::value)>
-void check_format_string(S);
 
 FMT_NORETURN FMT_API void throw_format_error(const char* message);
 
@@ -625,7 +636,9 @@ struct error_handler {
   constexpr error_handler(const error_handler&) = default;
 
   // This function is intentionally not constexpr to give a compile-time error.
-  FMT_NORETURN FMT_API void on_error(const char* message);
+  FMT_NORETURN void on_error(const char* message) {
+    throw_format_error(message);
+  }
 };
 FMT_END_DETAIL_NAMESPACE
 
@@ -645,6 +658,8 @@ class basic_format_parse_context : private ErrorHandler {
   basic_string_view<Char> format_str_;
   int next_arg_id_;
 
+  FMT_CONSTEXPR void do_check_arg_id(int id);
+
  public:
   using char_type = Char;
   using iterator = typename basic_string_view<Char>::iterator;
@@ -658,16 +673,14 @@ class basic_format_parse_context : private ErrorHandler {
     Returns an iterator to the beginning of the format string range being
     parsed.
    */
-  constexpr auto begin() const FMT_NOEXCEPT -> iterator {
+  constexpr auto begin() const noexcept -> iterator {
     return format_str_.begin();
   }
 
   /**
     Returns an iterator past the end of the format string range being parsed.
    */
-  constexpr auto end() const FMT_NOEXCEPT -> iterator {
-    return format_str_.end();
-  }
+  constexpr auto end() const noexcept -> iterator { return format_str_.end(); }
 
   /** Advances the begin iterator to ``it``. */
   FMT_CONSTEXPR void advance_to(iterator it) {
@@ -679,22 +692,26 @@ class basic_format_parse_context : private ErrorHandler {
     the next argument index and switches to the automatic indexing.
    */
   FMT_CONSTEXPR auto next_arg_id() -> int {
-    // Don't check if the argument id is valid to avoid overhead and because it
-    // will be checked during formatting anyway.
-    if (next_arg_id_ >= 0) return next_arg_id_++;
-    on_error("cannot switch from manual to automatic argument indexing");
-    return 0;
+    if (next_arg_id_ < 0) {
+      on_error("cannot switch from manual to automatic argument indexing");
+      return 0;
+    }
+    int id = next_arg_id_++;
+    do_check_arg_id(id);
+    return id;
   }
 
   /**
     Reports an error if using the automatic argument indexing; otherwise
     switches to the manual indexing.
    */
-  FMT_CONSTEXPR void check_arg_id(int) {
-    if (next_arg_id_ > 0)
+  FMT_CONSTEXPR void check_arg_id(int id) {
+    if (next_arg_id_ > 0) {
       on_error("cannot switch from automatic to manual argument indexing");
-    else
-      next_arg_id_ = -1;
+      return;
+    }
+    next_arg_id_ = -1;
+    do_check_arg_id(id);
   }
 
   FMT_CONSTEXPR void check_arg_id(basic_string_view<Char>) {}
@@ -708,6 +725,50 @@ class basic_format_parse_context : private ErrorHandler {
 
 using format_parse_context = basic_format_parse_context<char>;
 
+FMT_BEGIN_DETAIL_NAMESPACE
+// A parse context with extra data used only in compile-time checks.
+template <typename Char, typename ErrorHandler = detail::error_handler>
+class compile_parse_context
+    : public basic_format_parse_context<Char, ErrorHandler> {
+ private:
+  int num_args_;
+  const type* types_;
+  using base = basic_format_parse_context<Char, ErrorHandler>;
+
+ public:
+  explicit FMT_CONSTEXPR compile_parse_context(
+      basic_string_view<Char> format_str, int num_args, const type* types,
+      ErrorHandler eh = {}, int next_arg_id = 0)
+      : base(format_str, eh, next_arg_id), num_args_(num_args), types_(types) {}
+
+  constexpr int num_args() const { return num_args_; }
+
+  FMT_CONSTEXPR auto next_arg_id() -> int {
+    int id = base::next_arg_id();
+    if (id >= num_args_) this->on_error("argument not found");
+    return id;
+  }
+
+  FMT_CONSTEXPR void check_arg_id(int id) {
+    base::check_arg_id(id);
+    if (id >= num_args_) this->on_error("argument not found");
+  }
+  using base::check_arg_id;
+};
+FMT_END_DETAIL_NAMESPACE
+
+template <typename Char, typename ErrorHandler>
+FMT_CONSTEXPR void
+basic_format_parse_context<Char, ErrorHandler>::do_check_arg_id(int id) {
+  // Argument id is only checked at compile-time during parsing because
+  // formatting has its own validation.
+  if (detail::is_constant_evaluated() && FMT_GCC_VERSION >= 1200) {
+    using context = detail::compile_parse_context<Char, ErrorHandler>;
+    if (id >= static_cast<context*>(this)->num_args())
+      on_error("argument not found");
+  }
+}
+
 template <typename Context> class basic_format_arg;
 template <typename Context> class basic_format_args;
 template <typename Context> class dynamic_format_arg_store;
@@ -754,10 +815,10 @@ constexpr auto has_const_formatter() -> bool {
 template <typename Container>
 inline auto get_container(std::back_insert_iterator<Container> it)
     -> Container& {
-  using bi_iterator = std::back_insert_iterator<Container>;
-  struct accessor : bi_iterator {
-    accessor(bi_iterator iter) : bi_iterator(iter) {}
-    using bi_iterator::container;
+  using base = std::back_insert_iterator<Container>;
+  struct accessor : base {
+    accessor(base b) : base(b) {}
+    using base::container;
   };
   return *accessor(it).container;
 }
@@ -794,18 +855,16 @@ template <typename T> class buffer {
  protected:
   // Don't initialize ptr_ since it is not accessed to save a few cycles.
   FMT_MSC_WARNING(suppress : 26495)
-  buffer(size_t sz) FMT_NOEXCEPT : size_(sz), capacity_(sz) {}
+  buffer(size_t sz) noexcept : size_(sz), capacity_(sz) {}
 
-  FMT_CONSTEXPR20 buffer(T* p = nullptr, size_t sz = 0,
-                         size_t cap = 0) FMT_NOEXCEPT : ptr_(p),
-                                                        size_(sz),
-                                                        capacity_(cap) {}
+  FMT_CONSTEXPR20 buffer(T* p = nullptr, size_t sz = 0, size_t cap = 0) noexcept
+      : ptr_(p), size_(sz), capacity_(cap) {}
 
   FMT_CONSTEXPR20 ~buffer() = default;
   buffer(buffer&&) = default;
 
   /** Sets the buffer data and capacity. */
-  FMT_CONSTEXPR void set(T* buf_data, size_t buf_capacity) FMT_NOEXCEPT {
+  FMT_CONSTEXPR void set(T* buf_data, size_t buf_capacity) noexcept {
     ptr_ = buf_data;
     capacity_ = buf_capacity;
   }
@@ -820,23 +879,23 @@ template <typename T> class buffer {
   buffer(const buffer&) = delete;
   void operator=(const buffer&) = delete;
 
-  auto begin() FMT_NOEXCEPT -> T* { return ptr_; }
-  auto end() FMT_NOEXCEPT -> T* { return ptr_ + size_; }
+  auto begin() noexcept -> T* { return ptr_; }
+  auto end() noexcept -> T* { return ptr_ + size_; }
 
-  auto begin() const FMT_NOEXCEPT -> const T* { return ptr_; }
-  auto end() const FMT_NOEXCEPT -> const T* { return ptr_ + size_; }
+  auto begin() const noexcept -> const T* { return ptr_; }
+  auto end() const noexcept -> const T* { return ptr_ + size_; }
 
   /** Returns the size of this buffer. */
-  constexpr auto size() const FMT_NOEXCEPT -> size_t { return size_; }
+  constexpr auto size() const noexcept -> size_t { return size_; }
 
   /** Returns the capacity of this buffer. */
-  constexpr auto capacity() const FMT_NOEXCEPT -> size_t { return capacity_; }
+  constexpr auto capacity() const noexcept -> size_t { return capacity_; }
 
   /** Returns a pointer to the buffer data. */
-  FMT_CONSTEXPR auto data() FMT_NOEXCEPT -> T* { return ptr_; }
+  FMT_CONSTEXPR auto data() noexcept -> T* { return ptr_; }
 
   /** Returns a pointer to the buffer data. */
-  FMT_CONSTEXPR auto data() const FMT_NOEXCEPT -> const T* { return ptr_; }
+  FMT_CONSTEXPR auto data() const noexcept -> const T* { return ptr_; }
 
   /** Clears this buffer. */
   void clear() { size_ = 0; }
@@ -1003,6 +1062,7 @@ class iterator_buffer<std::back_insert_iterator<Container>,
       : buffer<typename Container::value_type>(c.size()), container_(c) {}
   explicit iterator_buffer(std::back_insert_iterator<Container> out, size_t = 0)
       : iterator_buffer(get_container(out)) {}
+
   auto out() -> std::back_insert_iterator<Container> {
     return std::back_inserter(container_);
   }
@@ -1054,7 +1114,11 @@ struct fallback_formatter {
 // Specifies if T has an enabled fallback_formatter specialization.
 template <typename T, typename Char>
 using has_fallback_formatter =
+#ifdef FMT_DEPRECATED_OSTREAM
     std::is_constructible<fallback_formatter<T, Char>>;
+#else
+    std::false_type;
+#endif
 
 struct view {};
 
@@ -1138,61 +1202,6 @@ constexpr auto count_statically_named_args() -> size_t {
   return count<is_statically_named_arg<Args>::value...>();
 }
 
-enum class type {
-  none_type,
-  // Integer types should go first,
-  int_type,
-  uint_type,
-  long_long_type,
-  ulong_long_type,
-  int128_type,
-  uint128_type,
-  bool_type,
-  char_type,
-  last_integer_type = char_type,
-  // followed by floating-point types.
-  float_type,
-  double_type,
-  long_double_type,
-  last_numeric_type = long_double_type,
-  cstring_type,
-  string_type,
-  pointer_type,
-  custom_type
-};
-
-// Maps core type T to the corresponding type enum constant.
-template <typename T, typename Char>
-struct type_constant : std::integral_constant<type, type::custom_type> {};
-
-#define FMT_TYPE_CONSTANT(Type, constant) \
-  template <typename Char>                \
-  struct type_constant<Type, Char>        \
-      : std::integral_constant<type, type::constant> {}
-
-FMT_TYPE_CONSTANT(int, int_type);
-FMT_TYPE_CONSTANT(unsigned, uint_type);
-FMT_TYPE_CONSTANT(long long, long_long_type);
-FMT_TYPE_CONSTANT(unsigned long long, ulong_long_type);
-FMT_TYPE_CONSTANT(int128_t, int128_type);
-FMT_TYPE_CONSTANT(uint128_t, uint128_type);
-FMT_TYPE_CONSTANT(bool, bool_type);
-FMT_TYPE_CONSTANT(Char, char_type);
-FMT_TYPE_CONSTANT(float, float_type);
-FMT_TYPE_CONSTANT(double, double_type);
-FMT_TYPE_CONSTANT(long double, long_double_type);
-FMT_TYPE_CONSTANT(const Char*, cstring_type);
-FMT_TYPE_CONSTANT(basic_string_view<Char>, string_type);
-FMT_TYPE_CONSTANT(const void*, pointer_type);
-
-constexpr bool is_integral_type(type t) {
-  return t > type::none_type && t <= type::last_integer_type;
-}
-
-constexpr bool is_arithmetic_type(type t) {
-  return t > type::none_type && t <= type::last_numeric_type;
-}
-
 struct unformattable {};
 struct unformattable_char : unformattable {};
 struct unformattable_const : unformattable {};
@@ -1225,8 +1234,8 @@ template <typename Context> class value {
     unsigned uint_value;
     long long long_long_value;
     unsigned long long ulong_long_value;
-    int128_t int128_value;
-    uint128_t uint128_value;
+    int128_opt int128_value;
+    uint128_opt uint128_value;
     bool bool_value;
     char_type char_value;
     float float_value;
@@ -1243,8 +1252,8 @@ template <typename Context> class value {
   constexpr FMT_INLINE value(unsigned val) : uint_value(val) {}
   constexpr FMT_INLINE value(long long val) : long_long_value(val) {}
   constexpr FMT_INLINE value(unsigned long long val) : ulong_long_value(val) {}
-  FMT_INLINE value(int128_t val) : int128_value(val) {}
-  FMT_INLINE value(uint128_t val) : uint128_value(val) {}
+  FMT_INLINE value(int128_opt val) : int128_value(val) {}
+  FMT_INLINE value(uint128_opt val) : uint128_value(val) {}
   constexpr FMT_INLINE value(float val) : float_value(val) {}
   constexpr FMT_INLINE value(double val) : double_value(val) {}
   FMT_INLINE value(long double val) : long_double_value(val) {}
@@ -1294,7 +1303,7 @@ template <typename Context> class value {
 };
 
 template <typename Context, typename T>
-FMT_CONSTEXPR auto make_arg(const T& value) -> basic_format_arg<Context>;
+FMT_CONSTEXPR auto make_arg(T&& value) -> basic_format_arg<Context>;
 
 // To minimize the number of types we need to deal with, long is translated
 // either to int or to long long depending on its size.
@@ -1302,6 +1311,21 @@ enum { long_short = sizeof(long) == sizeof(int) };
 using long_type = conditional_t<long_short, int, long long>;
 using ulong_type = conditional_t<long_short, unsigned, unsigned long long>;
 
+#ifdef __cpp_lib_byte
+inline auto format_as(std::byte b) -> unsigned char {
+  return static_cast<unsigned char>(b);
+}
+#endif
+
+template <typename T> struct has_format_as {
+  template <typename U, typename V = decltype(format_as(U())),
+            FMT_ENABLE_IF(std::is_enum<U>::value&& std::is_integral<V>::value)>
+  static auto check(U*) -> std::true_type;
+  static auto check(...) -> std::false_type;
+
+  enum { value = decltype(check(static_cast<T*>(nullptr)))::value };
+};
+
 // Maps formatting arguments to core types.
 // arg_mapper reports errors by returning unformattable instead of using
 // static_assert because it's used in the is_formattable trait.
@@ -1327,8 +1351,12 @@ template <typename Context> struct arg_mapper {
       -> unsigned long long {
     return val;
   }
-  FMT_CONSTEXPR FMT_INLINE auto map(int128_t val) -> int128_t { return val; }
-  FMT_CONSTEXPR FMT_INLINE auto map(uint128_t val) -> uint128_t { return val; }
+  FMT_CONSTEXPR FMT_INLINE auto map(int128_opt val) -> int128_opt {
+    return val;
+  }
+  FMT_CONSTEXPR FMT_INLINE auto map(uint128_opt val) -> uint128_opt {
+    return val;
+  }
   FMT_CONSTEXPR FMT_INLINE auto map(bool val) -> bool { return val; }
 
   template <typename T, FMT_ENABLE_IF(std::is_same<T, char>::value ||
@@ -1375,45 +1403,24 @@ template <typename Context> struct arg_mapper {
   }
   template <typename T,
             FMT_ENABLE_IF(
-                std::is_constructible<basic_string_view<char_type>, T>::value &&
+                std::is_convertible<T, basic_string_view<char_type>>::value &&
                 !is_string<T>::value && !has_formatter<T, Context>::value &&
                 !has_fallback_formatter<T, char_type>::value)>
   FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
       -> basic_string_view<char_type> {
     return basic_string_view<char_type>(val);
   }
-  template <
-      typename T,
-      FMT_ENABLE_IF(
-          std::is_constructible<std_string_view<char_type>, T>::value &&
-          !std::is_constructible<basic_string_view<char_type>, T>::value &&
-          !is_string<T>::value && !has_formatter<T, Context>::value &&
-          !has_fallback_formatter<T, char_type>::value)>
+  template <typename T,
+            FMT_ENABLE_IF(
+                std::is_convertible<T, std_string_view<char_type>>::value &&
+                !std::is_convertible<T, basic_string_view<char_type>>::value &&
+                !is_string<T>::value && !has_formatter<T, Context>::value &&
+                !has_fallback_formatter<T, char_type>::value)>
   FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
       -> basic_string_view<char_type> {
     return std_string_view<char_type>(val);
   }
 
-  using cstring_result = conditional_t<std::is_same<char_type, char>::value,
-                                       const char*, unformattable_pointer>;
-
-  FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto map(const signed char* val)
-      -> cstring_result {
-    return map(reinterpret_cast<const char*>(val));
-  }
-  FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto map(const unsigned char* val)
-      -> cstring_result {
-    return map(reinterpret_cast<const char*>(val));
-  }
-  FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto map(signed char* val)
-      -> cstring_result {
-    return map(reinterpret_cast<const char*>(val));
-  }
-  FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto map(unsigned char* val)
-      -> cstring_result {
-    return map(reinterpret_cast<const char*>(val));
-  }
-
   FMT_CONSTEXPR FMT_INLINE auto map(void* val) -> const void* { return val; }
   FMT_CONSTEXPR FMT_INLINE auto map(const void* val) -> const void* {
     return val;
@@ -1427,10 +1434,11 @@ template <typename Context> struct arg_mapper {
   template <
       typename T,
       FMT_ENABLE_IF(
-          std::is_member_pointer<T>::value ||
+          std::is_pointer<T>::value || std::is_member_pointer<T>::value ||
           std::is_function<typename std::remove_pointer<T>::type>::value ||
           (std::is_convertible<const T&, const void*>::value &&
-           !std::is_convertible<const T&, const char_type*>::value))>
+           !std::is_convertible<const T&, const char_type*>::value &&
+           !has_formatter<T, Context>::value))>
   FMT_CONSTEXPR auto map(const T&) -> unformattable_pointer {
     return {};
   }
@@ -1444,16 +1452,19 @@ template <typename Context> struct arg_mapper {
   template <typename T,
             FMT_ENABLE_IF(
                 std::is_enum<T>::value&& std::is_convertible<T, int>::value &&
-                !has_formatter<T, Context>::value &&
+                !has_format_as<T>::value && !has_formatter<T, Context>::value &&
                 !has_fallback_formatter<T, char_type>::value)>
-  FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
+  FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
       -> decltype(std::declval<arg_mapper>().map(
-          static_cast<typename std::underlying_type<T>::type>(val))) {
-    return map(static_cast<typename std::underlying_type<T>::type>(val));
+          static_cast<underlying_t<T>>(val))) {
+    return map(static_cast<underlying_t<T>>(val));
   }
 
-  FMT_CONSTEXPR FMT_INLINE auto map(detail::byte val) -> unsigned {
-    return map(static_cast<unsigned char>(val));
+  template <typename T, FMT_ENABLE_IF(has_format_as<T>::value &&
+                                      !has_formatter<T, Context>::value)>
+  FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
+      -> decltype(std::declval<arg_mapper>().map(format_as(T()))) {
+    return map(format_as(val));
   }
 
   template <typename T, typename U = remove_cvref_t<T>>
@@ -1462,8 +1473,9 @@ template <typename Context> struct arg_mapper {
                       !std::is_const<remove_reference_t<T>>::value ||
                       has_fallback_formatter<U, char_type>::value> {};
 
-#if FMT_MSC_VER != 0 && FMT_MSC_VER < 1910
-  // Workaround a bug in MSVC.
+#if (FMT_MSC_VERSION != 0 && FMT_MSC_VERSION < 1910) || \
+    FMT_ICC_VERSION != 0 || defined(__NVCC__)
+  // Workaround a bug in MSVC and Intel (Issue 2746).
   template <typename T> FMT_CONSTEXPR FMT_INLINE auto do_map(T&& val) -> T& {
     return val;
   }
@@ -1481,6 +1493,8 @@ template <typename Context> struct arg_mapper {
   template <typename T, typename U = remove_cvref_t<T>,
             FMT_ENABLE_IF(!is_string<U>::value && !is_char<U>::value &&
                           !std::is_array<U>::value &&
+                          !std::is_pointer<U>::value &&
+                          !has_format_as<U>::value &&
                           (has_formatter<U, Context>::value ||
                            has_fallback_formatter<U, char_type>::value))>
   FMT_CONSTEXPR FMT_INLINE auto map(T&& val)
@@ -1523,12 +1537,11 @@ class appender : public std::back_insert_iterator<detail::buffer<char>> {
 
  public:
   using std::back_insert_iterator<detail::buffer<char>>::back_insert_iterator;
-  appender(base it) FMT_NOEXCEPT : base(it) {}
-  using _Unchecked_type = appender;  // Mark iterator as checked.
+  appender(base it) noexcept : base(it) {}
+  FMT_UNCHECKED_ITERATOR(appender);
 
-  auto operator++() FMT_NOEXCEPT -> appender& { return *this; }
-
-  auto operator++(int) FMT_NOEXCEPT -> appender { return *this; }
+  auto operator++() noexcept -> appender& { return *this; }
+  auto operator++(int) noexcept -> appender { return *this; }
 };
 
 // A formatting argument. It is a trivially copyable/constructible type to
@@ -1539,7 +1552,7 @@ template <typename Context> class basic_format_arg {
   detail::type type_;
 
   template <typename ContextType, typename T>
-  friend FMT_CONSTEXPR auto detail::make_arg(const T& value)
+  friend FMT_CONSTEXPR auto detail::make_arg(T&& value)
       -> basic_format_arg<ContextType>;
 
   template <typename Visitor, typename Ctx>
@@ -1574,7 +1587,7 @@ template <typename Context> class basic_format_arg {
 
   constexpr basic_format_arg() : type_(detail::type::none_type) {}
 
-  constexpr explicit operator bool() const FMT_NOEXCEPT {
+  constexpr explicit operator bool() const noexcept {
     return type_ != detail::type::none_type;
   }
 
@@ -1675,7 +1688,7 @@ struct is_contiguous_back_insert_iterator<std::back_insert_iterator<Container>>
 template <>
 struct is_contiguous_back_insert_iterator<appender> : std::true_type {};
 
-// A type-erased reference to an std::locale to avoid heavy <locale> include.
+// A type-erased reference to an std::locale to avoid a heavy <locale> include.
 class locale_ref {
  private:
   const void* locale_;  // A type-erased pointer to std::locale.
@@ -1684,7 +1697,7 @@ class locale_ref {
   constexpr locale_ref() : locale_(nullptr) {}
   template <typename Locale> explicit locale_ref(const Locale& loc);
 
-  explicit operator bool() const FMT_NOEXCEPT { return locale_ != nullptr; }
+  explicit operator bool() const noexcept { return locale_ != nullptr; }
 
   template <typename Locale> auto get() const -> Locale;
 };
@@ -1700,19 +1713,7 @@ constexpr auto encode_types() -> unsigned long long {
 }
 
 template <typename Context, typename T>
-FMT_CONSTEXPR auto make_arg(const T& value) -> basic_format_arg<Context> {
-  basic_format_arg<Context> arg;
-  arg.type_ = mapped_type_constant<T, Context>::value;
-  arg.value_ = arg_mapper<Context>().map(value);
-  return arg;
-}
-
-// The type template parameter is there to avoid an ODR violation when using
-// a fallback formatter in one translation unit and an implicit conversion in
-// another (not recommended).
-template <bool IS_PACKED, typename Context, type, typename T,
-          FMT_ENABLE_IF(IS_PACKED)>
-FMT_CONSTEXPR FMT_INLINE auto make_arg(T&& val) -> value<Context> {
+FMT_CONSTEXPR FMT_INLINE auto make_value(T&& val) -> value<Context> {
   const auto& arg = arg_mapper<Context>().map(std::forward<T>(val));
 
   constexpr bool formattable_char =
@@ -1741,9 +1742,26 @@ FMT_CONSTEXPR FMT_INLINE auto make_arg(T&& val) -> value<Context> {
   return {arg};
 }
 
+template <typename Context, typename T>
+FMT_CONSTEXPR auto make_arg(T&& value) -> basic_format_arg<Context> {
+  basic_format_arg<Context> arg;
+  arg.type_ = mapped_type_constant<T, Context>::value;
+  arg.value_ = make_value<Context>(value);
+  return arg;
+}
+
+// The type template parameter is there to avoid an ODR violation when using
+// a fallback formatter in one translation unit and an implicit conversion in
+// another (not recommended).
+template <bool IS_PACKED, typename Context, type, typename T,
+          FMT_ENABLE_IF(IS_PACKED)>
+FMT_CONSTEXPR FMT_INLINE auto make_arg(T&& val) -> value<Context> {
+  return make_value<Context>(val);
+}
+
 template <bool IS_PACKED, typename Context, type, typename T,
           FMT_ENABLE_IF(!IS_PACKED)>
-inline auto make_arg(const T& value) -> basic_format_arg<Context> {
+FMT_CONSTEXPR inline auto make_arg(T&& value) -> basic_format_arg<Context> {
   return make_arg<Context>(value);
 }
 FMT_END_DETAIL_NAMESPACE
@@ -2025,14 +2043,22 @@ template <typename Context> class basic_format_args {
 // between clang and gcc on ARM (#1919).
 using format_args = basic_format_args<format_context>;
 
-// We cannot use enum classes as bit fields because of a gcc bug
-// https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414.
+// We cannot use enum classes as bit fields because of a gcc bug, so we put them
+// in namespaces instead (https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414).
+// Additionally, if an underlying type is specified, older gcc incorrectly warns
+// that the type is too small. Both bugs are fixed in gcc 9.3.
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 903
+#  define FMT_ENUM_UNDERLYING_TYPE(type)
+#else
+#  define FMT_ENUM_UNDERLYING_TYPE(type) : type
+#endif
 namespace align {
-enum type { none, left, right, center, numeric };
+enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, left, right, center,
+                                                  numeric};
 }
 using align_t = align::type;
 namespace sign {
-enum type { none, minus, plus, space };
+enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, minus, plus, space};
 }
 using sign_t = sign::type;
 
@@ -2082,7 +2108,8 @@ enum class presentation_type : unsigned char {
   general_upper,   // 'G'
   chr,             // 'c'
   string,          // 's'
-  pointer          // 'p'
+  pointer,         // 'p'
+  debug            // '?'
 };
 
 // Format specifiers for built-in and string types.
@@ -2241,13 +2268,12 @@ template <typename Char> constexpr bool is_ascii_letter(Char c) {
 
 // Converts a character to ASCII. Returns a number > 127 on conversion failure.
 template <typename Char, FMT_ENABLE_IF(std::is_integral<Char>::value)>
-constexpr auto to_ascii(Char value) -> Char {
-  return value;
+constexpr auto to_ascii(Char c) -> Char {
+  return c;
 }
 template <typename Char, FMT_ENABLE_IF(std::is_enum<Char>::value)>
-constexpr auto to_ascii(Char value) ->
-    typename std::underlying_type<Char>::type {
-  return value;
+constexpr auto to_ascii(Char c) -> underlying_t<Char> {
+  return c;
 }
 
 template <typename Char>
@@ -2312,7 +2338,7 @@ FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end,
   FMT_ASSERT(begin != end, "");
   auto align = align::none;
   auto p = begin + code_point_length(begin);
-  if (p >= end) p = begin;
+  if (end - p <= 0) p = begin;
   for (;;) {
     switch (to_ascii(*p)) {
     case '<':
@@ -2498,6 +2524,8 @@ FMT_CONSTEXPR auto parse_presentation_type(Char type) -> presentation_type {
     return presentation_type::string;
   case 'p':
     return presentation_type::pointer;
+  case '?':
+    return presentation_type::debug;
   default:
     return presentation_type::none;
   }
@@ -2645,21 +2673,21 @@ FMT_CONSTEXPR FMT_INLINE void parse_format_string(
     return;
   }
   struct writer {
-    FMT_CONSTEXPR void operator()(const Char* pbegin, const Char* pend) {
-      if (pbegin == pend) return;
+    FMT_CONSTEXPR void operator()(const Char* from, const Char* to) {
+      if (from == to) return;
       for (;;) {
         const Char* p = nullptr;
-        if (!find<IS_CONSTEXPR>(pbegin, pend, Char('}'), p))
-          return handler_.on_text(pbegin, pend);
+        if (!find<IS_CONSTEXPR>(from, to, Char('}'), p))
+          return handler_.on_text(from, to);
         ++p;
-        if (p == pend || *p != '}')
+        if (p == to || *p != '}')
           return handler_.on_error("unmatched '}' in format string");
-        handler_.on_text(pbegin, p);
-        pbegin = p + 1;
+        handler_.on_text(from, p);
+        from = p + 1;
       }
     }
     Handler& handler_;
-  } write{handler};
+  } write = {handler};
   while (begin != end) {
     // Doing two passes with memchr (one for '{' and another for '}') is up to
     // 2.5x faster than the naive one-pass implementation on big format strings.
@@ -2671,50 +2699,29 @@ FMT_CONSTEXPR FMT_INLINE void parse_format_string(
   }
 }
 
+template <typename T, bool = is_named_arg<T>::value> struct strip_named_arg {
+  using type = T;
+};
+template <typename T> struct strip_named_arg<T, true> {
+  using type = remove_cvref_t<decltype(T::value)>;
+};
+
 template <typename T, typename ParseContext>
 FMT_CONSTEXPR auto parse_format_specs(ParseContext& ctx)
     -> decltype(ctx.begin()) {
   using char_type = typename ParseContext::char_type;
   using context = buffer_context<char_type>;
+  using stripped_type = typename strip_named_arg<T>::type;
   using mapped_type = conditional_t<
       mapped_type_constant<T, context>::value != type::custom_type,
-      decltype(arg_mapper<context>().map(std::declval<const T&>())), T>;
+      decltype(arg_mapper<context>().map(std::declval<const T&>())),
+      stripped_type>;
   auto f = conditional_t<has_formatter<mapped_type, context>::value,
                          formatter<mapped_type, char_type>,
-                         fallback_formatter<T, char_type>>();
+                         fallback_formatter<stripped_type, char_type>>();
   return f.parse(ctx);
 }
 
-// A parse context with extra argument id checks. It is only used at compile
-// time because adding checks at runtime would introduce substantial overhead
-// and would be redundant since argument ids are checked when arguments are
-// retrieved anyway.
-template <typename Char, typename ErrorHandler = error_handler>
-class compile_parse_context
-    : public basic_format_parse_context<Char, ErrorHandler> {
- private:
-  int num_args_;
-  using base = basic_format_parse_context<Char, ErrorHandler>;
-
- public:
-  explicit FMT_CONSTEXPR compile_parse_context(
-      basic_string_view<Char> format_str,
-      int num_args = (std::numeric_limits<int>::max)(), ErrorHandler eh = {})
-      : base(format_str, eh), num_args_(num_args) {}
-
-  FMT_CONSTEXPR auto next_arg_id() -> int {
-    int id = base::next_arg_id();
-    if (id >= num_args_) this->on_error("argument not found");
-    return id;
-  }
-
-  FMT_CONSTEXPR void check_arg_id(int id) {
-    base::check_arg_id(id);
-    if (id >= num_args_) this->on_error("argument not found");
-  }
-  using base::check_arg_id;
-};
-
 template <typename ErrorHandler>
 FMT_CONSTEXPR void check_int_type_spec(presentation_type type,
                                        ErrorHandler&& eh) {
@@ -2727,7 +2734,8 @@ template <typename Char, typename ErrorHandler = error_handler>
 FMT_CONSTEXPR auto check_char_specs(const basic_format_specs<Char>& specs,
                                     ErrorHandler&& eh = {}) -> bool {
   if (specs.type != presentation_type::none &&
-      specs.type != presentation_type::chr) {
+      specs.type != presentation_type::chr &&
+      specs.type != presentation_type::debug) {
     check_int_type_spec(specs.type, eh);
     return false;
   }
@@ -2751,7 +2759,6 @@ struct float_specs {
   bool upper : 1;
   bool locale : 1;
   bool binary32 : 1;
-  bool fallback : 1;
   bool showpoint : 1;
 };
 
@@ -2811,7 +2818,8 @@ FMT_CONSTEXPR auto check_cstring_type_spec(presentation_type type,
 template <typename ErrorHandler = error_handler>
 FMT_CONSTEXPR void check_string_type_spec(presentation_type type,
                                           ErrorHandler&& eh = {}) {
-  if (type != presentation_type::none && type != presentation_type::string)
+  if (type != presentation_type::none && type != presentation_type::string &&
+      type != presentation_type::debug)
     eh.on_error("invalid type specifier");
 }
 
@@ -2845,7 +2853,8 @@ template <typename Handler> class specs_checker : public Handler {
   FMT_CONSTEXPR void on_sign(sign_t s) {
     require_numeric_argument();
     if (is_integral_type(arg_type_) && arg_type_ != type::int_type &&
-        arg_type_ != type::long_long_type && arg_type_ != type::char_type) {
+        arg_type_ != type::long_long_type && arg_type_ != type::int128_type &&
+        arg_type_ != type::char_type) {
       this->on_error("format specifier requires signed argument");
     }
     Handler::on_sign(s);
@@ -2874,7 +2883,7 @@ template <typename Handler> class specs_checker : public Handler {
 
 constexpr int invalid_arg_index = -1;
 
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <int N, typename T, typename... Args, typename Char>
 constexpr auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
   if constexpr (detail::is_statically_named_arg<T>()) {
@@ -2889,7 +2898,7 @@ constexpr auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
 
 template <typename... Args, typename Char>
 FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
   if constexpr (sizeof...(Args) > 0)
     return get_arg_index_by_name<0, Args...>(name);
 #endif
@@ -2900,20 +2909,25 @@ FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
 template <typename Char, typename ErrorHandler, typename... Args>
 class format_string_checker {
  private:
+  // In the future basic_format_parse_context will replace compile_parse_context
+  // here and will use is_constant_evaluated and downcasting to access the data
+  // needed for compile-time checks: https://godbolt.org/z/GvWzcTjh1.
   using parse_context_type = compile_parse_context<Char, ErrorHandler>;
-  enum { num_args = sizeof...(Args) };
+  static constexpr int num_args = sizeof...(Args);
 
   // Format specifier parsing function.
   using parse_func = const Char* (*)(parse_context_type&);
 
   parse_context_type context_;
-  parse_func parse_funcs_[num_args > 0 ? num_args : 1];
+  parse_func parse_funcs_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
+  type types_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
 
  public:
   explicit FMT_CONSTEXPR format_string_checker(
       basic_string_view<Char> format_str, ErrorHandler eh)
-      : context_(format_str, num_args, eh),
-        parse_funcs_{&parse_format_specs<Args, parse_context_type>...} {}
+      : context_(format_str, num_args, types_, eh),
+        parse_funcs_{&parse_format_specs<Args, parse_context_type>...},
+        types_{type_constant<Args, char>::value...} {}
 
   FMT_CONSTEXPR void on_text(const Char*, const Char*) {}
 
@@ -2922,7 +2936,7 @@ class format_string_checker {
     return context_.check_arg_id(id), id;
   }
   FMT_CONSTEXPR auto on_arg_id(basic_string_view<Char> id) -> int {
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
     auto index = get_arg_index_by_name<Args...>(id);
     if (index == invalid_arg_index) on_error("named argument is not found");
     return context_.check_arg_id(index), index;
@@ -2947,10 +2961,19 @@ class format_string_checker {
   }
 };
 
+// Reports a compile-time error if S is not a valid format string.
+template <typename..., typename S, FMT_ENABLE_IF(!is_compile_string<S>::value)>
+FMT_INLINE void check_format_string(const S&) {
+#ifdef FMT_ENFORCE_COMPILE_STRING
+  static_assert(is_compile_string<S>::value,
+                "FMT_ENFORCE_COMPILE_STRING requires all format strings to use "
+                "FMT_STRING.");
+#endif
+}
 template <typename... Args, typename S,
-          enable_if_t<(is_compile_string<S>::value), int>>
+          FMT_ENABLE_IF(is_compile_string<S>::value)>
 void check_format_string(S format_str) {
-  FMT_CONSTEXPR auto s = to_string_view(format_str);
+  FMT_CONSTEXPR auto s = basic_string_view<typename S::char_type>(format_str);
   using checker = format_string_checker<typename S::char_type, error_handler,
                                         remove_cvref_t<Args>...>;
   FMT_CONSTEXPR bool invalid_format =
@@ -3053,6 +3076,27 @@ struct formatter<T, Char,
       -> decltype(ctx.out());
 };
 
+#define FMT_FORMAT_AS(Type, Base)                                        \
+  template <typename Char>                                               \
+  struct formatter<Type, Char> : formatter<Base, Char> {                 \
+    template <typename FormatContext>                                    \
+    auto format(Type const& val, FormatContext& ctx) const               \
+        -> decltype(ctx.out()) {                                         \
+      return formatter<Base, Char>::format(static_cast<Base>(val), ctx); \
+    }                                                                    \
+  }
+
+FMT_FORMAT_AS(signed char, int);
+FMT_FORMAT_AS(unsigned char, unsigned);
+FMT_FORMAT_AS(short, int);
+FMT_FORMAT_AS(unsigned short, unsigned);
+FMT_FORMAT_AS(long, long long);
+FMT_FORMAT_AS(unsigned long, unsigned long long);
+FMT_FORMAT_AS(Char*, const Char*);
+FMT_FORMAT_AS(std::basic_string<Char>, basic_string_view<Char>);
+FMT_FORMAT_AS(std::nullptr_t, const void*);
+FMT_FORMAT_AS(detail::std_string_view<Char>, basic_string_view<Char>);
+
 template <typename Char> struct basic_runtime { basic_string_view<Char> str; };
 
 /** A compile-time format string. */
@@ -3088,10 +3132,8 @@ template <typename Char, typename... Args> class basic_format_string {
 
 #if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
 // Workaround broken conversion on older gcc.
-template <typename... Args> using format_string = string_view;
-template <typename S> auto runtime(const S& s) -> basic_string_view<char_t<S>> {
-  return s;
-}
+template <typename...> using format_string = string_view;
+inline auto runtime(string_view s) -> basic_string_view<char> { return s; }
 #else
 template <typename... Args>
 using format_string = basic_format_string<char, type_identity_t<Args>...>;
@@ -3105,9 +3147,7 @@ using format_string = basic_format_string<char, type_identity_t<Args>...>;
     fmt::print(fmt::runtime("{:d}"), "I am not a number");
   \endrst
  */
-template <typename S> auto runtime(const S& s) -> basic_runtime<char_t<S>> {
-  return {{s}};
-}
+inline auto runtime(string_view s) -> basic_runtime<char> { return {{s}}; }
 #endif
 
 FMT_API auto vformat(string_view fmt, format_args args) -> std::string;
diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h
index 3c0739a1ed..f44df01c5d 100644
--- a/src/fmt/format-inl.h
+++ b/src/fmt/format-inl.h
@@ -44,21 +44,8 @@ FMT_FUNC void throw_format_error(const char* message) {
   FMT_THROW(format_error(message));
 }
 
-#ifndef _MSC_VER
-#  define FMT_SNPRINTF snprintf
-#else  // _MSC_VER
-inline int fmt_snprintf(char* buffer, size_t size, const char* format, ...) {
-  va_list args;
-  va_start(args, format);
-  int result = vsnprintf_s(buffer, size, _TRUNCATE, format, args);
-  va_end(args);
-  return result;
-}
-#  define FMT_SNPRINTF fmt_snprintf
-#endif  // _MSC_VER
-
 FMT_FUNC void format_error_code(detail::buffer<char>& out, int error_code,
-                                string_view message) FMT_NOEXCEPT {
+                                string_view message) noexcept {
   // Report error code making sure that the output fits into
   // inline_buffer_size to avoid dynamic memory allocation and potential
   // bad_alloc.
@@ -81,7 +68,7 @@ FMT_FUNC void format_error_code(detail::buffer<char>& out, int error_code,
 }
 
 FMT_FUNC void report_error(format_func func, int error_code,
-                           const char* message) FMT_NOEXCEPT {
+                           const char* message) noexcept {
   memory_buffer full_message;
   func(full_message, error_code, message);
   // Don't use fwrite_fully because the latter may throw.
@@ -93,7 +80,8 @@ FMT_FUNC void report_error(format_func func, int error_code,
 inline void fwrite_fully(const void* ptr, size_t size, size_t count,
                          FILE* stream) {
   size_t written = std::fwrite(ptr, size, count, stream);
-  if (written < count) FMT_THROW(system_error(errno, "cannot write to file"));
+  if (written < count)
+    FMT_THROW(system_error(errno, FMT_STRING("cannot write to file")));
 }
 
 #ifndef FMT_STATIC_THOUSANDS_SEPARATOR
@@ -129,8 +117,8 @@ template <typename Char> FMT_FUNC Char decimal_point_impl(locale_ref) {
 #endif
 }  // namespace detail
 
-#if !FMT_MSC_VER
-FMT_API FMT_FUNC format_error::~format_error() FMT_NOEXCEPT = default;
+#if !FMT_MSC_VERSION
+FMT_API FMT_FUNC format_error::~format_error() noexcept = default;
 #endif
 
 FMT_FUNC std::system_error vsystem_error(int error_code, string_view format_str,
@@ -141,710 +129,31 @@ FMT_FUNC std::system_error vsystem_error(int error_code, string_view format_str,
 
 namespace detail {
 
-template <> FMT_FUNC int count_digits<4>(detail::fallback_uintptr n) {
-  // fallback_uintptr is always stored in little endian.
-  int i = static_cast<int>(sizeof(void*)) - 1;
-  while (i > 0 && n.value[i] == 0) --i;
-  auto char_digits = std::numeric_limits<unsigned char>::digits / 4;
-  return i >= 0 ? i * char_digits + count_digits<4, unsigned>(n.value[i]) : 1;
+template <typename F> inline bool operator==(basic_fp<F> x, basic_fp<F> y) {
+  return x.f == y.f && x.e == y.e;
 }
 
-// log10(2) = 0x0.4d104d427de7fbcc...
-static constexpr uint64_t log10_2_significand = 0x4d104d427de7fbcc;
-
-template <typename T = void> struct basic_impl_data {
-  // Normalized 64-bit significands of pow(10, k), for k = -348, -340, ..., 340.
-  // These are generated by support/compute-powers.py.
-  static constexpr uint64_t pow10_significands[87] = {
-      0xfa8fd5a0081c0288, 0xbaaee17fa23ebf76, 0x8b16fb203055ac76,
-      0xcf42894a5dce35ea, 0x9a6bb0aa55653b2d, 0xe61acf033d1a45df,
-      0xab70fe17c79ac6ca, 0xff77b1fcbebcdc4f, 0xbe5691ef416bd60c,
-      0x8dd01fad907ffc3c, 0xd3515c2831559a83, 0x9d71ac8fada6c9b5,
-      0xea9c227723ee8bcb, 0xaecc49914078536d, 0x823c12795db6ce57,
-      0xc21094364dfb5637, 0x9096ea6f3848984f, 0xd77485cb25823ac7,
-      0xa086cfcd97bf97f4, 0xef340a98172aace5, 0xb23867fb2a35b28e,
-      0x84c8d4dfd2c63f3b, 0xc5dd44271ad3cdba, 0x936b9fcebb25c996,
-      0xdbac6c247d62a584, 0xa3ab66580d5fdaf6, 0xf3e2f893dec3f126,
-      0xb5b5ada8aaff80b8, 0x87625f056c7c4a8b, 0xc9bcff6034c13053,
-      0x964e858c91ba2655, 0xdff9772470297ebd, 0xa6dfbd9fb8e5b88f,
-      0xf8a95fcf88747d94, 0xb94470938fa89bcf, 0x8a08f0f8bf0f156b,
-      0xcdb02555653131b6, 0x993fe2c6d07b7fac, 0xe45c10c42a2b3b06,
-      0xaa242499697392d3, 0xfd87b5f28300ca0e, 0xbce5086492111aeb,
-      0x8cbccc096f5088cc, 0xd1b71758e219652c, 0x9c40000000000000,
-      0xe8d4a51000000000, 0xad78ebc5ac620000, 0x813f3978f8940984,
-      0xc097ce7bc90715b3, 0x8f7e32ce7bea5c70, 0xd5d238a4abe98068,
-      0x9f4f2726179a2245, 0xed63a231d4c4fb27, 0xb0de65388cc8ada8,
-      0x83c7088e1aab65db, 0xc45d1df942711d9a, 0x924d692ca61be758,
-      0xda01ee641a708dea, 0xa26da3999aef774a, 0xf209787bb47d6b85,
-      0xb454e4a179dd1877, 0x865b86925b9bc5c2, 0xc83553c5c8965d3d,
-      0x952ab45cfa97a0b3, 0xde469fbd99a05fe3, 0xa59bc234db398c25,
-      0xf6c69a72a3989f5c, 0xb7dcbf5354e9bece, 0x88fcf317f22241e2,
-      0xcc20ce9bd35c78a5, 0x98165af37b2153df, 0xe2a0b5dc971f303a,
-      0xa8d9d1535ce3b396, 0xfb9b7cd9a4a7443c, 0xbb764c4ca7a44410,
-      0x8bab8eefb6409c1a, 0xd01fef10a657842c, 0x9b10a4e5e9913129,
-      0xe7109bfba19c0c9d, 0xac2820d9623bf429, 0x80444b5e7aa7cf85,
-      0xbf21e44003acdd2d, 0x8e679c2f5e44ff8f, 0xd433179d9c8cb841,
-      0x9e19db92b4e31ba9, 0xeb96bf6ebadf77d9, 0xaf87023b9bf0ee6b,
-  };
-
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
-#  pragma GCC diagnostic push
-#  pragma GCC diagnostic ignored "-Wnarrowing"
-#endif
-  // Binary exponents of pow(10, k), for k = -348, -340, ..., 340, corresponding
-  // to significands above.
-  static constexpr int16_t pow10_exponents[87] = {
-      -1220, -1193, -1166, -1140, -1113, -1087, -1060, -1034, -1007, -980, -954,
-      -927,  -901,  -874,  -847,  -821,  -794,  -768,  -741,  -715,  -688, -661,
-      -635,  -608,  -582,  -555,  -529,  -502,  -475,  -449,  -422,  -396, -369,
-      -343,  -316,  -289,  -263,  -236,  -210,  -183,  -157,  -130,  -103, -77,
-      -50,   -24,   3,     30,    56,    83,    109,   136,   162,   189,  216,
-      242,   269,   295,   322,   348,   375,   402,   428,   455,   481,  508,
-      534,   561,   588,   614,   641,   667,   694,   720,   747,   774,  800,
-      827,   853,   880,   907,   933,   960,   986,   1013,  1039,  1066};
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
-#  pragma GCC diagnostic pop
-#endif
-
-  static constexpr uint64_t power_of_10_64[20] = {
-      1, FMT_POWERS_OF_10(1ULL), FMT_POWERS_OF_10(1000000000ULL),
-      10000000000000000000ULL};
-};
-
-// This is a struct rather than an alias to avoid shadowing warnings in gcc.
-struct impl_data : basic_impl_data<> {};
-
-#if __cplusplus < 201703L
-template <typename T>
-constexpr uint64_t basic_impl_data<T>::pow10_significands[];
-template <typename T> constexpr int16_t basic_impl_data<T>::pow10_exponents[];
-template <typename T> constexpr uint64_t basic_impl_data<T>::power_of_10_64[];
-#endif
-
-template <typename T> struct bits {
-  static FMT_CONSTEXPR_DECL const int value =
-      static_cast<int>(sizeof(T) * std::numeric_limits<unsigned char>::digits);
-};
-
-// Returns the number of significand bits in Float excluding the implicit bit.
-template <typename Float> constexpr int num_significand_bits() {
-  // Subtract 1 to account for an implicit most significant bit in the
-  // normalized form.
-  return std::numeric_limits<Float>::digits - 1;
+// Compilers should be able to optimize this into the ror instruction.
+FMT_CONSTEXPR inline uint32_t rotr(uint32_t n, uint32_t r) noexcept {
+  r &= 31;
+  return (n >> r) | (n << (32 - r));
+}
+FMT_CONSTEXPR inline uint64_t rotr(uint64_t n, uint32_t r) noexcept {
+  r &= 63;
+  return (n >> r) | (n << (64 - r));
 }
 
-// A floating-point number f * pow(2, e).
-struct fp {
-  uint64_t f;
-  int e;
-
-  static constexpr const int num_significand_bits = bits<decltype(f)>::value;
-
-  constexpr fp() : f(0), e(0) {}
-  constexpr fp(uint64_t f_val, int e_val) : f(f_val), e(e_val) {}
-
-  // Constructs fp from an IEEE754 floating-point number. It is a template to
-  // prevent compile errors on systems where n is not IEEE754.
-  template <typename Float> explicit FMT_CONSTEXPR fp(Float n) { assign(n); }
-
-  template <typename Float>
-  using is_supported = bool_constant<sizeof(Float) == sizeof(uint64_t) ||
-                                     sizeof(Float) == sizeof(uint32_t)>;
-
-  // Assigns d to this and return true iff predecessor is closer than successor.
-  template <typename Float, FMT_ENABLE_IF(is_supported<Float>::value)>
-  FMT_CONSTEXPR bool assign(Float n) {
-    // Assume float is in the format [sign][exponent][significand].
-    const int num_float_significand_bits =
-        detail::num_significand_bits<Float>();
-    const uint64_t implicit_bit = 1ULL << num_float_significand_bits;
-    const uint64_t significand_mask = implicit_bit - 1;
-    constexpr bool is_double = sizeof(Float) == sizeof(uint64_t);
-    auto u = bit_cast<conditional_t<is_double, uint64_t, uint32_t>>(n);
-    f = u & significand_mask;
-    const uint64_t exponent_mask = (~0ULL >> 1) & ~significand_mask;
-    int biased_e =
-        static_cast<int>((u & exponent_mask) >> num_float_significand_bits);
-    // The predecessor is closer if n is a normalized power of 2 (f == 0) other
-    // than the smallest normalized number (biased_e > 1).
-    bool is_predecessor_closer = f == 0 && biased_e > 1;
-    if (biased_e != 0)
-      f += implicit_bit;
-    else
-      biased_e = 1;  // Subnormals use biased exponent 1 (min exponent).
-    const int exponent_bias = std::numeric_limits<Float>::max_exponent - 1;
-    e = biased_e - exponent_bias - num_float_significand_bits;
-    return is_predecessor_closer;
-  }
-
-  template <typename Float, FMT_ENABLE_IF(!is_supported<Float>::value)>
-  bool assign(Float) {
-    FMT_ASSERT(false, "");
-    return false;
-  }
-};
-
-// Normalizes the value converted from double and multiplied by (1 << SHIFT).
-template <int SHIFT = 0> FMT_CONSTEXPR fp normalize(fp value) {
-  // Handle subnormals.
-  const uint64_t implicit_bit = 1ULL << num_significand_bits<double>();
-  const auto shifted_implicit_bit = implicit_bit << SHIFT;
-  while ((value.f & shifted_implicit_bit) == 0) {
-    value.f <<= 1;
-    --value.e;
-  }
-  // Subtract 1 to account for hidden bit.
-  const auto offset =
-      fp::num_significand_bits - num_significand_bits<double>() - SHIFT - 1;
-  value.f <<= offset;
-  value.e -= offset;
-  return value;
-}
-
-inline bool operator==(fp x, fp y) { return x.f == y.f && x.e == y.e; }
-
-// Computes lhs * rhs / pow(2, 64) rounded to nearest with half-up tie breaking.
-FMT_CONSTEXPR inline uint64_t multiply(uint64_t lhs, uint64_t rhs) {
-#if FMT_USE_INT128
-  auto product = static_cast<__uint128_t>(lhs) * rhs;
-  auto f = static_cast<uint64_t>(product >> 64);
-  return (static_cast<uint64_t>(product) & (1ULL << 63)) != 0 ? f + 1 : f;
-#else
-  // Multiply 32-bit parts of significands.
-  uint64_t mask = (1ULL << 32) - 1;
-  uint64_t a = lhs >> 32, b = lhs & mask;
-  uint64_t c = rhs >> 32, d = rhs & mask;
-  uint64_t ac = a * c, bc = b * c, ad = a * d, bd = b * d;
-  // Compute mid 64-bit of result and round.
-  uint64_t mid = (bd >> 32) + (ad & mask) + (bc & mask) + (1U << 31);
-  return ac + (ad >> 32) + (bc >> 32) + (mid >> 32);
-#endif
-}
-
-FMT_CONSTEXPR inline fp operator*(fp x, fp y) {
-  return {multiply(x.f, y.f), x.e + y.e + 64};
-}
-
-// Returns a cached power of 10 `c_k = c_k.f * pow(2, c_k.e)` such that its
-// (binary) exponent satisfies `min_exponent <= c_k.e <= min_exponent + 28`.
-FMT_CONSTEXPR inline fp get_cached_power(int min_exponent,
-                                         int& pow10_exponent) {
-  const int shift = 32;
-  const auto significand = static_cast<int64_t>(log10_2_significand);
-  int index = static_cast<int>(
-      ((min_exponent + fp::num_significand_bits - 1) * (significand >> shift) +
-       ((int64_t(1) << shift) - 1))  // ceil
-      >> 32                          // arithmetic shift
-  );
-  // Decimal exponent of the first (smallest) cached power of 10.
-  const int first_dec_exp = -348;
-  // Difference between 2 consecutive decimal exponents in cached powers of 10.
-  const int dec_exp_step = 8;
-  index = (index - first_dec_exp - 1) / dec_exp_step + 1;
-  pow10_exponent = first_dec_exp + index * dec_exp_step;
-  return {impl_data::pow10_significands[index],
-          impl_data::pow10_exponents[index]};
-}
-
-// A simple accumulator to hold the sums of terms in bigint::square if uint128_t
-// is not available.
-struct accumulator {
-  uint64_t lower;
-  uint64_t upper;
-
-  constexpr accumulator() : lower(0), upper(0) {}
-  constexpr explicit operator uint32_t() const {
-    return static_cast<uint32_t>(lower);
-  }
-
-  FMT_CONSTEXPR void operator+=(uint64_t n) {
-    lower += n;
-    if (lower < n) ++upper;
-  }
-  FMT_CONSTEXPR void operator>>=(int shift) {
-    FMT_ASSERT(shift == 32, "");
-    (void)shift;
-    lower = (upper << 32) | (lower >> 32);
-    upper >>= 32;
-  }
-};
-
-class bigint {
- private:
-  // A bigint is stored as an array of bigits (big digits), with bigit at index
-  // 0 being the least significant one.
-  using bigit = uint32_t;
-  using double_bigit = uint64_t;
-  enum { bigits_capacity = 32 };
-  basic_memory_buffer<bigit, bigits_capacity> bigits_;
-  int exp_;
-
-  FMT_CONSTEXPR20 bigit operator[](int index) const {
-    return bigits_[to_unsigned(index)];
-  }
-  FMT_CONSTEXPR20 bigit& operator[](int index) {
-    return bigits_[to_unsigned(index)];
-  }
-
-  static FMT_CONSTEXPR_DECL const int bigit_bits = bits<bigit>::value;
-
-  friend struct formatter<bigint>;
-
-  FMT_CONSTEXPR20 void subtract_bigits(int index, bigit other, bigit& borrow) {
-    auto result = static_cast<double_bigit>((*this)[index]) - other - borrow;
-    (*this)[index] = static_cast<bigit>(result);
-    borrow = static_cast<bigit>(result >> (bigit_bits * 2 - 1));
-  }
-
-  FMT_CONSTEXPR20 void remove_leading_zeros() {
-    int num_bigits = static_cast<int>(bigits_.size()) - 1;
-    while (num_bigits > 0 && (*this)[num_bigits] == 0) --num_bigits;
-    bigits_.resize(to_unsigned(num_bigits + 1));
-  }
-
-  // Computes *this -= other assuming aligned bigints and *this >= other.
-  FMT_CONSTEXPR20 void subtract_aligned(const bigint& other) {
-    FMT_ASSERT(other.exp_ >= exp_, "unaligned bigints");
-    FMT_ASSERT(compare(*this, other) >= 0, "");
-    bigit borrow = 0;
-    int i = other.exp_ - exp_;
-    for (size_t j = 0, n = other.bigits_.size(); j != n; ++i, ++j)
-      subtract_bigits(i, other.bigits_[j], borrow);
-    while (borrow > 0) subtract_bigits(i, 0, borrow);
-    remove_leading_zeros();
-  }
-
-  FMT_CONSTEXPR20 void multiply(uint32_t value) {
-    const double_bigit wide_value = value;
-    bigit carry = 0;
-    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
-      double_bigit result = bigits_[i] * wide_value + carry;
-      bigits_[i] = static_cast<bigit>(result);
-      carry = static_cast<bigit>(result >> bigit_bits);
-    }
-    if (carry != 0) bigits_.push_back(carry);
-  }
-
-  FMT_CONSTEXPR20 void multiply(uint64_t value) {
-    const bigit mask = ~bigit(0);
-    const double_bigit lower = value & mask;
-    const double_bigit upper = value >> bigit_bits;
-    double_bigit carry = 0;
-    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
-      double_bigit result = bigits_[i] * lower + (carry & mask);
-      carry =
-          bigits_[i] * upper + (result >> bigit_bits) + (carry >> bigit_bits);
-      bigits_[i] = static_cast<bigit>(result);
-    }
-    while (carry != 0) {
-      bigits_.push_back(carry & mask);
-      carry >>= bigit_bits;
-    }
-  }
-
- public:
-  FMT_CONSTEXPR20 bigint() : exp_(0) {}
-  explicit bigint(uint64_t n) { assign(n); }
-  FMT_CONSTEXPR20 ~bigint() {
-    FMT_ASSERT(bigits_.capacity() <= bigits_capacity, "");
-  }
-
-  bigint(const bigint&) = delete;
-  void operator=(const bigint&) = delete;
-
-  FMT_CONSTEXPR20 void assign(const bigint& other) {
-    auto size = other.bigits_.size();
-    bigits_.resize(size);
-    auto data = other.bigits_.data();
-    std::copy(data, data + size, make_checked(bigits_.data(), size));
-    exp_ = other.exp_;
-  }
-
-  FMT_CONSTEXPR20 void assign(uint64_t n) {
-    size_t num_bigits = 0;
-    do {
-      bigits_[num_bigits++] = n & ~bigit(0);
-      n >>= bigit_bits;
-    } while (n != 0);
-    bigits_.resize(num_bigits);
-    exp_ = 0;
-  }
-
-  FMT_CONSTEXPR20 int num_bigits() const {
-    return static_cast<int>(bigits_.size()) + exp_;
-  }
-
-  FMT_NOINLINE FMT_CONSTEXPR20 bigint& operator<<=(int shift) {
-    FMT_ASSERT(shift >= 0, "");
-    exp_ += shift / bigit_bits;
-    shift %= bigit_bits;
-    if (shift == 0) return *this;
-    bigit carry = 0;
-    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
-      bigit c = bigits_[i] >> (bigit_bits - shift);
-      bigits_[i] = (bigits_[i] << shift) + carry;
-      carry = c;
-    }
-    if (carry != 0) bigits_.push_back(carry);
-    return *this;
-  }
-
-  template <typename Int> FMT_CONSTEXPR20 bigint& operator*=(Int value) {
-    FMT_ASSERT(value > 0, "");
-    multiply(uint32_or_64_or_128_t<Int>(value));
-    return *this;
-  }
-
-  friend FMT_CONSTEXPR20 int compare(const bigint& lhs, const bigint& rhs) {
-    int num_lhs_bigits = lhs.num_bigits(), num_rhs_bigits = rhs.num_bigits();
-    if (num_lhs_bigits != num_rhs_bigits)
-      return num_lhs_bigits > num_rhs_bigits ? 1 : -1;
-    int i = static_cast<int>(lhs.bigits_.size()) - 1;
-    int j = static_cast<int>(rhs.bigits_.size()) - 1;
-    int end = i - j;
-    if (end < 0) end = 0;
-    for (; i >= end; --i, --j) {
-      bigit lhs_bigit = lhs[i], rhs_bigit = rhs[j];
-      if (lhs_bigit != rhs_bigit) return lhs_bigit > rhs_bigit ? 1 : -1;
-    }
-    if (i != j) return i > j ? 1 : -1;
-    return 0;
-  }
-
-  // Returns compare(lhs1 + lhs2, rhs).
-  friend FMT_CONSTEXPR20 int add_compare(const bigint& lhs1, const bigint& lhs2,
-                                         const bigint& rhs) {
-    int max_lhs_bigits = (std::max)(lhs1.num_bigits(), lhs2.num_bigits());
-    int num_rhs_bigits = rhs.num_bigits();
-    if (max_lhs_bigits + 1 < num_rhs_bigits) return -1;
-    if (max_lhs_bigits > num_rhs_bigits) return 1;
-    auto get_bigit = [](const bigint& n, int i) -> bigit {
-      return i >= n.exp_ && i < n.num_bigits() ? n[i - n.exp_] : 0;
-    };
-    double_bigit borrow = 0;
-    int min_exp = (std::min)((std::min)(lhs1.exp_, lhs2.exp_), rhs.exp_);
-    for (int i = num_rhs_bigits - 1; i >= min_exp; --i) {
-      double_bigit sum =
-          static_cast<double_bigit>(get_bigit(lhs1, i)) + get_bigit(lhs2, i);
-      bigit rhs_bigit = get_bigit(rhs, i);
-      if (sum > rhs_bigit + borrow) return 1;
-      borrow = rhs_bigit + borrow - sum;
-      if (borrow > 1) return -1;
-      borrow <<= bigit_bits;
-    }
-    return borrow != 0 ? -1 : 0;
-  }
-
-  // Assigns pow(10, exp) to this bigint.
-  FMT_CONSTEXPR20 void assign_pow10(int exp) {
-    FMT_ASSERT(exp >= 0, "");
-    if (exp == 0) return assign(1);
-    // Find the top bit.
-    int bitmask = 1;
-    while (exp >= bitmask) bitmask <<= 1;
-    bitmask >>= 1;
-    // pow(10, exp) = pow(5, exp) * pow(2, exp). First compute pow(5, exp) by
-    // repeated squaring and multiplication.
-    assign(5);
-    bitmask >>= 1;
-    while (bitmask != 0) {
-      square();
-      if ((exp & bitmask) != 0) *this *= 5;
-      bitmask >>= 1;
-    }
-    *this <<= exp;  // Multiply by pow(2, exp) by shifting.
-  }
-
-  FMT_CONSTEXPR20 void square() {
-    int num_bigits = static_cast<int>(bigits_.size());
-    int num_result_bigits = 2 * num_bigits;
-    basic_memory_buffer<bigit, bigits_capacity> n(std::move(bigits_));
-    bigits_.resize(to_unsigned(num_result_bigits));
-    using accumulator_t = conditional_t<FMT_USE_INT128, uint128_t, accumulator>;
-    auto sum = accumulator_t();
-    for (int bigit_index = 0; bigit_index < num_bigits; ++bigit_index) {
-      // Compute bigit at position bigit_index of the result by adding
-      // cross-product terms n[i] * n[j] such that i + j == bigit_index.
-      for (int i = 0, j = bigit_index; j >= 0; ++i, --j) {
-        // Most terms are multiplied twice which can be optimized in the future.
-        sum += static_cast<double_bigit>(n[i]) * n[j];
-      }
-      (*this)[bigit_index] = static_cast<bigit>(sum);
-      sum >>= bits<bigit>::value;  // Compute the carry.
-    }
-    // Do the same for the top half.
-    for (int bigit_index = num_bigits; bigit_index < num_result_bigits;
-         ++bigit_index) {
-      for (int j = num_bigits - 1, i = bigit_index - j; i < num_bigits;)
-        sum += static_cast<double_bigit>(n[i++]) * n[j--];
-      (*this)[bigit_index] = static_cast<bigit>(sum);
-      sum >>= bits<bigit>::value;
-    }
-    remove_leading_zeros();
-    exp_ *= 2;
-  }
-
-  // If this bigint has a bigger exponent than other, adds trailing zero to make
-  // exponents equal. This simplifies some operations such as subtraction.
-  FMT_CONSTEXPR20 void align(const bigint& other) {
-    int exp_difference = exp_ - other.exp_;
-    if (exp_difference <= 0) return;
-    int num_bigits = static_cast<int>(bigits_.size());
-    bigits_.resize(to_unsigned(num_bigits + exp_difference));
-    for (int i = num_bigits - 1, j = i + exp_difference; i >= 0; --i, --j)
-      bigits_[j] = bigits_[i];
-    std::uninitialized_fill_n(bigits_.data(), exp_difference, 0);
-    exp_ -= exp_difference;
-  }
-
-  // Divides this bignum by divisor, assigning the remainder to this and
-  // returning the quotient.
-  FMT_CONSTEXPR20 int divmod_assign(const bigint& divisor) {
-    FMT_ASSERT(this != &divisor, "");
-    if (compare(*this, divisor) < 0) return 0;
-    FMT_ASSERT(divisor.bigits_[divisor.bigits_.size() - 1u] != 0, "");
-    align(divisor);
-    int quotient = 0;
-    do {
-      subtract_aligned(divisor);
-      ++quotient;
-    } while (compare(*this, divisor) >= 0);
-    return quotient;
-  }
-};
-
-enum class round_direction { unknown, up, down };
-
-// Given the divisor (normally a power of 10), the remainder = v % divisor for
-// some number v and the error, returns whether v should be rounded up, down, or
-// whether the rounding direction can't be determined due to error.
-// error should be less than divisor / 2.
-FMT_CONSTEXPR inline round_direction get_round_direction(uint64_t divisor,
-                                                         uint64_t remainder,
-                                                         uint64_t error) {
-  FMT_ASSERT(remainder < divisor, "");  // divisor - remainder won't overflow.
-  FMT_ASSERT(error < divisor, "");      // divisor - error won't overflow.
-  FMT_ASSERT(error < divisor - error, "");  // error * 2 won't overflow.
-  // Round down if (remainder + error) * 2 <= divisor.
-  if (remainder <= divisor - remainder && error * 2 <= divisor - remainder * 2)
-    return round_direction::down;
-  // Round up if (remainder - error) * 2 >= divisor.
-  if (remainder >= error &&
-      remainder - error >= divisor - (remainder - error)) {
-    return round_direction::up;
-  }
-  return round_direction::unknown;
-}
-
-namespace digits {
-enum result {
-  more,  // Generate more digits.
-  done,  // Done generating digits.
-  error  // Digit generation cancelled due to an error.
-};
-}
-
-struct gen_digits_handler {
-  char* buf;
-  int size;
-  int precision;
-  int exp10;
-  bool fixed;
-
-  FMT_CONSTEXPR digits::result on_digit(char digit, uint64_t divisor,
-                                        uint64_t remainder, uint64_t error,
-                                        bool integral) {
-    FMT_ASSERT(remainder < divisor, "");
-    buf[size++] = digit;
-    if (!integral && error >= remainder) return digits::error;
-    if (size < precision) return digits::more;
-    if (!integral) {
-      // Check if error * 2 < divisor with overflow prevention.
-      // The check is not needed for the integral part because error = 1
-      // and divisor > (1 << 32) there.
-      if (error >= divisor || error >= divisor - error) return digits::error;
-    } else {
-      FMT_ASSERT(error == 1 && divisor > 2, "");
-    }
-    auto dir = get_round_direction(divisor, remainder, error);
-    if (dir != round_direction::up)
-      return dir == round_direction::down ? digits::done : digits::error;
-    ++buf[size - 1];
-    for (int i = size - 1; i > 0 && buf[i] > '9'; --i) {
-      buf[i] = '0';
-      ++buf[i - 1];
-    }
-    if (buf[0] > '9') {
-      buf[0] = '1';
-      if (fixed)
-        buf[size++] = '0';
-      else
-        ++exp10;
-    }
-    return digits::done;
-  }
-};
-
-// Generates output using the Grisu digit-gen algorithm.
-// error: the size of the region (lower, upper) outside of which numbers
-// definitely do not round to value (Delta in Grisu3).
-FMT_INLINE FMT_CONSTEXPR20 digits::result grisu_gen_digits(
-    fp value, uint64_t error, int& exp, gen_digits_handler& handler) {
-  const fp one(1ULL << -value.e, value.e);
-  // The integral part of scaled value (p1 in Grisu) = value / one. It cannot be
-  // zero because it contains a product of two 64-bit numbers with MSB set (due
-  // to normalization) - 1, shifted right by at most 60 bits.
-  auto integral = static_cast<uint32_t>(value.f >> -one.e);
-  FMT_ASSERT(integral != 0, "");
-  FMT_ASSERT(integral == value.f >> -one.e, "");
-  // The fractional part of scaled value (p2 in Grisu) c = value % one.
-  uint64_t fractional = value.f & (one.f - 1);
-  exp = count_digits(integral);  // kappa in Grisu.
-  // Non-fixed formats require at least one digit and no precision adjustment.
-  if (handler.fixed) {
-    // Adjust fixed precision by exponent because it is relative to decimal
-    // point.
-    int precision_offset = exp + handler.exp10;
-    if (precision_offset > 0 &&
-        handler.precision > max_value<int>() - precision_offset) {
-      FMT_THROW(format_error("number is too big"));
-    }
-    handler.precision += precision_offset;
-    // Check if precision is satisfied just by leading zeros, e.g.
-    // format("{:.2f}", 0.001) gives "0.00" without generating any digits.
-    if (handler.precision <= 0) {
-      if (handler.precision < 0) return digits::done;
-      // Divide by 10 to prevent overflow.
-      uint64_t divisor = impl_data::power_of_10_64[exp - 1] << -one.e;
-      auto dir = get_round_direction(divisor, value.f / 10, error * 10);
-      if (dir == round_direction::unknown) return digits::error;
-      handler.buf[handler.size++] = dir == round_direction::up ? '1' : '0';
-      return digits::done;
-    }
-  }
-  // Generate digits for the integral part. This can produce up to 10 digits.
-  do {
-    uint32_t digit = 0;
-    auto divmod_integral = [&](uint32_t divisor) {
-      digit = integral / divisor;
-      integral %= divisor;
-    };
-    // This optimization by Milo Yip reduces the number of integer divisions by
-    // one per iteration.
-    switch (exp) {
-    case 10:
-      divmod_integral(1000000000);
-      break;
-    case 9:
-      divmod_integral(100000000);
-      break;
-    case 8:
-      divmod_integral(10000000);
-      break;
-    case 7:
-      divmod_integral(1000000);
-      break;
-    case 6:
-      divmod_integral(100000);
-      break;
-    case 5:
-      divmod_integral(10000);
-      break;
-    case 4:
-      divmod_integral(1000);
-      break;
-    case 3:
-      divmod_integral(100);
-      break;
-    case 2:
-      divmod_integral(10);
-      break;
-    case 1:
-      digit = integral;
-      integral = 0;
-      break;
-    default:
-      FMT_ASSERT(false, "invalid number of digits");
-    }
-    --exp;
-    auto remainder = (static_cast<uint64_t>(integral) << -one.e) + fractional;
-    auto result = handler.on_digit(static_cast<char>('0' + digit),
-                                   impl_data::power_of_10_64[exp] << -one.e,
-                                   remainder, error, true);
-    if (result != digits::more) return result;
-  } while (exp > 0);
-  // Generate digits for the fractional part.
-  for (;;) {
-    fractional *= 10;
-    error *= 10;
-    char digit = static_cast<char>('0' + (fractional >> -one.e));
-    fractional &= one.f - 1;
-    --exp;
-    auto result = handler.on_digit(digit, one.f, fractional, error, false);
-    if (result != digits::more) return result;
-  }
-}
-
-// A 128-bit integer type used internally,
-struct uint128_wrapper {
-  uint128_wrapper() = default;
-
-#if FMT_USE_INT128
-  uint128_t internal_;
-
-  constexpr uint128_wrapper(uint64_t high, uint64_t low) FMT_NOEXCEPT
-      : internal_{static_cast<uint128_t>(low) |
-                  (static_cast<uint128_t>(high) << 64)} {}
-
-  constexpr uint128_wrapper(uint128_t u) : internal_{u} {}
-
-  constexpr uint64_t high() const FMT_NOEXCEPT {
-    return uint64_t(internal_ >> 64);
-  }
-  constexpr uint64_t low() const FMT_NOEXCEPT { return uint64_t(internal_); }
-
-  uint128_wrapper& operator+=(uint64_t n) FMT_NOEXCEPT {
-    internal_ += n;
-    return *this;
-  }
-#else
-  uint64_t high_;
-  uint64_t low_;
-
-  constexpr uint128_wrapper(uint64_t high, uint64_t low) FMT_NOEXCEPT
-      : high_{high},
-        low_{low} {}
-
-  constexpr uint64_t high() const FMT_NOEXCEPT { return high_; }
-  constexpr uint64_t low() const FMT_NOEXCEPT { return low_; }
-
-  uint128_wrapper& operator+=(uint64_t n) FMT_NOEXCEPT {
-#  if defined(_MSC_VER) && defined(_M_X64)
-    unsigned char carry = _addcarry_u64(0, low_, n, &low_);
-    _addcarry_u64(carry, high_, 0, &high_);
-    return *this;
-#  else
-    uint64_t sum = low_ + n;
-    high_ += (sum < low_ ? 1 : 0);
-    low_ = sum;
-    return *this;
-#  endif
-  }
-#endif
-};
-
-// Implementation of Dragonbox algorithm: https://github.com/jk-jeon/dragonbox.
-namespace dragonbox {
 // Computes 128-bit result of multiplication of two 64-bit unsigned integers.
-inline uint128_wrapper umul128(uint64_t x, uint64_t y) FMT_NOEXCEPT {
+inline uint128_fallback umul128(uint64_t x, uint64_t y) noexcept {
 #if FMT_USE_INT128
-  return static_cast<uint128_t>(x) * static_cast<uint128_t>(y);
+  auto p = static_cast<uint128_opt>(x) * static_cast<uint128_opt>(y);
+  return {static_cast<uint64_t>(p >> 64), static_cast<uint64_t>(p)};
 #elif defined(_MSC_VER) && defined(_M_X64)
-  uint128_wrapper result;
-  result.low_ = _umul128(x, y, &result.high_);
+  auto result = uint128_fallback();
+  result.lo_ = _umul128(x, y, &result.hi_);
   return result;
 #else
-  const uint64_t mask = (uint64_t(1) << 32) - uint64_t(1);
+  const uint64_t mask = static_cast<uint64_t>(max_value<uint32_t>());
 
   uint64_t a = x >> 32;
   uint64_t b = x & mask;
@@ -863,10 +172,12 @@ inline uint128_wrapper umul128(uint64_t x, uint64_t y) FMT_NOEXCEPT {
 #endif
 }
 
+// Implementation of Dragonbox algorithm: https://github.com/jk-jeon/dragonbox.
+namespace dragonbox {
 // Computes upper 64 bits of multiplication of two 64-bit unsigned integers.
-inline uint64_t umul128_upper64(uint64_t x, uint64_t y) FMT_NOEXCEPT {
+inline uint64_t umul128_upper64(uint64_t x, uint64_t y) noexcept {
 #if FMT_USE_INT128
-  auto p = static_cast<uint128_t>(x) * static_cast<uint128_t>(y);
+  auto p = static_cast<uint128_opt>(x) * static_cast<uint128_opt>(y);
   return static_cast<uint64_t>(p >> 64);
 #elif defined(_MSC_VER) && defined(_M_X64)
   return __umulh(x, y);
@@ -875,190 +186,105 @@ inline uint64_t umul128_upper64(uint64_t x, uint64_t y) FMT_NOEXCEPT {
 #endif
 }
 
-// Computes upper 64 bits of multiplication of a 64-bit unsigned integer and a
+// Computes upper 128 bits of multiplication of a 64-bit unsigned integer and a
 // 128-bit unsigned integer.
-inline uint64_t umul192_upper64(uint64_t x, uint128_wrapper y) FMT_NOEXCEPT {
-  uint128_wrapper g0 = umul128(x, y.high());
-  g0 += umul128_upper64(x, y.low());
-  return g0.high();
+inline uint128_fallback umul192_upper128(uint64_t x,
+                                         uint128_fallback y) noexcept {
+  uint128_fallback r = umul128(x, y.high());
+  r += umul128_upper64(x, y.low());
+  return r;
 }
 
-// Computes upper 32 bits of multiplication of a 32-bit unsigned integer and a
+// Computes upper 64 bits of multiplication of a 32-bit unsigned integer and a
 // 64-bit unsigned integer.
-inline uint32_t umul96_upper32(uint32_t x, uint64_t y) FMT_NOEXCEPT {
-  return static_cast<uint32_t>(umul128_upper64(x, y));
+inline uint64_t umul96_upper64(uint32_t x, uint64_t y) noexcept {
+  return umul128_upper64(static_cast<uint64_t>(x) << 32, y);
 }
 
-// Computes middle 64 bits of multiplication of a 64-bit unsigned integer and a
+// Computes lower 128 bits of multiplication of a 64-bit unsigned integer and a
 // 128-bit unsigned integer.
-inline uint64_t umul192_middle64(uint64_t x, uint128_wrapper y) FMT_NOEXCEPT {
-  uint64_t g01 = x * y.high();
-  uint64_t g10 = umul128_upper64(x, y.low());
-  return g01 + g10;
+inline uint128_fallback umul192_lower128(uint64_t x,
+                                         uint128_fallback y) noexcept {
+  uint64_t high = x * y.high();
+  uint128_fallback high_low = umul128(x, y.low());
+  return {high + high_low.high(), high_low.low()};
 }
 
 // Computes lower 64 bits of multiplication of a 32-bit unsigned integer and a
 // 64-bit unsigned integer.
-inline uint64_t umul96_lower64(uint32_t x, uint64_t y) FMT_NOEXCEPT {
+inline uint64_t umul96_lower64(uint32_t x, uint64_t y) noexcept {
   return x * y;
 }
 
-// Computes floor(log10(pow(2, e))) for e in [-1700, 1700] using the method from
-// https://fmt.dev/papers/Grisu-Exact.pdf#page=5, section 3.4.
-inline int floor_log10_pow2(int e) FMT_NOEXCEPT {
-  FMT_ASSERT(e <= 1700 && e >= -1700, "too large exponent");
-  const int shift = 22;
-  return (e * static_cast<int>(log10_2_significand >> (64 - shift))) >> shift;
+// Computes floor(log10(pow(2, e))) for e in [-2620, 2620] using the method from
+// https://fmt.dev/papers/Dragonbox.pdf#page=28, section 6.1.
+inline int floor_log10_pow2(int e) noexcept {
+  FMT_ASSERT(e <= 2620 && e >= -2620, "too large exponent");
+  static_assert((-1 >> 1) == -1, "right shift is not arithmetic");
+  return (e * 315653) >> 20;
 }
 
 // Various fast log computations.
-inline int floor_log2_pow10(int e) FMT_NOEXCEPT {
+inline int floor_log2_pow10(int e) noexcept {
   FMT_ASSERT(e <= 1233 && e >= -1233, "too large exponent");
-  const uint64_t log2_10_integer_part = 3;
-  const uint64_t log2_10_fractional_digits = 0x5269e12f346e2bf9;
-  const int shift_amount = 19;
-  return (e * static_cast<int>(
-                  (log2_10_integer_part << shift_amount) |
-                  (log2_10_fractional_digits >> (64 - shift_amount)))) >>
-         shift_amount;
+  return (e * 1741647) >> 19;
 }
-inline int floor_log10_pow2_minus_log10_4_over_3(int e) FMT_NOEXCEPT {
-  FMT_ASSERT(e <= 1700 && e >= -1700, "too large exponent");
-  const uint64_t log10_4_over_3_fractional_digits = 0x1ffbfc2bbc780375;
-  const int shift_amount = 22;
-  return (e * static_cast<int>(log10_2_significand >> (64 - shift_amount)) -
-          static_cast<int>(log10_4_over_3_fractional_digits >>
-                           (64 - shift_amount))) >>
-         shift_amount;
+inline int floor_log10_pow2_minus_log10_4_over_3(int e) noexcept {
+  FMT_ASSERT(e <= 2936 && e >= -2985, "too large exponent");
+  return (e * 631305 - 261663) >> 21;
 }
 
-// Returns true iff x is divisible by pow(2, exp).
-inline bool divisible_by_power_of_2(uint32_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp >= 1, "");
-  FMT_ASSERT(x != 0, "");
-#ifdef FMT_BUILTIN_CTZ
-  return FMT_BUILTIN_CTZ(x) >= exp;
-#else
-  return exp < num_bits<uint32_t>() && x == ((x >> exp) << exp);
-#endif
-}
-inline bool divisible_by_power_of_2(uint64_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp >= 1, "");
-  FMT_ASSERT(x != 0, "");
-#ifdef FMT_BUILTIN_CTZLL
-  return FMT_BUILTIN_CTZLL(x) >= exp;
-#else
-  return exp < num_bits<uint64_t>() && x == ((x >> exp) << exp);
-#endif
-}
+static constexpr struct {
+  uint32_t divisor;
+  int shift_amount;
+} div_small_pow10_infos[] = {{10, 16}, {100, 16}};
 
-// Table entry type for divisibility test.
-template <typename T> struct divtest_table_entry {
-  T mod_inv;
-  T max_quotient;
-};
-
-// Returns true iff x is divisible by pow(5, exp).
-inline bool divisible_by_power_of_5(uint32_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp <= 10, "too large exponent");
-  static constexpr const divtest_table_entry<uint32_t> divtest_table[] = {
-      {0x00000001, 0xffffffff}, {0xcccccccd, 0x33333333},
-      {0xc28f5c29, 0x0a3d70a3}, {0x26e978d5, 0x020c49ba},
-      {0x3afb7e91, 0x0068db8b}, {0x0bcbe61d, 0x0014f8b5},
-      {0x68c26139, 0x000431bd}, {0xae8d46a5, 0x0000d6bf},
-      {0x22e90e21, 0x00002af3}, {0x3a2e9c6d, 0x00000897},
-      {0x3ed61f49, 0x000001b7}};
-  return x * divtest_table[exp].mod_inv <= divtest_table[exp].max_quotient;
-}
-inline bool divisible_by_power_of_5(uint64_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp <= 23, "too large exponent");
-  static constexpr const divtest_table_entry<uint64_t> divtest_table[] = {
-      {0x0000000000000001, 0xffffffffffffffff},
-      {0xcccccccccccccccd, 0x3333333333333333},
-      {0x8f5c28f5c28f5c29, 0x0a3d70a3d70a3d70},
-      {0x1cac083126e978d5, 0x020c49ba5e353f7c},
-      {0xd288ce703afb7e91, 0x0068db8bac710cb2},
-      {0x5d4e8fb00bcbe61d, 0x0014f8b588e368f0},
-      {0x790fb65668c26139, 0x000431bde82d7b63},
-      {0xe5032477ae8d46a5, 0x0000d6bf94d5e57a},
-      {0xc767074b22e90e21, 0x00002af31dc46118},
-      {0x8e47ce423a2e9c6d, 0x0000089705f4136b},
-      {0x4fa7f60d3ed61f49, 0x000001b7cdfd9d7b},
-      {0x0fee64690c913975, 0x00000057f5ff85e5},
-      {0x3662e0e1cf503eb1, 0x000000119799812d},
-      {0xa47a2cf9f6433fbd, 0x0000000384b84d09},
-      {0x54186f653140a659, 0x00000000b424dc35},
-      {0x7738164770402145, 0x0000000024075f3d},
-      {0xe4a4d1417cd9a041, 0x000000000734aca5},
-      {0xc75429d9e5c5200d, 0x000000000170ef54},
-      {0xc1773b91fac10669, 0x000000000049c977},
-      {0x26b172506559ce15, 0x00000000000ec1e4},
-      {0xd489e3a9addec2d1, 0x000000000002f394},
-      {0x90e860bb892c8d5d, 0x000000000000971d},
-      {0x502e79bf1b6f4f79, 0x0000000000001e39},
-      {0xdcd618596be30fe5, 0x000000000000060b}};
-  return x * divtest_table[exp].mod_inv <= divtest_table[exp].max_quotient;
-}
-
-#define LAMMPS_WORKAROUND_FOR_DPCXX 1
-// Replaces n by floor(n / pow(5, N)) returning true if and only if n is
-// divisible by pow(5, N).
-// Precondition: n <= 2 * pow(5, N + 1).
+// Replaces n by floor(n / pow(10, N)) returning true if and only if n is
+// divisible by pow(10, N).
+// Precondition: n <= pow(10, N + 1).
 template <int N>
-bool check_divisibility_and_divide_by_pow5(uint32_t& n) FMT_NOEXCEPT {
-#if defined(LAMMPS_WORKAROUND_FOR_DPCXX)
-  struct infos1 {
-    uint32_t magic_number;
-    int bits_for_comparison;
-    uint32_t threshold;
-    int shift_amount;
-  };
-  static constexpr infos1 infos[] = {{0xcccd, 16, 0x3333, 18}, {0xa429, 8, 0x0a, 20}};
-#else
-  static constexpr struct {
-    uint32_t magic_number;
-    int bits_for_comparison;
-    uint32_t threshold;
-    int shift_amount;
-  } infos[] = {{0xcccd, 16, 0x3333, 18}, {0xa429, 8, 0x0a, 20}};
-#endif
-  constexpr auto info = infos[N - 1];
-  n *= info.magic_number;
-  const uint32_t comparison_mask = (1u << info.bits_for_comparison) - 1;
-  bool result = (n & comparison_mask) <= info.threshold;
+bool check_divisibility_and_divide_by_pow10(uint32_t& n) noexcept {
+  // The numbers below are chosen such that:
+  //   1. floor(n/d) = floor(nm / 2^k) where d=10 or d=100,
+  //   2. nm mod 2^k < m if and only if n is divisible by d,
+  // where m is magic_number, k is shift_amount
+  // and d is divisor.
+  //
+  // Item 1 is a common technique of replacing division by a constant with
+  // multiplication, see e.g. "Division by Invariant Integers Using
+  // Multiplication" by Granlund and Montgomery (1994). magic_number (m) is set
+  // to ceil(2^k/d) for large enough k.
+  // The idea for item 2 originates from Schubfach.
+  constexpr auto info = div_small_pow10_infos[N - 1];
+  FMT_ASSERT(n <= info.divisor * 10, "n is too large");
+  constexpr uint32_t magic_number =
+      (1u << info.shift_amount) / info.divisor + 1;
+  n *= magic_number;
+  const uint32_t comparison_mask = (1u << info.shift_amount) - 1;
+  bool result = (n & comparison_mask) < magic_number;
   n >>= info.shift_amount;
   return result;
 }
 
 // Computes floor(n / pow(10, N)) for small n and N.
 // Precondition: n <= pow(10, N + 1).
-template <int N> uint32_t small_division_by_pow10(uint32_t n) FMT_NOEXCEPT {
-#if defined(LAMMPS_WORKAROUND_FOR_DPCXX)
-  struct infos2 {
-    uint32_t magic_number;
-    int shift_amount;
-    uint32_t divisor_times_10;
-  };
-  static constexpr infos2 infos[] = {{0xcccd, 19, 100}, {0xa3d8, 22, 1000}};
-#else
-  static constexpr struct {
-    uint32_t magic_number;
-    int shift_amount;
-    uint32_t divisor_times_10;
-  } infos[] = {{0xcccd, 19, 100}, {0xa3d8, 22, 1000}};
-#endif
-  constexpr auto info = infos[N - 1];
-  FMT_ASSERT(n <= info.divisor_times_10, "n is too large");
-  return n * info.magic_number >> info.shift_amount;
+template <int N> uint32_t small_division_by_pow10(uint32_t n) noexcept {
+  constexpr auto info = div_small_pow10_infos[N - 1];
+  FMT_ASSERT(n <= info.divisor * 10, "n is too large");
+  constexpr uint32_t magic_number =
+      (1u << info.shift_amount) / info.divisor + 1;
+  return (n * magic_number) >> info.shift_amount;
 }
 
 // Computes floor(n / 10^(kappa + 1)) (float)
-inline uint32_t divide_by_10_to_kappa_plus_1(uint32_t n) FMT_NOEXCEPT {
-  return n / float_info<float>::big_divisor;
+inline uint32_t divide_by_10_to_kappa_plus_1(uint32_t n) noexcept {
+  // 1374389535 = ceil(2^37/100)
+  return static_cast<uint32_t>((static_cast<uint64_t>(n) * 1374389535) >> 37);
 }
 // Computes floor(n / 10^(kappa + 1)) (double)
-inline uint64_t divide_by_10_to_kappa_plus_1(uint64_t n) FMT_NOEXCEPT {
-  return umul128_upper64(n, 0x83126e978d4fdf3c) >> 9;
+inline uint64_t divide_by_10_to_kappa_plus_1(uint64_t n) noexcept {
+  // 2361183241434822607 = ceil(2^(64+7)/1000)
+  return umul128_upper64(n, 2361183241434822607ull) >> 7;
 }
 
 // Various subroutines using pow10 cache
@@ -1068,7 +294,7 @@ template <> struct cache_accessor<float> {
   using carrier_uint = float_info<float>::carrier_uint;
   using cache_entry_type = uint64_t;
 
-  static uint64_t get_cached_power(int k) FMT_NOEXCEPT {
+  static uint64_t get_cached_power(int k) noexcept {
     FMT_ASSERT(k >= float_info<float>::min_k && k <= float_info<float>::max_k,
                "k is out of range");
     static constexpr const uint64_t pow10_significands[] = {
@@ -1091,54 +317,65 @@ template <> struct cache_accessor<float> {
         0xb1a2bc2ec5000000, 0xde0b6b3a76400000, 0x8ac7230489e80000,
         0xad78ebc5ac620000, 0xd8d726b7177a8000, 0x878678326eac9000,
         0xa968163f0a57b400, 0xd3c21bcecceda100, 0x84595161401484a0,
-        0xa56fa5b99019a5c8, 0xcecb8f27f4200f3a, 0x813f3978f8940984,
-        0xa18f07d736b90be5, 0xc9f2c9cd04674ede, 0xfc6f7c4045812296,
-        0x9dc5ada82b70b59d, 0xc5371912364ce305, 0xf684df56c3e01bc6,
-        0x9a130b963a6c115c, 0xc097ce7bc90715b3, 0xf0bdc21abb48db20,
-        0x96769950b50d88f4, 0xbc143fa4e250eb31, 0xeb194f8e1ae525fd,
-        0x92efd1b8d0cf37be, 0xb7abc627050305ad, 0xe596b7b0c643c719,
-        0x8f7e32ce7bea5c6f, 0xb35dbf821ae4f38b, 0xe0352f62a19e306e};
+        0xa56fa5b99019a5c8, 0xcecb8f27f4200f3a, 0x813f3978f8940985,
+        0xa18f07d736b90be6, 0xc9f2c9cd04674edf, 0xfc6f7c4045812297,
+        0x9dc5ada82b70b59e, 0xc5371912364ce306, 0xf684df56c3e01bc7,
+        0x9a130b963a6c115d, 0xc097ce7bc90715b4, 0xf0bdc21abb48db21,
+        0x96769950b50d88f5, 0xbc143fa4e250eb32, 0xeb194f8e1ae525fe,
+        0x92efd1b8d0cf37bf, 0xb7abc627050305ae, 0xe596b7b0c643c71a,
+        0x8f7e32ce7bea5c70, 0xb35dbf821ae4f38c, 0xe0352f62a19e306f};
     return pow10_significands[k - float_info<float>::min_k];
   }
 
-  static carrier_uint compute_mul(carrier_uint u,
-                                  const cache_entry_type& cache) FMT_NOEXCEPT {
-    return umul96_upper32(u, cache);
+  struct compute_mul_result {
+    carrier_uint result;
+    bool is_integer;
+  };
+  struct compute_mul_parity_result {
+    bool parity;
+    bool is_integer;
+  };
+
+  static compute_mul_result compute_mul(
+      carrier_uint u, const cache_entry_type& cache) noexcept {
+    auto r = umul96_upper64(u, cache);
+    return {static_cast<carrier_uint>(r >> 32),
+            static_cast<carrier_uint>(r) == 0};
   }
 
   static uint32_t compute_delta(const cache_entry_type& cache,
-                                int beta_minus_1) FMT_NOEXCEPT {
-    return static_cast<uint32_t>(cache >> (64 - 1 - beta_minus_1));
+                                int beta) noexcept {
+    return static_cast<uint32_t>(cache >> (64 - 1 - beta));
   }
 
-  static bool compute_mul_parity(carrier_uint two_f,
-                                 const cache_entry_type& cache,
-                                 int beta_minus_1) FMT_NOEXCEPT {
-    FMT_ASSERT(beta_minus_1 >= 1, "");
-    FMT_ASSERT(beta_minus_1 < 64, "");
+  static compute_mul_parity_result compute_mul_parity(
+      carrier_uint two_f, const cache_entry_type& cache, int beta) noexcept {
+    FMT_ASSERT(beta >= 1, "");
+    FMT_ASSERT(beta < 64, "");
 
-    return ((umul96_lower64(two_f, cache) >> (64 - beta_minus_1)) & 1) != 0;
+    auto r = umul96_lower64(two_f, cache);
+    return {((r >> (64 - beta)) & 1) != 0,
+            static_cast<uint32_t>(r >> (32 - beta)) == 0};
   }
 
   static carrier_uint compute_left_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return static_cast<carrier_uint>(
-        (cache - (cache >> (float_info<float>::significand_bits + 2))) >>
-        (64 - float_info<float>::significand_bits - 1 - beta_minus_1));
+        (cache - (cache >> (num_significand_bits<float>() + 2))) >>
+        (64 - num_significand_bits<float>() - 1 - beta));
   }
 
   static carrier_uint compute_right_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return static_cast<carrier_uint>(
-        (cache + (cache >> (float_info<float>::significand_bits + 1))) >>
-        (64 - float_info<float>::significand_bits - 1 - beta_minus_1));
+        (cache + (cache >> (num_significand_bits<float>() + 1))) >>
+        (64 - num_significand_bits<float>() - 1 - beta));
   }
 
   static carrier_uint compute_round_up_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return (static_cast<carrier_uint>(
-                cache >>
-                (64 - float_info<float>::significand_bits - 2 - beta_minus_1)) +
+                cache >> (64 - num_significand_bits<float>() - 2 - beta)) +
             1) /
            2;
   }
@@ -1146,13 +383,13 @@ template <> struct cache_accessor<float> {
 
 template <> struct cache_accessor<double> {
   using carrier_uint = float_info<double>::carrier_uint;
-  using cache_entry_type = uint128_wrapper;
+  using cache_entry_type = uint128_fallback;
 
-  static uint128_wrapper get_cached_power(int k) FMT_NOEXCEPT {
+  static uint128_fallback get_cached_power(int k) noexcept {
     FMT_ASSERT(k >= float_info<double>::min_k && k <= float_info<double>::max_k,
                "k is out of range");
 
-    static constexpr const uint128_wrapper pow10_significands[] = {
+    static constexpr const uint128_fallback pow10_significands[] = {
 #if FMT_USE_FULL_CACHE_DRAGONBOX
       {0xff77b1fcbebcdc4f, 0x25e8e89c13bb0f7b},
       {0x9faacf3df73609b1, 0x77b191618c54e9ad},
@@ -1502,278 +739,278 @@ template <> struct cache_accessor<double> {
       {0x85a36366eb71f041, 0x47a6da2b7f864750},
       {0xa70c3c40a64e6c51, 0x999090b65f67d924},
       {0xd0cf4b50cfe20765, 0xfff4b4e3f741cf6d},
-      {0x82818f1281ed449f, 0xbff8f10e7a8921a4},
-      {0xa321f2d7226895c7, 0xaff72d52192b6a0d},
-      {0xcbea6f8ceb02bb39, 0x9bf4f8a69f764490},
-      {0xfee50b7025c36a08, 0x02f236d04753d5b4},
-      {0x9f4f2726179a2245, 0x01d762422c946590},
-      {0xc722f0ef9d80aad6, 0x424d3ad2b7b97ef5},
-      {0xf8ebad2b84e0d58b, 0xd2e0898765a7deb2},
-      {0x9b934c3b330c8577, 0x63cc55f49f88eb2f},
-      {0xc2781f49ffcfa6d5, 0x3cbf6b71c76b25fb},
-      {0xf316271c7fc3908a, 0x8bef464e3945ef7a},
-      {0x97edd871cfda3a56, 0x97758bf0e3cbb5ac},
-      {0xbde94e8e43d0c8ec, 0x3d52eeed1cbea317},
-      {0xed63a231d4c4fb27, 0x4ca7aaa863ee4bdd},
-      {0x945e455f24fb1cf8, 0x8fe8caa93e74ef6a},
-      {0xb975d6b6ee39e436, 0xb3e2fd538e122b44},
-      {0xe7d34c64a9c85d44, 0x60dbbca87196b616},
-      {0x90e40fbeea1d3a4a, 0xbc8955e946fe31cd},
-      {0xb51d13aea4a488dd, 0x6babab6398bdbe41},
-      {0xe264589a4dcdab14, 0xc696963c7eed2dd1},
-      {0x8d7eb76070a08aec, 0xfc1e1de5cf543ca2},
-      {0xb0de65388cc8ada8, 0x3b25a55f43294bcb},
-      {0xdd15fe86affad912, 0x49ef0eb713f39ebe},
-      {0x8a2dbf142dfcc7ab, 0x6e3569326c784337},
-      {0xacb92ed9397bf996, 0x49c2c37f07965404},
-      {0xd7e77a8f87daf7fb, 0xdc33745ec97be906},
-      {0x86f0ac99b4e8dafd, 0x69a028bb3ded71a3},
-      {0xa8acd7c0222311bc, 0xc40832ea0d68ce0c},
-      {0xd2d80db02aabd62b, 0xf50a3fa490c30190},
-      {0x83c7088e1aab65db, 0x792667c6da79e0fa},
-      {0xa4b8cab1a1563f52, 0x577001b891185938},
-      {0xcde6fd5e09abcf26, 0xed4c0226b55e6f86},
-      {0x80b05e5ac60b6178, 0x544f8158315b05b4},
-      {0xa0dc75f1778e39d6, 0x696361ae3db1c721},
-      {0xc913936dd571c84c, 0x03bc3a19cd1e38e9},
-      {0xfb5878494ace3a5f, 0x04ab48a04065c723},
-      {0x9d174b2dcec0e47b, 0x62eb0d64283f9c76},
-      {0xc45d1df942711d9a, 0x3ba5d0bd324f8394},
-      {0xf5746577930d6500, 0xca8f44ec7ee36479},
-      {0x9968bf6abbe85f20, 0x7e998b13cf4e1ecb},
-      {0xbfc2ef456ae276e8, 0x9e3fedd8c321a67e},
-      {0xefb3ab16c59b14a2, 0xc5cfe94ef3ea101e},
-      {0x95d04aee3b80ece5, 0xbba1f1d158724a12},
-      {0xbb445da9ca61281f, 0x2a8a6e45ae8edc97},
-      {0xea1575143cf97226, 0xf52d09d71a3293bd},
-      {0x924d692ca61be758, 0x593c2626705f9c56},
-      {0xb6e0c377cfa2e12e, 0x6f8b2fb00c77836c},
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+      {0xe498f455c38b997a, 0x0b6dfb9c0f956448},
+      {0x8edf98b59a373fec, 0x4724bd4189bd5ead},
+      {0xb2977ee300c50fe7, 0x58edec91ec2cb658},
+      {0xdf3d5e9bc0f653e1, 0x2f2967b66737e3ee},
+      {0x8b865b215899f46c, 0xbd79e0d20082ee75},
+      {0xae67f1e9aec07187, 0xecd8590680a3aa12},
+      {0xda01ee641a708de9, 0xe80e6f4820cc9496},
+      {0x884134fe908658b2, 0x3109058d147fdcde},
+      {0xaa51823e34a7eede, 0xbd4b46f0599fd416},
+      {0xd4e5e2cdc1d1ea96, 0x6c9e18ac7007c91b},
+      {0x850fadc09923329e, 0x03e2cf6bc604ddb1},
+      {0xa6539930bf6bff45, 0x84db8346b786151d},
+      {0xcfe87f7cef46ff16, 0xe612641865679a64},
+      {0x81f14fae158c5f6e, 0x4fcb7e8f3f60c07f},
+      {0xa26da3999aef7749, 0xe3be5e330f38f09e},
+      {0xcb090c8001ab551c, 0x5cadf5bfd3072cc6},
+      {0xfdcb4fa002162a63, 0x73d9732fc7c8f7f7},
+      {0x9e9f11c4014dda7e, 0x2867e7fddcdd9afb},
+      {0xc646d63501a1511d, 0xb281e1fd541501b9},
+      {0xf7d88bc24209a565, 0x1f225a7ca91a4227},
+      {0x9ae757596946075f, 0x3375788de9b06959},
+      {0xc1a12d2fc3978937, 0x0052d6b1641c83af},
+      {0xf209787bb47d6b84, 0xc0678c5dbd23a49b},
+      {0x9745eb4d50ce6332, 0xf840b7ba963646e1},
+      {0xbd176620a501fbff, 0xb650e5a93bc3d899},
+      {0xec5d3fa8ce427aff, 0xa3e51f138ab4cebf},
+      {0x93ba47c980e98cdf, 0xc66f336c36b10138},
+      {0xb8a8d9bbe123f017, 0xb80b0047445d4185},
+      {0xe6d3102ad96cec1d, 0xa60dc059157491e6},
+      {0x9043ea1ac7e41392, 0x87c89837ad68db30},
+      {0xb454e4a179dd1877, 0x29babe4598c311fc},
+      {0xe16a1dc9d8545e94, 0xf4296dd6fef3d67b},
+      {0x8ce2529e2734bb1d, 0x1899e4a65f58660d},
+      {0xb01ae745b101e9e4, 0x5ec05dcff72e7f90},
+      {0xdc21a1171d42645d, 0x76707543f4fa1f74},
+      {0x899504ae72497eba, 0x6a06494a791c53a9},
+      {0xabfa45da0edbde69, 0x0487db9d17636893},
+      {0xd6f8d7509292d603, 0x45a9d2845d3c42b7},
+      {0x865b86925b9bc5c2, 0x0b8a2392ba45a9b3},
+      {0xa7f26836f282b732, 0x8e6cac7768d7141f},
+      {0xd1ef0244af2364ff, 0x3207d795430cd927},
+      {0x8335616aed761f1f, 0x7f44e6bd49e807b9},
+      {0xa402b9c5a8d3a6e7, 0x5f16206c9c6209a7},
+      {0xcd036837130890a1, 0x36dba887c37a8c10},
+      {0x802221226be55a64, 0xc2494954da2c978a},
+      {0xa02aa96b06deb0fd, 0xf2db9baa10b7bd6d},
+      {0xc83553c5c8965d3d, 0x6f92829494e5acc8},
+      {0xfa42a8b73abbf48c, 0xcb772339ba1f17fa},
+      {0x9c69a97284b578d7, 0xff2a760414536efc},
+      {0xc38413cf25e2d70d, 0xfef5138519684abb},
+      {0xf46518c2ef5b8cd1, 0x7eb258665fc25d6a},
+      {0x98bf2f79d5993802, 0xef2f773ffbd97a62},
+      {0xbeeefb584aff8603, 0xaafb550ffacfd8fb},
+      {0xeeaaba2e5dbf6784, 0x95ba2a53f983cf39},
+      {0x952ab45cfa97a0b2, 0xdd945a747bf26184},
+      {0xba756174393d88df, 0x94f971119aeef9e5},
+      {0xe912b9d1478ceb17, 0x7a37cd5601aab85e},
+      {0x91abb422ccb812ee, 0xac62e055c10ab33b},
+      {0xb616a12b7fe617aa, 0x577b986b314d600a},
+      {0xe39c49765fdf9d94, 0xed5a7e85fda0b80c},
+      {0x8e41ade9fbebc27d, 0x14588f13be847308},
+      {0xb1d219647ae6b31c, 0x596eb2d8ae258fc9},
+      {0xde469fbd99a05fe3, 0x6fca5f8ed9aef3bc},
+      {0x8aec23d680043bee, 0x25de7bb9480d5855},
+      {0xada72ccc20054ae9, 0xaf561aa79a10ae6b},
+      {0xd910f7ff28069da4, 0x1b2ba1518094da05},
+      {0x87aa9aff79042286, 0x90fb44d2f05d0843},
+      {0xa99541bf57452b28, 0x353a1607ac744a54},
+      {0xd3fa922f2d1675f2, 0x42889b8997915ce9},
+      {0x847c9b5d7c2e09b7, 0x69956135febada12},
+      {0xa59bc234db398c25, 0x43fab9837e699096},
+      {0xcf02b2c21207ef2e, 0x94f967e45e03f4bc},
+      {0x8161afb94b44f57d, 0x1d1be0eebac278f6},
+      {0xa1ba1ba79e1632dc, 0x6462d92a69731733},
+      {0xca28a291859bbf93, 0x7d7b8f7503cfdcff},
+      {0xfcb2cb35e702af78, 0x5cda735244c3d43f},
+      {0x9defbf01b061adab, 0x3a0888136afa64a8},
+      {0xc56baec21c7a1916, 0x088aaa1845b8fdd1},
+      {0xf6c69a72a3989f5b, 0x8aad549e57273d46},
+      {0x9a3c2087a63f6399, 0x36ac54e2f678864c},
+      {0xc0cb28a98fcf3c7f, 0x84576a1bb416a7de},
+      {0xf0fdf2d3f3c30b9f, 0x656d44a2a11c51d6},
+      {0x969eb7c47859e743, 0x9f644ae5a4b1b326},
+      {0xbc4665b596706114, 0x873d5d9f0dde1fef},
+      {0xeb57ff22fc0c7959, 0xa90cb506d155a7eb},
+      {0x9316ff75dd87cbd8, 0x09a7f12442d588f3},
+      {0xb7dcbf5354e9bece, 0x0c11ed6d538aeb30},
+      {0xe5d3ef282a242e81, 0x8f1668c8a86da5fb},
+      {0x8fa475791a569d10, 0xf96e017d694487bd},
+      {0xb38d92d760ec4455, 0x37c981dcc395a9ad},
+      {0xe070f78d3927556a, 0x85bbe253f47b1418},
+      {0x8c469ab843b89562, 0x93956d7478ccec8f},
+      {0xaf58416654a6babb, 0x387ac8d1970027b3},
+      {0xdb2e51bfe9d0696a, 0x06997b05fcc0319f},
+      {0x88fcf317f22241e2, 0x441fece3bdf81f04},
+      {0xab3c2fddeeaad25a, 0xd527e81cad7626c4},
+      {0xd60b3bd56a5586f1, 0x8a71e223d8d3b075},
+      {0x85c7056562757456, 0xf6872d5667844e4a},
+      {0xa738c6bebb12d16c, 0xb428f8ac016561dc},
+      {0xd106f86e69d785c7, 0xe13336d701beba53},
+      {0x82a45b450226b39c, 0xecc0024661173474},
+      {0xa34d721642b06084, 0x27f002d7f95d0191},
+      {0xcc20ce9bd35c78a5, 0x31ec038df7b441f5},
+      {0xff290242c83396ce, 0x7e67047175a15272},
+      {0x9f79a169bd203e41, 0x0f0062c6e984d387},
+      {0xc75809c42c684dd1, 0x52c07b78a3e60869},
+      {0xf92e0c3537826145, 0xa7709a56ccdf8a83},
+      {0x9bbcc7a142b17ccb, 0x88a66076400bb692},
+      {0xc2abf989935ddbfe, 0x6acff893d00ea436},
+      {0xf356f7ebf83552fe, 0x0583f6b8c4124d44},
+      {0x98165af37b2153de, 0xc3727a337a8b704b},
+      {0xbe1bf1b059e9a8d6, 0x744f18c0592e4c5d},
+      {0xeda2ee1c7064130c, 0x1162def06f79df74},
+      {0x9485d4d1c63e8be7, 0x8addcb5645ac2ba9},
+      {0xb9a74a0637ce2ee1, 0x6d953e2bd7173693},
+      {0xe8111c87c5c1ba99, 0xc8fa8db6ccdd0438},
+      {0x910ab1d4db9914a0, 0x1d9c9892400a22a3},
+      {0xb54d5e4a127f59c8, 0x2503beb6d00cab4c},
+      {0xe2a0b5dc971f303a, 0x2e44ae64840fd61e},
+      {0x8da471a9de737e24, 0x5ceaecfed289e5d3},
+      {0xb10d8e1456105dad, 0x7425a83e872c5f48},
+      {0xdd50f1996b947518, 0xd12f124e28f7771a},
+      {0x8a5296ffe33cc92f, 0x82bd6b70d99aaa70},
+      {0xace73cbfdc0bfb7b, 0x636cc64d1001550c},
+      {0xd8210befd30efa5a, 0x3c47f7e05401aa4f},
+      {0x8714a775e3e95c78, 0x65acfaec34810a72},
+      {0xa8d9d1535ce3b396, 0x7f1839a741a14d0e},
+      {0xd31045a8341ca07c, 0x1ede48111209a051},
+      {0x83ea2b892091e44d, 0x934aed0aab460433},
+      {0xa4e4b66b68b65d60, 0xf81da84d56178540},
+      {0xce1de40642e3f4b9, 0x36251260ab9d668f},
+      {0x80d2ae83e9ce78f3, 0xc1d72b7c6b42601a},
+      {0xa1075a24e4421730, 0xb24cf65b8612f820},
+      {0xc94930ae1d529cfc, 0xdee033f26797b628},
+      {0xfb9b7cd9a4a7443c, 0x169840ef017da3b2},
+      {0x9d412e0806e88aa5, 0x8e1f289560ee864f},
+      {0xc491798a08a2ad4e, 0xf1a6f2bab92a27e3},
+      {0xf5b5d7ec8acb58a2, 0xae10af696774b1dc},
+      {0x9991a6f3d6bf1765, 0xacca6da1e0a8ef2a},
+      {0xbff610b0cc6edd3f, 0x17fd090a58d32af4},
+      {0xeff394dcff8a948e, 0xddfc4b4cef07f5b1},
+      {0x95f83d0a1fb69cd9, 0x4abdaf101564f98f},
+      {0xbb764c4ca7a4440f, 0x9d6d1ad41abe37f2},
+      {0xea53df5fd18d5513, 0x84c86189216dc5ee},
+      {0x92746b9be2f8552c, 0x32fd3cf5b4e49bb5},
+      {0xb7118682dbb66a77, 0x3fbc8c33221dc2a2},
+      {0xe4d5e82392a40515, 0x0fabaf3feaa5334b},
+      {0x8f05b1163ba6832d, 0x29cb4d87f2a7400f},
+      {0xb2c71d5bca9023f8, 0x743e20e9ef511013},
+      {0xdf78e4b2bd342cf6, 0x914da9246b255417},
+      {0x8bab8eefb6409c1a, 0x1ad089b6c2f7548f},
+      {0xae9672aba3d0c320, 0xa184ac2473b529b2},
+      {0xda3c0f568cc4f3e8, 0xc9e5d72d90a2741f},
+      {0x8865899617fb1871, 0x7e2fa67c7a658893},
+      {0xaa7eebfb9df9de8d, 0xddbb901b98feeab8},
+      {0xd51ea6fa85785631, 0x552a74227f3ea566},
+      {0x8533285c936b35de, 0xd53a88958f872760},
+      {0xa67ff273b8460356, 0x8a892abaf368f138},
+      {0xd01fef10a657842c, 0x2d2b7569b0432d86},
+      {0x8213f56a67f6b29b, 0x9c3b29620e29fc74},
+      {0xa298f2c501f45f42, 0x8349f3ba91b47b90},
+      {0xcb3f2f7642717713, 0x241c70a936219a74},
+      {0xfe0efb53d30dd4d7, 0xed238cd383aa0111},
+      {0x9ec95d1463e8a506, 0xf4363804324a40ab},
+      {0xc67bb4597ce2ce48, 0xb143c6053edcd0d6},
+      {0xf81aa16fdc1b81da, 0xdd94b7868e94050b},
+      {0x9b10a4e5e9913128, 0xca7cf2b4191c8327},
+      {0xc1d4ce1f63f57d72, 0xfd1c2f611f63a3f1},
+      {0xf24a01a73cf2dccf, 0xbc633b39673c8ced},
+      {0x976e41088617ca01, 0xd5be0503e085d814},
+      {0xbd49d14aa79dbc82, 0x4b2d8644d8a74e19},
+      {0xec9c459d51852ba2, 0xddf8e7d60ed1219f},
+      {0x93e1ab8252f33b45, 0xcabb90e5c942b504},
+      {0xb8da1662e7b00a17, 0x3d6a751f3b936244},
+      {0xe7109bfba19c0c9d, 0x0cc512670a783ad5},
+      {0x906a617d450187e2, 0x27fb2b80668b24c6},
+      {0xb484f9dc9641e9da, 0xb1f9f660802dedf7},
+      {0xe1a63853bbd26451, 0x5e7873f8a0396974},
+      {0x8d07e33455637eb2, 0xdb0b487b6423e1e9},
+      {0xb049dc016abc5e5f, 0x91ce1a9a3d2cda63},
+      {0xdc5c5301c56b75f7, 0x7641a140cc7810fc},
+      {0x89b9b3e11b6329ba, 0xa9e904c87fcb0a9e},
+      {0xac2820d9623bf429, 0x546345fa9fbdcd45},
+      {0xd732290fbacaf133, 0xa97c177947ad4096},
+      {0x867f59a9d4bed6c0, 0x49ed8eabcccc485e},
+      {0xa81f301449ee8c70, 0x5c68f256bfff5a75},
+      {0xd226fc195c6a2f8c, 0x73832eec6fff3112},
+      {0x83585d8fd9c25db7, 0xc831fd53c5ff7eac},
+      {0xa42e74f3d032f525, 0xba3e7ca8b77f5e56},
+      {0xcd3a1230c43fb26f, 0x28ce1bd2e55f35ec},
+      {0x80444b5e7aa7cf85, 0x7980d163cf5b81b4},
+      {0xa0555e361951c366, 0xd7e105bcc3326220},
+      {0xc86ab5c39fa63440, 0x8dd9472bf3fefaa8},
+      {0xfa856334878fc150, 0xb14f98f6f0feb952},
+      {0x9c935e00d4b9d8d2, 0x6ed1bf9a569f33d4},
+      {0xc3b8358109e84f07, 0x0a862f80ec4700c9},
+      {0xf4a642e14c6262c8, 0xcd27bb612758c0fb},
+      {0x98e7e9cccfbd7dbd, 0x8038d51cb897789d},
+      {0xbf21e44003acdd2c, 0xe0470a63e6bd56c4},
+      {0xeeea5d5004981478, 0x1858ccfce06cac75},
+      {0x95527a5202df0ccb, 0x0f37801e0c43ebc9},
+      {0xbaa718e68396cffd, 0xd30560258f54e6bb},
+      {0xe950df20247c83fd, 0x47c6b82ef32a206a},
+      {0x91d28b7416cdd27e, 0x4cdc331d57fa5442},
+      {0xb6472e511c81471d, 0xe0133fe4adf8e953},
+      {0xe3d8f9e563a198e5, 0x58180fddd97723a7},
+      {0x8e679c2f5e44ff8f, 0x570f09eaa7ea7649},
+      {0xb201833b35d63f73, 0x2cd2cc6551e513db},
+      {0xde81e40a034bcf4f, 0xf8077f7ea65e58d2},
+      {0x8b112e86420f6191, 0xfb04afaf27faf783},
+      {0xadd57a27d29339f6, 0x79c5db9af1f9b564},
+      {0xd94ad8b1c7380874, 0x18375281ae7822bd},
+      {0x87cec76f1c830548, 0x8f2293910d0b15b6},
+      {0xa9c2794ae3a3c69a, 0xb2eb3875504ddb23},
+      {0xd433179d9c8cb841, 0x5fa60692a46151ec},
+      {0x849feec281d7f328, 0xdbc7c41ba6bcd334},
+      {0xa5c7ea73224deff3, 0x12b9b522906c0801},
+      {0xcf39e50feae16bef, 0xd768226b34870a01},
+      {0x81842f29f2cce375, 0xe6a1158300d46641},
+      {0xa1e53af46f801c53, 0x60495ae3c1097fd1},
+      {0xca5e89b18b602368, 0x385bb19cb14bdfc5},
+      {0xfcf62c1dee382c42, 0x46729e03dd9ed7b6},
+      {0x9e19db92b4e31ba9, 0x6c07a2c26a8346d2},
+      {0xc5a05277621be293, 0xc7098b7305241886},
       { 0xf70867153aa2db38,
-        0xb8cbee4fc66d1ea7 }
+        0xb8cbee4fc66d1ea8 }
 #else
       {0xff77b1fcbebcdc4f, 0x25e8e89c13bb0f7b},
       {0xce5d73ff402d98e3, 0xfb0a3d212dc81290},
@@ -1788,17 +1025,17 @@ template <> struct cache_accessor<double> {
       {0xf1c90080baf72cb1, 0x5324c68b12dd6339},
       {0xc350000000000000, 0x0000000000000000},
       {0x9dc5ada82b70b59d, 0xf020000000000000},
-      {0xfee50b7025c36a08, 0x02f236d04753d5b4},
-      {0xcde6fd5e09abcf26, 0xed4c0226b55e6f86},
-      {0xa6539930bf6bff45, 0x84db8346b786151c},
-      {0x865b86925b9bc5c2, 0x0b8a2392ba45a9b2},
-      {0xd910f7ff28069da4, 0x1b2ba1518094da04},
-      {0xaf58416654a6babb, 0x387ac8d1970027b2},
-      {0x8da471a9de737e24, 0x5ceaecfed289e5d2},
-      {0xe4d5e82392a40515, 0x0fabaf3feaa5334a},
-      {0xb8da1662e7b00a17, 0x3d6a751f3b936243},
+      {0xfee50b7025c36a08, 0x02f236d04753d5b5},
+      {0xcde6fd5e09abcf26, 0xed4c0226b55e6f87},
+      {0xa6539930bf6bff45, 0x84db8346b786151d},
+      {0x865b86925b9bc5c2, 0x0b8a2392ba45a9b3},
+      {0xd910f7ff28069da4, 0x1b2ba1518094da05},
+      {0xaf58416654a6babb, 0x387ac8d1970027b3},
+      {0x8da471a9de737e24, 0x5ceaecfed289e5d3},
+      {0xe4d5e82392a40515, 0x0fabaf3feaa5334b},
+      {0xb8da1662e7b00a17, 0x3d6a751f3b936244},
       { 0x95527a5202df0ccb,
-        0x0f37801e0c43ebc8 }
+        0x0f37801e0c43ebc9 }
 #endif
     };
 
@@ -1816,15 +1053,6 @@ template <> struct cache_accessor<double> {
         0x0001b1ae4d6e2ef5, 0x000878678326eac9, 0x002a5a058fc295ed,
         0x00d3c21bcecceda1, 0x0422ca8b0a00a425, 0x14adf4b7320334b9};
 
-    static constexpr const uint32_t pow10_recovery_errors[] = {
-        0x50001400, 0x54044100, 0x54014555, 0x55954415, 0x54115555, 0x00000001,
-        0x50000000, 0x00104000, 0x54010004, 0x05004001, 0x55555544, 0x41545555,
-        0x54040551, 0x15445545, 0x51555514, 0x10000015, 0x00101100, 0x01100015,
-        0x00000000, 0x00000000, 0x00000000, 0x00000000, 0x04450514, 0x45414110,
-        0x55555145, 0x50544050, 0x15040155, 0x11054140, 0x50111514, 0x11451454,
-        0x00400541, 0x00000000, 0x55555450, 0x10056551, 0x10054011, 0x55551014,
-        0x69514555, 0x05151109, 0x00155555};
-
     static const int compression_ratio = 27;
 
     // Compute base index.
@@ -1833,7 +1061,7 @@ template <> struct cache_accessor<double> {
     int offset = k - kb;
 
     // Get base cache.
-    uint128_wrapper base_cache = pow10_significands[cache_index];
+    uint128_fallback base_cache = pow10_significands[cache_index];
     if (offset == 0) return base_cache;
 
     // Compute the required amount of bit-shift.
@@ -1842,9 +1070,8 @@ template <> struct cache_accessor<double> {
 
     // Try to recover the real cache.
     uint64_t pow5 = powers_of_5_64[offset];
-    uint128_wrapper recovered_cache = umul128(base_cache.high(), pow5);
-    uint128_wrapper middle_low =
-        umul128(base_cache.low() - (kb < 0 ? 1u : 0u), pow5);
+    uint128_fallback recovered_cache = umul128(base_cache.high(), pow5);
+    uint128_fallback middle_low = umul128(base_cache.low(), pow5);
 
     recovered_cache += middle_low.high();
 
@@ -1852,60 +1079,60 @@ template <> struct cache_accessor<double> {
     uint64_t middle_to_low = recovered_cache.low() << (64 - alpha);
 
     recovered_cache =
-        uint128_wrapper{(recovered_cache.low() >> alpha) | high_to_middle,
-                        ((middle_low.low() >> alpha) | middle_to_low)};
-
-    if (kb < 0) recovered_cache += 1;
-
-    // Get error.
-    int error_idx = (k - float_info<double>::min_k) / 16;
-    uint32_t error = (pow10_recovery_errors[error_idx] >>
-                      ((k - float_info<double>::min_k) % 16) * 2) &
-                     0x3;
-
-    // Add the error back.
-    FMT_ASSERT(recovered_cache.low() + error >= recovered_cache.low(), "");
-    return {recovered_cache.high(), recovered_cache.low() + error};
+        uint128_fallback{(recovered_cache.low() >> alpha) | high_to_middle,
+                         ((middle_low.low() >> alpha) | middle_to_low)};
+    FMT_ASSERT(recovered_cache.low() + 1 != 0, "");
+    return {recovered_cache.high(), recovered_cache.low() + 1};
 #endif
   }
 
-  static carrier_uint compute_mul(carrier_uint u,
-                                  const cache_entry_type& cache) FMT_NOEXCEPT {
-    return umul192_upper64(u, cache);
+  struct compute_mul_result {
+    carrier_uint result;
+    bool is_integer;
+  };
+  struct compute_mul_parity_result {
+    bool parity;
+    bool is_integer;
+  };
+
+  static compute_mul_result compute_mul(
+      carrier_uint u, const cache_entry_type& cache) noexcept {
+    auto r = umul192_upper128(u, cache);
+    return {r.high(), r.low() == 0};
   }
 
   static uint32_t compute_delta(cache_entry_type const& cache,
-                                int beta_minus_1) FMT_NOEXCEPT {
-    return static_cast<uint32_t>(cache.high() >> (64 - 1 - beta_minus_1));
+                                int beta) noexcept {
+    return static_cast<uint32_t>(cache.high() >> (64 - 1 - beta));
   }
 
-  static bool compute_mul_parity(carrier_uint two_f,
-                                 const cache_entry_type& cache,
-                                 int beta_minus_1) FMT_NOEXCEPT {
-    FMT_ASSERT(beta_minus_1 >= 1, "");
-    FMT_ASSERT(beta_minus_1 < 64, "");
+  static compute_mul_parity_result compute_mul_parity(
+      carrier_uint two_f, const cache_entry_type& cache, int beta) noexcept {
+    FMT_ASSERT(beta >= 1, "");
+    FMT_ASSERT(beta < 64, "");
 
-    return ((umul192_middle64(two_f, cache) >> (64 - beta_minus_1)) & 1) != 0;
+    auto r = umul192_lower128(two_f, cache);
+    return {((r.high() >> (64 - beta)) & 1) != 0,
+            ((r.high() << beta) | (r.low() >> (64 - beta))) == 0};
   }
 
   static carrier_uint compute_left_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return (cache.high() -
-            (cache.high() >> (float_info<double>::significand_bits + 2))) >>
-           (64 - float_info<double>::significand_bits - 1 - beta_minus_1);
+            (cache.high() >> (num_significand_bits<double>() + 2))) >>
+           (64 - num_significand_bits<double>() - 1 - beta);
   }
 
   static carrier_uint compute_right_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return (cache.high() +
-            (cache.high() >> (float_info<double>::significand_bits + 1))) >>
-           (64 - float_info<double>::significand_bits - 1 - beta_minus_1);
+            (cache.high() >> (num_significand_bits<double>() + 1))) >>
+           (64 - num_significand_bits<double>() - 1 - beta);
   }
 
   static carrier_uint compute_round_up_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
-    return ((cache.high() >>
-             (64 - float_info<double>::significand_bits - 2 - beta_minus_1)) +
+      const cache_entry_type& cache, int beta) noexcept {
+    return ((cache.high() >> (64 - num_significand_bits<double>() - 2 - beta)) +
             1) /
            2;
   }
@@ -1913,166 +1140,104 @@ template <> struct cache_accessor<double> {
 
 // Various integer checks
 template <class T>
-bool is_left_endpoint_integer_shorter_interval(int exponent) FMT_NOEXCEPT {
-  return exponent >=
-             float_info<
-                 T>::case_shorter_interval_left_endpoint_lower_threshold &&
-         exponent <=
-             float_info<T>::case_shorter_interval_left_endpoint_upper_threshold;
-}
-template <class T>
-bool is_endpoint_integer(typename float_info<T>::carrier_uint two_f,
-                         int exponent, int minus_k) FMT_NOEXCEPT {
-  if (exponent < float_info<T>::case_fc_pm_half_lower_threshold) return false;
-  // For k >= 0.
-  if (exponent <= float_info<T>::case_fc_pm_half_upper_threshold) return true;
-  // For k < 0.
-  if (exponent > float_info<T>::divisibility_check_by_5_threshold) return false;
-  return divisible_by_power_of_5(two_f, minus_k);
-}
-
-template <class T>
-bool is_center_integer(typename float_info<T>::carrier_uint two_f, int exponent,
-                       int minus_k) FMT_NOEXCEPT {
-  // Exponent for 5 is negative.
-  if (exponent > float_info<T>::divisibility_check_by_5_threshold) return false;
-  if (exponent > float_info<T>::case_fc_upper_threshold)
-    return divisible_by_power_of_5(two_f, minus_k);
-  // Both exponents are nonnegative.
-  if (exponent >= float_info<T>::case_fc_lower_threshold) return true;
-  // Exponent for 2 is negative.
-  return divisible_by_power_of_2(two_f, minus_k - exponent + 1);
+bool is_left_endpoint_integer_shorter_interval(int exponent) noexcept {
+  const int case_shorter_interval_left_endpoint_lower_threshold = 2;
+  const int case_shorter_interval_left_endpoint_upper_threshold = 3;
+  return exponent >= case_shorter_interval_left_endpoint_lower_threshold &&
+         exponent <= case_shorter_interval_left_endpoint_upper_threshold;
 }
 
 // Remove trailing zeros from n and return the number of zeros removed (float)
-FMT_INLINE int remove_trailing_zeros(uint32_t& n) FMT_NOEXCEPT {
-#ifdef FMT_BUILTIN_CTZ
-  int t = FMT_BUILTIN_CTZ(n);
-#else
-  int t = ctz(n);
-#endif
-  if (t > float_info<float>::max_trailing_zeros)
-    t = float_info<float>::max_trailing_zeros;
-
-  const uint32_t mod_inv1 = 0xcccccccd;
-  const uint32_t max_quotient1 = 0x33333333;
-  const uint32_t mod_inv2 = 0xc28f5c29;
-  const uint32_t max_quotient2 = 0x0a3d70a3;
+FMT_INLINE int remove_trailing_zeros(uint32_t& n) noexcept {
+  FMT_ASSERT(n != 0, "");
+  const uint32_t mod_inv_5 = 0xcccccccd;
+  const uint32_t mod_inv_25 = mod_inv_5 * mod_inv_5;
 
   int s = 0;
-  for (; s < t - 1; s += 2) {
-    if (n * mod_inv2 > max_quotient2) break;
-    n *= mod_inv2;
+  while (true) {
+    auto q = rotr(n * mod_inv_25, 2);
+    if (q > max_value<uint32_t>() / 100) break;
+    n = q;
+    s += 2;
   }
-  if (s < t && n * mod_inv1 <= max_quotient1) {
-    n *= mod_inv1;
-    ++s;
+  auto q = rotr(n * mod_inv_5, 1);
+  if (q <= max_value<uint32_t>() / 10) {
+    n = q;
+    s |= 1;
   }
-  n >>= s;
+
   return s;
 }
 
 // Removes trailing zeros and returns the number of zeros removed (double)
-FMT_INLINE int remove_trailing_zeros(uint64_t& n) FMT_NOEXCEPT {
-#ifdef FMT_BUILTIN_CTZLL
-  int t = FMT_BUILTIN_CTZLL(n);
-#else
-  int t = ctzll(n);
-#endif
-  if (t > float_info<double>::max_trailing_zeros)
-    t = float_info<double>::max_trailing_zeros;
-  // Divide by 10^8 and reduce to 32-bits
-  // Since ret_value.significand <= (2^64 - 1) / 1000 < 10^17,
-  // both of the quotient and the r should fit in 32-bits
+FMT_INLINE int remove_trailing_zeros(uint64_t& n) noexcept {
+  FMT_ASSERT(n != 0, "");
 
-  const uint32_t mod_inv1 = 0xcccccccd;
-  const uint32_t max_quotient1 = 0x33333333;
-  const uint64_t mod_inv8 = 0xc767074b22e90e21;
-  const uint64_t max_quotient8 = 0x00002af31dc46118;
+  // This magic number is ceil(2^90 / 10^8).
+  constexpr uint64_t magic_number = 12379400392853802749ull;
+  auto nm = umul128(n, magic_number);
 
-  // If the number is divisible by 1'0000'0000, work with the quotient
-  if (t >= 8) {
-    auto quotient_candidate = n * mod_inv8;
+  // Is n is divisible by 10^8?
+  if ((nm.high() & ((1ull << (90 - 64)) - 1)) == 0 && nm.low() < magic_number) {
+    // If yes, work with the quotient.
+    auto n32 = static_cast<uint32_t>(nm.high() >> (90 - 64));
 
-    if (quotient_candidate <= max_quotient8) {
-      auto quotient = static_cast<uint32_t>(quotient_candidate >> 8);
+    const uint32_t mod_inv_5 = 0xcccccccd;
+    const uint32_t mod_inv_25 = mod_inv_5 * mod_inv_5;
 
-      int s = 8;
-      for (; s < t; ++s) {
-        if (quotient * mod_inv1 > max_quotient1) break;
-        quotient *= mod_inv1;
-      }
-      quotient >>= (s - 8);
-      n = quotient;
-      return s;
+    int s = 8;
+    while (true) {
+      auto q = rotr(n32 * mod_inv_25, 2);
+      if (q > max_value<uint32_t>() / 100) break;
+      n32 = q;
+      s += 2;
     }
+    auto q = rotr(n32 * mod_inv_5, 1);
+    if (q <= max_value<uint32_t>() / 10) {
+      n32 = q;
+      s |= 1;
+    }
+
+    n = n32;
+    return s;
   }
 
-  // Otherwise, work with the remainder
-  auto quotient = static_cast<uint32_t>(n / 100000000);
-  auto remainder = static_cast<uint32_t>(n - 100000000 * quotient);
+  // If n is not divisible by 10^8, work with n itself.
+  const uint64_t mod_inv_5 = 0xcccccccccccccccd;
+  const uint64_t mod_inv_25 = mod_inv_5 * mod_inv_5;
 
-  if (t == 0 || remainder * mod_inv1 > max_quotient1) {
-    return 0;
+  int s = 0;
+  while (true) {
+    auto q = rotr(n * mod_inv_25, 2);
+    if (q > max_value<uint64_t>() / 100) break;
+    n = q;
+    s += 2;
   }
-  remainder *= mod_inv1;
-
-  if (t == 1 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 1) + quotient * 10000000ull;
-    return 1;
+  auto q = rotr(n * mod_inv_5, 1);
+  if (q <= max_value<uint64_t>() / 10) {
+    n = q;
+    s |= 1;
   }
-  remainder *= mod_inv1;
 
-  if (t == 2 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 2) + quotient * 1000000ull;
-    return 2;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 3 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 3) + quotient * 100000ull;
-    return 3;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 4 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 4) + quotient * 10000ull;
-    return 4;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 5 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 5) + quotient * 1000ull;
-    return 5;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 6 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 6) + quotient * 100ull;
-    return 6;
-  }
-  remainder *= mod_inv1;
-
-  n = (remainder >> 7) + quotient * 10ull;
-  return 7;
+  return s;
 }
 
 // The main algorithm for shorter interval case
 template <class T>
-FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) FMT_NOEXCEPT {
+FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) noexcept {
   decimal_fp<T> ret_value;
   // Compute k and beta
   const int minus_k = floor_log10_pow2_minus_log10_4_over_3(exponent);
-  const int beta_minus_1 = exponent + floor_log2_pow10(-minus_k);
+  const int beta = exponent + floor_log2_pow10(-minus_k);
 
   // Compute xi and zi
   using cache_entry_type = typename cache_accessor<T>::cache_entry_type;
   const cache_entry_type cache = cache_accessor<T>::get_cached_power(-minus_k);
 
   auto xi = cache_accessor<T>::compute_left_endpoint_for_shorter_interval_case(
-      cache, beta_minus_1);
+      cache, beta);
   auto zi = cache_accessor<T>::compute_right_endpoint_for_shorter_interval_case(
-      cache, beta_minus_1);
+      cache, beta);
 
   // If the left endpoint is not an integer, increase it
   if (!is_left_endpoint_integer_shorter_interval<T>(exponent)) ++xi;
@@ -2089,8 +1254,8 @@ FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) FMT_NOEXCEPT {
 
   // Otherwise, compute the round-up of y
   ret_value.significand =
-      cache_accessor<T>::compute_round_up_for_shorter_interval_case(
-          cache, beta_minus_1);
+      cache_accessor<T>::compute_round_up_for_shorter_interval_case(cache,
+                                                                    beta);
   ret_value.exponent = minus_k;
 
   // When tie occurs, choose one of them according to the rule
@@ -2105,7 +1270,7 @@ FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) FMT_NOEXCEPT {
   return ret_value;
 }
 
-template <typename T> decimal_fp<T> to_decimal(T x) FMT_NOEXCEPT {
+template <typename T> decimal_fp<T> to_decimal(T x) noexcept {
   // Step 1: integer promotion & Schubfach multiplier calculation.
 
   using carrier_uint = typename float_info<T>::carrier_uint;
@@ -2114,23 +1279,25 @@ template <typename T> decimal_fp<T> to_decimal(T x) FMT_NOEXCEPT {
 
   // Extract significand bits and exponent bits.
   const carrier_uint significand_mask =
-      (static_cast<carrier_uint>(1) << float_info<T>::significand_bits) - 1;
+      (static_cast<carrier_uint>(1) << num_significand_bits<T>()) - 1;
   carrier_uint significand = (br & significand_mask);
-  int exponent = static_cast<int>((br & exponent_mask<T>()) >>
-                                  float_info<T>::significand_bits);
+  int exponent =
+      static_cast<int>((br & exponent_mask<T>()) >> num_significand_bits<T>());
 
   if (exponent != 0) {  // Check if normal.
-    exponent += float_info<T>::exponent_bias - float_info<T>::significand_bits;
+    exponent -= exponent_bias<T>() + num_significand_bits<T>();
 
     // Shorter interval case; proceed like Schubfach.
+    // In fact, when exponent == 1 and significand == 0, the interval is
+    // regular. However, it can be shown that the end-results are anyway same.
     if (significand == 0) return shorter_interval_case<T>(exponent);
 
-    significand |=
-        (static_cast<carrier_uint>(1) << float_info<T>::significand_bits);
+    significand |= (static_cast<carrier_uint>(1) << num_significand_bits<T>());
   } else {
     // Subnormal case; the interval is always regular.
     if (significand == 0) return {0, 0};
-    exponent = float_info<T>::min_exponent - float_info<T>::significand_bits;
+    exponent =
+        std::numeric_limits<T>::min_exponent - num_significand_bits<T>() - 1;
   }
 
   const bool include_left_endpoint = (significand % 2 == 0);
@@ -2139,413 +1306,131 @@ template <typename T> decimal_fp<T> to_decimal(T x) FMT_NOEXCEPT {
   // Compute k and beta.
   const int minus_k = floor_log10_pow2(exponent) - float_info<T>::kappa;
   const cache_entry_type cache = cache_accessor<T>::get_cached_power(-minus_k);
-  const int beta_minus_1 = exponent + floor_log2_pow10(-minus_k);
+  const int beta = exponent + floor_log2_pow10(-minus_k);
 
-  // Compute zi and deltai
+  // Compute zi and deltai.
   // 10^kappa <= deltai < 10^(kappa + 1)
-  const uint32_t deltai = cache_accessor<T>::compute_delta(cache, beta_minus_1);
+  const uint32_t deltai = cache_accessor<T>::compute_delta(cache, beta);
   const carrier_uint two_fc = significand << 1;
-  const carrier_uint two_fr = two_fc | 1;
-  const carrier_uint zi =
-      cache_accessor<T>::compute_mul(two_fr << beta_minus_1, cache);
 
-  // Step 2: Try larger divisor; remove trailing zeros if necessary
+  // For the case of binary32, the result of integer check is not correct for
+  // 29711844 * 2^-82
+  // = 6.1442653300000000008655037797566933477355632930994033813476... * 10^-18
+  // and 29711844 * 2^-81
+  // = 1.2288530660000000001731007559513386695471126586198806762695... * 10^-17,
+  // and they are the unique counterexamples. However, since 29711844 is even,
+  // this does not cause any problem for the endpoints calculations; it can only
+  // cause a problem when we need to perform integer check for the center.
+  // Fortunately, with these inputs, that branch is never executed, so we are
+  // fine.
+  const typename cache_accessor<T>::compute_mul_result z_mul =
+      cache_accessor<T>::compute_mul((two_fc | 1) << beta, cache);
+
+  // Step 2: Try larger divisor; remove trailing zeros if necessary.
 
   // Using an upper bound on zi, we might be able to optimize the division
-  // better than the compiler; we are computing zi / big_divisor here
+  // better than the compiler; we are computing zi / big_divisor here.
   decimal_fp<T> ret_value;
-  ret_value.significand = divide_by_10_to_kappa_plus_1(zi);
-  uint32_t r = static_cast<uint32_t>(zi - float_info<T>::big_divisor *
-                                              ret_value.significand);
+  ret_value.significand = divide_by_10_to_kappa_plus_1(z_mul.result);
+  uint32_t r = static_cast<uint32_t>(z_mul.result - float_info<T>::big_divisor *
+                                                        ret_value.significand);
 
-  if (r > deltai) {
-    goto small_divisor_case_label;
-  } else if (r < deltai) {
-    // Exclude the right endpoint if necessary
-    if (r == 0 && !include_right_endpoint &&
-        is_endpoint_integer<T>(two_fr, exponent, minus_k)) {
+  if (r < deltai) {
+    // Exclude the right endpoint if necessary.
+    if (r == 0 && z_mul.is_integer && !include_right_endpoint) {
       --ret_value.significand;
       r = float_info<T>::big_divisor;
       goto small_divisor_case_label;
     }
+  } else if (r > deltai) {
+    goto small_divisor_case_label;
   } else {
-    // r == deltai; compare fractional parts
-    // Check conditions in the order different from the paper
-    // to take advantage of short-circuiting
+    // r == deltai; compare fractional parts.
     const carrier_uint two_fl = two_fc - 1;
-    if ((!include_left_endpoint ||
-         !is_endpoint_integer<T>(two_fl, exponent, minus_k)) &&
-        !cache_accessor<T>::compute_mul_parity(two_fl, cache, beta_minus_1)) {
-      goto small_divisor_case_label;
+
+    if (!include_left_endpoint ||
+        exponent < float_info<T>::case_fc_pm_half_lower_threshold ||
+        exponent > float_info<T>::divisibility_check_by_5_threshold) {
+      // If the left endpoint is not included, the condition for
+      // success is z^(f) < delta^(f) (odd parity).
+      // Otherwise, the inequalities on exponent ensure that
+      // x is not an integer, so if z^(f) >= delta^(f) (even parity), we in fact
+      // have strict inequality.
+      if (!cache_accessor<T>::compute_mul_parity(two_fl, cache, beta).parity) {
+        goto small_divisor_case_label;
+      }
+    } else {
+      const typename cache_accessor<T>::compute_mul_parity_result x_mul =
+          cache_accessor<T>::compute_mul_parity(two_fl, cache, beta);
+      if (!x_mul.parity && !x_mul.is_integer) {
+        goto small_divisor_case_label;
+      }
     }
   }
   ret_value.exponent = minus_k + float_info<T>::kappa + 1;
 
-  // We may need to remove trailing zeros
+  // We may need to remove trailing zeros.
   ret_value.exponent += remove_trailing_zeros(ret_value.significand);
   return ret_value;
 
-  // Step 3: Find the significand with the smaller divisor
+  // Step 3: Find the significand with the smaller divisor.
 
 small_divisor_case_label:
   ret_value.significand *= 10;
   ret_value.exponent = minus_k + float_info<T>::kappa;
 
-  const uint32_t mask = (1u << float_info<T>::kappa) - 1;
-  auto dist = r - (deltai / 2) + (float_info<T>::small_divisor / 2);
+  uint32_t dist = r - (deltai / 2) + (float_info<T>::small_divisor / 2);
+  const bool approx_y_parity =
+      ((dist ^ (float_info<T>::small_divisor / 2)) & 1) != 0;
 
-  // Is dist divisible by 2^kappa?
-  if ((dist & mask) == 0) {
-    const bool approx_y_parity =
-        ((dist ^ (float_info<T>::small_divisor / 2)) & 1) != 0;
-    dist >>= float_info<T>::kappa;
+  // Is dist divisible by 10^kappa?
+  const bool divisible_by_small_divisor =
+      check_divisibility_and_divide_by_pow10<float_info<T>::kappa>(dist);
 
-    // Is dist divisible by 5^kappa?
-    if (check_divisibility_and_divide_by_pow5<float_info<T>::kappa>(dist)) {
-      ret_value.significand += dist;
+  // Add dist / 10^kappa to the significand.
+  ret_value.significand += dist;
 
-      // Check z^(f) >= epsilon^(f)
-      // We have either yi == zi - epsiloni or yi == (zi - epsiloni) - 1,
-      // where yi == zi - epsiloni if and only if z^(f) >= epsilon^(f)
-      // Since there are only 2 possibilities, we only need to care about the
-      // parity. Also, zi and r should have the same parity since the divisor
-      // is an even number
-      if (cache_accessor<T>::compute_mul_parity(two_fc, cache, beta_minus_1) !=
-          approx_y_parity) {
-        --ret_value.significand;
-      } else {
-        // If z^(f) >= epsilon^(f), we might have a tie
-        // when z^(f) == epsilon^(f), or equivalently, when y is an integer
-        if (is_center_integer<T>(two_fc, exponent, minus_k)) {
-          ret_value.significand = ret_value.significand % 2 == 0
-                                      ? ret_value.significand
-                                      : ret_value.significand - 1;
-        }
-      }
-    }
-    // Is dist not divisible by 5^kappa?
-    else {
-      ret_value.significand += dist;
-    }
-  }
-  // Is dist not divisible by 2^kappa?
-  else {
-    // Since we know dist is small, we might be able to optimize the division
-    // better than the compiler; we are computing dist / small_divisor here
-    ret_value.significand +=
-        small_division_by_pow10<float_info<T>::kappa>(dist);
-  }
+  if (!divisible_by_small_divisor) return ret_value;
+
+  // Check z^(f) >= epsilon^(f).
+  // We have either yi == zi - epsiloni or yi == (zi - epsiloni) - 1,
+  // where yi == zi - epsiloni if and only if z^(f) >= epsilon^(f).
+  // Since there are only 2 possibilities, we only need to care about the
+  // parity. Also, zi and r should have the same parity since the divisor
+  // is an even number.
+  const auto y_mul = cache_accessor<T>::compute_mul_parity(two_fc, cache, beta);
+
+  // If z^(f) >= epsilon^(f), we might have a tie when z^(f) == epsilon^(f),
+  // or equivalently, when y is an integer.
+  if (y_mul.parity != approx_y_parity)
+    --ret_value.significand;
+  else if (y_mul.is_integer && ret_value.significand % 2 != 0)
+    --ret_value.significand;
   return ret_value;
 }
 }  // namespace dragonbox
 
-// Formats a floating-point number using a variation of the Fixed-Precision
-// Positive Floating-Point Printout ((FPP)^2) algorithm by Steele & White:
-// https://fmt.dev/papers/p372-steele.pdf.
-FMT_CONSTEXPR20 inline void format_dragon(fp value, bool is_predecessor_closer,
-                                          int num_digits, buffer<char>& buf,
-                                          int& exp10) {
-  bigint numerator;    // 2 * R in (FPP)^2.
-  bigint denominator;  // 2 * S in (FPP)^2.
-  // lower and upper are differences between value and corresponding boundaries.
-  bigint lower;             // (M^- in (FPP)^2).
-  bigint upper_store;       // upper's value if different from lower.
-  bigint* upper = nullptr;  // (M^+ in (FPP)^2).
-  // Shift numerator and denominator by an extra bit or two (if lower boundary
-  // is closer) to make lower and upper integers. This eliminates multiplication
-  // by 2 during later computations.
-  int shift = is_predecessor_closer ? 2 : 1;
-  uint64_t significand = value.f << shift;
-  if (value.e >= 0) {
-    numerator.assign(significand);
-    numerator <<= value.e;
-    lower.assign(1);
-    lower <<= value.e;
-    if (shift != 1) {
-      upper_store.assign(1);
-      upper_store <<= value.e + 1;
-      upper = &upper_store;
-    }
-    denominator.assign_pow10(exp10);
-    denominator <<= shift;
-  } else if (exp10 < 0) {
-    numerator.assign_pow10(-exp10);
-    lower.assign(numerator);
-    if (shift != 1) {
-      upper_store.assign(numerator);
-      upper_store <<= 1;
-      upper = &upper_store;
-    }
-    numerator *= significand;
-    denominator.assign(1);
-    denominator <<= shift - value.e;
-  } else {
-    numerator.assign(significand);
-    denominator.assign_pow10(exp10);
-    denominator <<= shift - value.e;
-    lower.assign(1);
-    if (shift != 1) {
-      upper_store.assign(1ULL << 1);
-      upper = &upper_store;
-    }
-  }
-  // Invariant: value == (numerator / denominator) * pow(10, exp10).
-  if (num_digits < 0) {
-    // Generate the shortest representation.
-    if (!upper) upper = &lower;
-    bool even = (value.f & 1) == 0;
-    num_digits = 0;
-    char* data = buf.data();
-    for (;;) {
-      int digit = numerator.divmod_assign(denominator);
-      bool low = compare(numerator, lower) - even < 0;  // numerator <[=] lower.
-      // numerator + upper >[=] pow10:
-      bool high = add_compare(numerator, *upper, denominator) + even > 0;
-      data[num_digits++] = static_cast<char>('0' + digit);
-      if (low || high) {
-        if (!low) {
-          ++data[num_digits - 1];
-        } else if (high) {
-          int result = add_compare(numerator, numerator, denominator);
-          // Round half to even.
-          if (result > 0 || (result == 0 && (digit % 2) != 0))
-            ++data[num_digits - 1];
-        }
-        buf.try_resize(to_unsigned(num_digits));
-        exp10 -= num_digits - 1;
-        return;
-      }
-      numerator *= 10;
-      lower *= 10;
-      if (upper != &lower) *upper *= 10;
-    }
-  }
-  // Generate the given number of digits.
-  exp10 -= num_digits - 1;
-  if (num_digits == 0) {
-    denominator *= 10;
-    auto digit = add_compare(numerator, numerator, denominator) > 0 ? '1' : '0';
-    buf.push_back(digit);
-    return;
-  }
-  buf.try_resize(to_unsigned(num_digits));
-  for (int i = 0; i < num_digits - 1; ++i) {
-    int digit = numerator.divmod_assign(denominator);
-    buf[i] = static_cast<char>('0' + digit);
-    numerator *= 10;
-  }
-  int digit = numerator.divmod_assign(denominator);
-  auto result = add_compare(numerator, numerator, denominator);
-  if (result > 0 || (result == 0 && (digit % 2) != 0)) {
-    if (digit == 9) {
-      const auto overflow = '0' + 10;
-      buf[num_digits - 1] = overflow;
-      // Propagate the carry.
-      for (int i = num_digits - 1; i > 0 && buf[i] == overflow; --i) {
-        buf[i] = '0';
-        ++buf[i - 1];
-      }
-      if (buf[0] == overflow) {
-        buf[0] = '1';
-        ++exp10;
-      }
-      return;
-    }
-    ++digit;
-  }
-  buf[num_digits - 1] = static_cast<char>('0' + digit);
+#ifdef _MSC_VER
+FMT_FUNC auto fmt_snprintf(char* buf, size_t size, const char* fmt, ...)
+    -> int {
+  auto args = va_list();
+  va_start(args, fmt);
+  int result = vsnprintf_s(buf, size, _TRUNCATE, fmt, args);
+  va_end(args);
+  return result;
 }
-
-template <typename Float>
-FMT_HEADER_ONLY_CONSTEXPR20 int format_float(Float value, int precision,
-                                             float_specs specs,
-                                             buffer<char>& buf) {
-  // float is passed as double to reduce the number of instantiations.
-  static_assert(!std::is_same<Float, float>::value, "");
-  FMT_ASSERT(value >= 0, "value is negative");
-
-  const bool fixed = specs.format == float_format::fixed;
-  if (value <= 0) {  // <= instead of == to silence a warning.
-    if (precision <= 0 || !fixed) {
-      buf.push_back('0');
-      return 0;
-    }
-    buf.try_resize(to_unsigned(precision));
-    fill_n(buf.data(), precision, '0');
-    return -precision;
-  }
-
-  if (specs.fallback) return snprintf_float(value, precision, specs, buf);
-
-  if (!is_constant_evaluated() && precision < 0) {
-    // Use Dragonbox for the shortest format.
-    if (specs.binary32) {
-      auto dec = dragonbox::to_decimal(static_cast<float>(value));
-      write<char>(buffer_appender<char>(buf), dec.significand);
-      return dec.exponent;
-    }
-    auto dec = dragonbox::to_decimal(static_cast<double>(value));
-    write<char>(buffer_appender<char>(buf), dec.significand);
-    return dec.exponent;
-  }
-
-  int exp = 0;
-  bool use_dragon = true;
-  if (is_fast_float<Float>()) {
-    // Use Grisu + Dragon4 for the given precision:
-    // https://www.cs.tufts.edu/~nr/cs257/archive/florian-loitsch/printf.pdf.
-    const int min_exp = -60;  // alpha in Grisu.
-    int cached_exp10 = 0;     // K in Grisu.
-    fp normalized = normalize(fp(value));
-    const auto cached_pow = get_cached_power(
-        min_exp - (normalized.e + fp::num_significand_bits), cached_exp10);
-    normalized = normalized * cached_pow;
-    gen_digits_handler handler{buf.data(), 0, precision, -cached_exp10, fixed};
-    if (grisu_gen_digits(normalized, 1, exp, handler) != digits::error &&
-        !is_constant_evaluated()) {
-      exp += handler.exp10;
-      buf.try_resize(to_unsigned(handler.size));
-      use_dragon = false;
-    } else {
-      exp += handler.size - cached_exp10 - 1;
-      precision = handler.precision;
-    }
-  }
-  if (use_dragon) {
-    auto f = fp();
-    bool is_predecessor_closer =
-        specs.binary32 ? f.assign(static_cast<float>(value)) : f.assign(value);
-    // Limit precision to the maximum possible number of significant digits in
-    // an IEEE754 double because we don't need to generate zeros.
-    const int max_double_digits = 767;
-    if (precision > max_double_digits) precision = max_double_digits;
-    format_dragon(f, is_predecessor_closer, precision, buf, exp);
-  }
-  if (!fixed && !specs.showpoint) {
-    // Remove trailing zeros.
-    auto num_digits = buf.size();
-    while (num_digits > 0 && buf[num_digits - 1] == '0') {
-      --num_digits;
-      ++exp;
-    }
-    buf.try_resize(num_digits);
-  }
-  return exp;
-}
-
-template <typename T>
-int snprintf_float(T value, int precision, float_specs specs,
-                   buffer<char>& buf) {
-  // Buffer capacity must be non-zero, otherwise MSVC's vsnprintf_s will fail.
-  FMT_ASSERT(buf.capacity() > buf.size(), "empty buffer");
-  static_assert(!std::is_same<T, float>::value, "");
-
-  // Subtract 1 to account for the difference in precision since we use %e for
-  // both general and exponent format.
-  if (specs.format == float_format::general ||
-      specs.format == float_format::exp)
-    precision = (precision >= 0 ? precision : 6) - 1;
-
-  // Build the format string.
-  enum { max_format_size = 7 };  // The longest format is "%#.*Le".
-  char format[max_format_size];
-  char* format_ptr = format;
-  *format_ptr++ = '%';
-  if (specs.showpoint && specs.format == float_format::hex) *format_ptr++ = '#';
-  if (precision >= 0) {
-    *format_ptr++ = '.';
-    *format_ptr++ = '*';
-  }
-  if (std::is_same<T, long double>()) *format_ptr++ = 'L';
-  *format_ptr++ = specs.format != float_format::hex
-                      ? (specs.format == float_format::fixed ? 'f' : 'e')
-                      : (specs.upper ? 'A' : 'a');
-  *format_ptr = '\0';
-
-  // Format using snprintf.
-  auto offset = buf.size();
-  for (;;) {
-    auto begin = buf.data() + offset;
-    auto capacity = buf.capacity() - offset;
-#ifdef FMT_FUZZ
-    if (precision > 100000)
-      throw std::runtime_error(
-          "fuzz mode - avoid large allocation inside snprintf");
 #endif
-    // Suppress the warning about a nonliteral format string.
-    // Cannot use auto because of a bug in MinGW (#1532).
-    int (*snprintf_ptr)(char*, size_t, const char*, ...) = FMT_SNPRINTF;
-    int result = precision >= 0
-                     ? snprintf_ptr(begin, capacity, format, precision, value)
-                     : snprintf_ptr(begin, capacity, format, value);
-    if (result < 0) {
-      // The buffer will grow exponentially.
-      buf.try_reserve(buf.capacity() + 1);
-      continue;
-    }
-    auto size = to_unsigned(result);
-    // Size equal to capacity means that the last character was truncated.
-    if (size >= capacity) {
-      buf.try_reserve(size + offset + 1);  // Add 1 for the terminating '\0'.
-      continue;
-    }
-    auto is_digit = [](char c) { return c >= '0' && c <= '9'; };
-    if (specs.format == float_format::fixed) {
-      if (precision == 0) {
-        buf.try_resize(size);
-        return 0;
-      }
-      // Find and remove the decimal point.
-      auto end = begin + size, p = end;
-      do {
-        --p;
-      } while (is_digit(*p));
-      int fraction_size = static_cast<int>(end - p - 1);
-      std::memmove(p, p + 1, to_unsigned(fraction_size));
-      buf.try_resize(size - 1);
-      return -fraction_size;
-    }
-    if (specs.format == float_format::hex) {
-      buf.try_resize(size + offset);
-      return 0;
-    }
-    // Find and parse the exponent.
-    auto end = begin + size, exp_pos = end;
-    do {
-      --exp_pos;
-    } while (*exp_pos != 'e');
-    char sign = exp_pos[1];
-    FMT_ASSERT(sign == '+' || sign == '-', "");
-    int exp = 0;
-    auto p = exp_pos + 2;  // Skip 'e' and sign.
-    do {
-      FMT_ASSERT(is_digit(*p), "");
-      exp = exp * 10 + (*p++ - '0');
-    } while (p != end);
-    if (sign == '-') exp = -exp;
-    int fraction_size = 0;
-    if (exp_pos != begin + 1) {
-      // Remove trailing zeros.
-      auto fraction_end = exp_pos - 1;
-      while (*fraction_end == '0') --fraction_end;
-      // Move the fractional part left to get rid of the decimal point.
-      fraction_size = static_cast<int>(fraction_end - begin - 1);
-      std::memmove(begin + 1, begin + 2, to_unsigned(fraction_size));
-    }
-    buf.try_resize(to_unsigned(fraction_size) + offset + 1);
-    return exp - fraction_size;
-  }
-}
 }  // namespace detail
 
 template <> struct formatter<detail::bigint> {
-  FMT_CONSTEXPR format_parse_context::iterator parse(
-      format_parse_context& ctx) {
+  FMT_CONSTEXPR auto parse(format_parse_context& ctx)
+      -> format_parse_context::iterator {
     return ctx.begin();
   }
 
-  format_context::iterator format(const detail::bigint& n,
-                                  format_context& ctx) {
+  template <typename FormatContext>
+  auto format(const detail::bigint& n, FormatContext& ctx) const ->
+      typename FormatContext::iterator {
     auto out = ctx.out();
     bool first = true;
     for (auto i = n.bigits_.size(); i > 0; --i) {
@@ -2580,7 +1465,7 @@ FMT_FUNC detail::utf8_to_utf16::utf8_to_utf16(string_view s) {
 }
 
 FMT_FUNC void format_system_error(detail::buffer<char>& out, int error_code,
-                                  const char* message) FMT_NOEXCEPT {
+                                  const char* message) noexcept {
   FMT_TRY {
     auto ec = std::error_code(error_code, std::generic_category());
     write(std::back_inserter(out), std::system_error(ec, message).what());
@@ -2591,16 +1476,10 @@ FMT_FUNC void format_system_error(detail::buffer<char>& out, int error_code,
 }
 
 FMT_FUNC void report_system_error(int error_code,
-                                  const char* message) FMT_NOEXCEPT {
+                                  const char* message) noexcept {
   report_error(format_system_error, error_code, message);
 }
 
-// DEPRECATED!
-// This function is defined here and not inline for ABI compatiblity.
-FMT_FUNC void detail::error_handler::on_error(const char* message) {
-  throw_format_error(message);
-}
-
 FMT_FUNC std::string vformat(string_view fmt, format_args args) {
   // Don't optimize the "{}" case to keep the binary size small and because it
   // can be better optimized in fmt::format anyway.
@@ -2658,6 +1537,197 @@ FMT_FUNC void vprint(string_view format_str, format_args args) {
   vprint(stdout, format_str, args);
 }
 
+namespace detail {
+
+struct singleton {
+  unsigned char upper;
+  unsigned char lower_count;
+};
+
+inline auto is_printable(uint16_t x, const singleton* singletons,
+                         size_t singletons_size,
+                         const unsigned char* singleton_lowers,
+                         const unsigned char* normal, size_t normal_size)
+    -> bool {
+  auto upper = x >> 8;
+  auto lower_start = 0;
+  for (size_t i = 0; i < singletons_size; ++i) {
+    auto s = singletons[i];
+    auto lower_end = lower_start + s.lower_count;
+    if (upper < s.upper) break;
+    if (upper == s.upper) {
+      for (auto j = lower_start; j < lower_end; ++j) {
+        if (singleton_lowers[j] == (x & 0xff)) return false;
+      }
+    }
+    lower_start = lower_end;
+  }
+
+  auto xsigned = static_cast<int>(x);
+  auto current = true;
+  for (size_t i = 0; i < normal_size; ++i) {
+    auto v = static_cast<int>(normal[i]);
+    auto len = (v & 0x80) != 0 ? (v & 0x7f) << 8 | normal[++i] : v;
+    xsigned -= len;
+    if (xsigned < 0) break;
+    current = !current;
+  }
+  return current;
+}
+
+// This code is generated by support/printable.py.
+FMT_FUNC auto is_printable(uint32_t cp) -> bool {
+  static constexpr singleton singletons0[] = {
+      {0x00, 1},  {0x03, 5},  {0x05, 6},  {0x06, 3},  {0x07, 6},  {0x08, 8},
+      {0x09, 17}, {0x0a, 28}, {0x0b, 25}, {0x0c, 20}, {0x0d, 16}, {0x0e, 13},
+      {0x0f, 4},  {0x10, 3},  {0x12, 18}, {0x13, 9},  {0x16, 1},  {0x17, 5},
+      {0x18, 2},  {0x19, 3},  {0x1a, 7},  {0x1c, 2},  {0x1d, 1},  {0x1f, 22},
+      {0x20, 3},  {0x2b, 3},  {0x2c, 2},  {0x2d, 11}, {0x2e, 1},  {0x30, 3},
+      {0x31, 2},  {0x32, 1},  {0xa7, 2},  {0xa9, 2},  {0xaa, 4},  {0xab, 8},
+      {0xfa, 2},  {0xfb, 5},  {0xfd, 4},  {0xfe, 3},  {0xff, 9},
+  };
+  static constexpr unsigned char singletons0_lower[] = {
+      0xad, 0x78, 0x79, 0x8b, 0x8d, 0xa2, 0x30, 0x57, 0x58, 0x8b, 0x8c, 0x90,
+      0x1c, 0x1d, 0xdd, 0x0e, 0x0f, 0x4b, 0x4c, 0xfb, 0xfc, 0x2e, 0x2f, 0x3f,
+      0x5c, 0x5d, 0x5f, 0xb5, 0xe2, 0x84, 0x8d, 0x8e, 0x91, 0x92, 0xa9, 0xb1,
+      0xba, 0xbb, 0xc5, 0xc6, 0xc9, 0xca, 0xde, 0xe4, 0xe5, 0xff, 0x00, 0x04,
+      0x11, 0x12, 0x29, 0x31, 0x34, 0x37, 0x3a, 0x3b, 0x3d, 0x49, 0x4a, 0x5d,
+      0x84, 0x8e, 0x92, 0xa9, 0xb1, 0xb4, 0xba, 0xbb, 0xc6, 0xca, 0xce, 0xcf,
+      0xe4, 0xe5, 0x00, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
+      0x3b, 0x45, 0x46, 0x49, 0x4a, 0x5e, 0x64, 0x65, 0x84, 0x91, 0x9b, 0x9d,
+      0xc9, 0xce, 0xcf, 0x0d, 0x11, 0x29, 0x45, 0x49, 0x57, 0x64, 0x65, 0x8d,
+      0x91, 0xa9, 0xb4, 0xba, 0xbb, 0xc5, 0xc9, 0xdf, 0xe4, 0xe5, 0xf0, 0x0d,
+      0x11, 0x45, 0x49, 0x64, 0x65, 0x80, 0x84, 0xb2, 0xbc, 0xbe, 0xbf, 0xd5,
+      0xd7, 0xf0, 0xf1, 0x83, 0x85, 0x8b, 0xa4, 0xa6, 0xbe, 0xbf, 0xc5, 0xc7,
+      0xce, 0xcf, 0xda, 0xdb, 0x48, 0x98, 0xbd, 0xcd, 0xc6, 0xce, 0xcf, 0x49,
+      0x4e, 0x4f, 0x57, 0x59, 0x5e, 0x5f, 0x89, 0x8e, 0x8f, 0xb1, 0xb6, 0xb7,
+      0xbf, 0xc1, 0xc6, 0xc7, 0xd7, 0x11, 0x16, 0x17, 0x5b, 0x5c, 0xf6, 0xf7,
+      0xfe, 0xff, 0x80, 0x0d, 0x6d, 0x71, 0xde, 0xdf, 0x0e, 0x0f, 0x1f, 0x6e,
+      0x6f, 0x1c, 0x1d, 0x5f, 0x7d, 0x7e, 0xae, 0xaf, 0xbb, 0xbc, 0xfa, 0x16,
+      0x17, 0x1e, 0x1f, 0x46, 0x47, 0x4e, 0x4f, 0x58, 0x5a, 0x5c, 0x5e, 0x7e,
+      0x7f, 0xb5, 0xc5, 0xd4, 0xd5, 0xdc, 0xf0, 0xf1, 0xf5, 0x72, 0x73, 0x8f,
+      0x74, 0x75, 0x96, 0x2f, 0x5f, 0x26, 0x2e, 0x2f, 0xa7, 0xaf, 0xb7, 0xbf,
+      0xc7, 0xcf, 0xd7, 0xdf, 0x9a, 0x40, 0x97, 0x98, 0x30, 0x8f, 0x1f, 0xc0,
+      0xc1, 0xce, 0xff, 0x4e, 0x4f, 0x5a, 0x5b, 0x07, 0x08, 0x0f, 0x10, 0x27,
+      0x2f, 0xee, 0xef, 0x6e, 0x6f, 0x37, 0x3d, 0x3f, 0x42, 0x45, 0x90, 0x91,
+      0xfe, 0xff, 0x53, 0x67, 0x75, 0xc8, 0xc9, 0xd0, 0xd1, 0xd8, 0xd9, 0xe7,
+      0xfe, 0xff,
+  };
+  static constexpr singleton singletons1[] = {
+      {0x00, 6},  {0x01, 1}, {0x03, 1},  {0x04, 2}, {0x08, 8},  {0x09, 2},
+      {0x0a, 5},  {0x0b, 2}, {0x0e, 4},  {0x10, 1}, {0x11, 2},  {0x12, 5},
+      {0x13, 17}, {0x14, 1}, {0x15, 2},  {0x17, 2}, {0x19, 13}, {0x1c, 5},
+      {0x1d, 8},  {0x24, 1}, {0x6a, 3},  {0x6b, 2}, {0xbc, 2},  {0xd1, 2},
+      {0xd4, 12}, {0xd5, 9}, {0xd6, 2},  {0xd7, 2}, {0xda, 1},  {0xe0, 5},
+      {0xe1, 2},  {0xe8, 2}, {0xee, 32}, {0xf0, 4}, {0xf8, 2},  {0xf9, 2},
+      {0xfa, 2},  {0xfb, 1},
+  };
+  static constexpr unsigned char singletons1_lower[] = {
+      0x0c, 0x27, 0x3b, 0x3e, 0x4e, 0x4f, 0x8f, 0x9e, 0x9e, 0x9f, 0x06, 0x07,
+      0x09, 0x36, 0x3d, 0x3e, 0x56, 0xf3, 0xd0, 0xd1, 0x04, 0x14, 0x18, 0x36,
+      0x37, 0x56, 0x57, 0x7f, 0xaa, 0xae, 0xaf, 0xbd, 0x35, 0xe0, 0x12, 0x87,
+      0x89, 0x8e, 0x9e, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
+      0x45, 0x46, 0x49, 0x4a, 0x4e, 0x4f, 0x64, 0x65, 0x5c, 0xb6, 0xb7, 0x1b,
+      0x1c, 0x07, 0x08, 0x0a, 0x0b, 0x14, 0x17, 0x36, 0x39, 0x3a, 0xa8, 0xa9,
+      0xd8, 0xd9, 0x09, 0x37, 0x90, 0x91, 0xa8, 0x07, 0x0a, 0x3b, 0x3e, 0x66,
+      0x69, 0x8f, 0x92, 0x6f, 0x5f, 0xee, 0xef, 0x5a, 0x62, 0x9a, 0x9b, 0x27,
+      0x28, 0x55, 0x9d, 0xa0, 0xa1, 0xa3, 0xa4, 0xa7, 0xa8, 0xad, 0xba, 0xbc,
+      0xc4, 0x06, 0x0b, 0x0c, 0x15, 0x1d, 0x3a, 0x3f, 0x45, 0x51, 0xa6, 0xa7,
+      0xcc, 0xcd, 0xa0, 0x07, 0x19, 0x1a, 0x22, 0x25, 0x3e, 0x3f, 0xc5, 0xc6,
+      0x04, 0x20, 0x23, 0x25, 0x26, 0x28, 0x33, 0x38, 0x3a, 0x48, 0x4a, 0x4c,
+      0x50, 0x53, 0x55, 0x56, 0x58, 0x5a, 0x5c, 0x5e, 0x60, 0x63, 0x65, 0x66,
+      0x6b, 0x73, 0x78, 0x7d, 0x7f, 0x8a, 0xa4, 0xaa, 0xaf, 0xb0, 0xc0, 0xd0,
+      0xae, 0xaf, 0x79, 0xcc, 0x6e, 0x6f, 0x93,
+  };
+  static constexpr unsigned char normal0[] = {
+      0x00, 0x20, 0x5f, 0x22, 0x82, 0xdf, 0x04, 0x82, 0x44, 0x08, 0x1b, 0x04,
+      0x06, 0x11, 0x81, 0xac, 0x0e, 0x80, 0xab, 0x35, 0x28, 0x0b, 0x80, 0xe0,
+      0x03, 0x19, 0x08, 0x01, 0x04, 0x2f, 0x04, 0x34, 0x04, 0x07, 0x03, 0x01,
+      0x07, 0x06, 0x07, 0x11, 0x0a, 0x50, 0x0f, 0x12, 0x07, 0x55, 0x07, 0x03,
+      0x04, 0x1c, 0x0a, 0x09, 0x03, 0x08, 0x03, 0x07, 0x03, 0x02, 0x03, 0x03,
+      0x03, 0x0c, 0x04, 0x05, 0x03, 0x0b, 0x06, 0x01, 0x0e, 0x15, 0x05, 0x3a,
+      0x03, 0x11, 0x07, 0x06, 0x05, 0x10, 0x07, 0x57, 0x07, 0x02, 0x07, 0x15,
+      0x0d, 0x50, 0x04, 0x43, 0x03, 0x2d, 0x03, 0x01, 0x04, 0x11, 0x06, 0x0f,
+      0x0c, 0x3a, 0x04, 0x1d, 0x25, 0x5f, 0x20, 0x6d, 0x04, 0x6a, 0x25, 0x80,
+      0xc8, 0x05, 0x82, 0xb0, 0x03, 0x1a, 0x06, 0x82, 0xfd, 0x03, 0x59, 0x07,
+      0x15, 0x0b, 0x17, 0x09, 0x14, 0x0c, 0x14, 0x0c, 0x6a, 0x06, 0x0a, 0x06,
+      0x1a, 0x06, 0x59, 0x07, 0x2b, 0x05, 0x46, 0x0a, 0x2c, 0x04, 0x0c, 0x04,
+      0x01, 0x03, 0x31, 0x0b, 0x2c, 0x04, 0x1a, 0x06, 0x0b, 0x03, 0x80, 0xac,
+      0x06, 0x0a, 0x06, 0x21, 0x3f, 0x4c, 0x04, 0x2d, 0x03, 0x74, 0x08, 0x3c,
+      0x03, 0x0f, 0x03, 0x3c, 0x07, 0x38, 0x08, 0x2b, 0x05, 0x82, 0xff, 0x11,
+      0x18, 0x08, 0x2f, 0x11, 0x2d, 0x03, 0x20, 0x10, 0x21, 0x0f, 0x80, 0x8c,
+      0x04, 0x82, 0x97, 0x19, 0x0b, 0x15, 0x88, 0x94, 0x05, 0x2f, 0x05, 0x3b,
+      0x07, 0x02, 0x0e, 0x18, 0x09, 0x80, 0xb3, 0x2d, 0x74, 0x0c, 0x80, 0xd6,
+      0x1a, 0x0c, 0x05, 0x80, 0xff, 0x05, 0x80, 0xdf, 0x0c, 0xee, 0x0d, 0x03,
+      0x84, 0x8d, 0x03, 0x37, 0x09, 0x81, 0x5c, 0x14, 0x80, 0xb8, 0x08, 0x80,
+      0xcb, 0x2a, 0x38, 0x03, 0x0a, 0x06, 0x38, 0x08, 0x46, 0x08, 0x0c, 0x06,
+      0x74, 0x0b, 0x1e, 0x03, 0x5a, 0x04, 0x59, 0x09, 0x80, 0x83, 0x18, 0x1c,
+      0x0a, 0x16, 0x09, 0x4c, 0x04, 0x80, 0x8a, 0x06, 0xab, 0xa4, 0x0c, 0x17,
+      0x04, 0x31, 0xa1, 0x04, 0x81, 0xda, 0x26, 0x07, 0x0c, 0x05, 0x05, 0x80,
+      0xa5, 0x11, 0x81, 0x6d, 0x10, 0x78, 0x28, 0x2a, 0x06, 0x4c, 0x04, 0x80,
+      0x8d, 0x04, 0x80, 0xbe, 0x03, 0x1b, 0x03, 0x0f, 0x0d,
+  };
+  static constexpr unsigned char normal1[] = {
+      0x5e, 0x22, 0x7b, 0x05, 0x03, 0x04, 0x2d, 0x03, 0x66, 0x03, 0x01, 0x2f,
+      0x2e, 0x80, 0x82, 0x1d, 0x03, 0x31, 0x0f, 0x1c, 0x04, 0x24, 0x09, 0x1e,
+      0x05, 0x2b, 0x05, 0x44, 0x04, 0x0e, 0x2a, 0x80, 0xaa, 0x06, 0x24, 0x04,
+      0x24, 0x04, 0x28, 0x08, 0x34, 0x0b, 0x01, 0x80, 0x90, 0x81, 0x37, 0x09,
+      0x16, 0x0a, 0x08, 0x80, 0x98, 0x39, 0x03, 0x63, 0x08, 0x09, 0x30, 0x16,
+      0x05, 0x21, 0x03, 0x1b, 0x05, 0x01, 0x40, 0x38, 0x04, 0x4b, 0x05, 0x2f,
+      0x04, 0x0a, 0x07, 0x09, 0x07, 0x40, 0x20, 0x27, 0x04, 0x0c, 0x09, 0x36,
+      0x03, 0x3a, 0x05, 0x1a, 0x07, 0x04, 0x0c, 0x07, 0x50, 0x49, 0x37, 0x33,
+      0x0d, 0x33, 0x07, 0x2e, 0x08, 0x0a, 0x81, 0x26, 0x52, 0x4e, 0x28, 0x08,
+      0x2a, 0x56, 0x1c, 0x14, 0x17, 0x09, 0x4e, 0x04, 0x1e, 0x0f, 0x43, 0x0e,
+      0x19, 0x07, 0x0a, 0x06, 0x48, 0x08, 0x27, 0x09, 0x75, 0x0b, 0x3f, 0x41,
+      0x2a, 0x06, 0x3b, 0x05, 0x0a, 0x06, 0x51, 0x06, 0x01, 0x05, 0x10, 0x03,
+      0x05, 0x80, 0x8b, 0x62, 0x1e, 0x48, 0x08, 0x0a, 0x80, 0xa6, 0x5e, 0x22,
+      0x45, 0x0b, 0x0a, 0x06, 0x0d, 0x13, 0x39, 0x07, 0x0a, 0x36, 0x2c, 0x04,
+      0x10, 0x80, 0xc0, 0x3c, 0x64, 0x53, 0x0c, 0x48, 0x09, 0x0a, 0x46, 0x45,
+      0x1b, 0x48, 0x08, 0x53, 0x1d, 0x39, 0x81, 0x07, 0x46, 0x0a, 0x1d, 0x03,
+      0x47, 0x49, 0x37, 0x03, 0x0e, 0x08, 0x0a, 0x06, 0x39, 0x07, 0x0a, 0x81,
+      0x36, 0x19, 0x80, 0xb7, 0x01, 0x0f, 0x32, 0x0d, 0x83, 0x9b, 0x66, 0x75,
+      0x0b, 0x80, 0xc4, 0x8a, 0xbc, 0x84, 0x2f, 0x8f, 0xd1, 0x82, 0x47, 0xa1,
+      0xb9, 0x82, 0x39, 0x07, 0x2a, 0x04, 0x02, 0x60, 0x26, 0x0a, 0x46, 0x0a,
+      0x28, 0x05, 0x13, 0x82, 0xb0, 0x5b, 0x65, 0x4b, 0x04, 0x39, 0x07, 0x11,
+      0x40, 0x05, 0x0b, 0x02, 0x0e, 0x97, 0xf8, 0x08, 0x84, 0xd6, 0x2a, 0x09,
+      0xa2, 0xf7, 0x81, 0x1f, 0x31, 0x03, 0x11, 0x04, 0x08, 0x81, 0x8c, 0x89,
+      0x04, 0x6b, 0x05, 0x0d, 0x03, 0x09, 0x07, 0x10, 0x93, 0x60, 0x80, 0xf6,
+      0x0a, 0x73, 0x08, 0x6e, 0x17, 0x46, 0x80, 0x9a, 0x14, 0x0c, 0x57, 0x09,
+      0x19, 0x80, 0x87, 0x81, 0x47, 0x03, 0x85, 0x42, 0x0f, 0x15, 0x85, 0x50,
+      0x2b, 0x80, 0xd5, 0x2d, 0x03, 0x1a, 0x04, 0x02, 0x81, 0x70, 0x3a, 0x05,
+      0x01, 0x85, 0x00, 0x80, 0xd7, 0x29, 0x4c, 0x04, 0x0a, 0x04, 0x02, 0x83,
+      0x11, 0x44, 0x4c, 0x3d, 0x80, 0xc2, 0x3c, 0x06, 0x01, 0x04, 0x55, 0x05,
+      0x1b, 0x34, 0x02, 0x81, 0x0e, 0x2c, 0x04, 0x64, 0x0c, 0x56, 0x0a, 0x80,
+      0xae, 0x38, 0x1d, 0x0d, 0x2c, 0x04, 0x09, 0x07, 0x02, 0x0e, 0x06, 0x80,
+      0x9a, 0x83, 0xd8, 0x08, 0x0d, 0x03, 0x0d, 0x03, 0x74, 0x0c, 0x59, 0x07,
+      0x0c, 0x14, 0x0c, 0x04, 0x38, 0x08, 0x0a, 0x06, 0x28, 0x08, 0x22, 0x4e,
+      0x81, 0x54, 0x0c, 0x15, 0x03, 0x03, 0x05, 0x07, 0x09, 0x19, 0x07, 0x07,
+      0x09, 0x03, 0x0d, 0x07, 0x29, 0x80, 0xcb, 0x25, 0x0a, 0x84, 0x06,
+  };
+  auto lower = static_cast<uint16_t>(cp);
+  if (cp < 0x10000) {
+    return is_printable(lower, singletons0,
+                        sizeof(singletons0) / sizeof(*singletons0),
+                        singletons0_lower, normal0, sizeof(normal0));
+  }
+  if (cp < 0x20000) {
+    return is_printable(lower, singletons1,
+                        sizeof(singletons1) / sizeof(*singletons1),
+                        singletons1_lower, normal1, sizeof(normal1));
+  }
+  if (0x2a6de <= cp && cp < 0x2a700) return false;
+  if (0x2b735 <= cp && cp < 0x2b740) return false;
+  if (0x2b81e <= cp && cp < 0x2b820) return false;
+  if (0x2cea2 <= cp && cp < 0x2ceb0) return false;
+  if (0x2ebe1 <= cp && cp < 0x2f800) return false;
+  if (0x2fa1e <= cp && cp < 0x30000) return false;
+  if (0x3134b <= cp && cp < 0xe0100) return false;
+  if (0xe01f0 <= cp && cp < 0x110000) return false;
+  return cp < 0x110000;
+}
+
+}  // namespace detail
+
 FMT_END_NAMESPACE
 
 #endif  // FMT_FORMAT_INL_H_
diff --git a/src/fmt/format.h b/src/fmt/format.h
index ee69651ca5..0bd2fdb182 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -1,33 +1,33 @@
 /*
- Formatting library for C++
+  Formatting library for C++
 
- Copyright (c) 2012 - present, Victor Zverovich
+  Copyright (c) 2012 - present, Victor Zverovich
 
- Permission is hereby granted, free of charge, to any person obtaining
- a copy of this software and associated documentation files (the
- "Software"), to deal in the Software without restriction, including
- without limitation the rights to use, copy, modify, merge, publish,
- distribute, sublicense, and/or sell copies of the Software, and to
- permit persons to whom the Software is furnished to do so, subject to
- the following conditions:
+  Permission is hereby granted, free of charge, to any person obtaining
+  a copy of this software and associated documentation files (the
+  "Software"), to deal in the Software without restriction, including
+  without limitation the rights to use, copy, modify, merge, publish,
+  distribute, sublicense, and/or sell copies of the Software, and to
+  permit persons to whom the Software is furnished to do so, subject to
+  the following conditions:
 
- The above copyright notice and this permission notice shall be
- included in all copies or substantial portions of the Software.
+  The above copyright notice and this permission notice shall be
+  included in all copies or substantial portions of the Software.
 
- THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
- EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
- MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
- NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE
- LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
- OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
- WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+  THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
+  EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
+  MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
+  NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE
+  LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
+  OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
+  WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
 
- --- Optional exception to the license ---
+  --- Optional exception to the license ---
 
- As an exception, if, as a result of your compiling your source code, portions
- of this Software are embedded into a machine-executable object form of such
- source code, you may redistribute such embedded portions in such object form
- without including the above copyright and permission notices.
+  As an exception, if, as a result of your compiling your source code, portions
+  of this Software are embedded into a machine-executable object form of such
+  source code, you may redistribute such embedded portions in such object form
+  without including the above copyright and permission notices.
  */
 
 #ifndef FMT_FORMAT_H_
@@ -35,11 +35,11 @@
 
 #include <cmath>         // std::signbit
 #include <cstdint>       // uint32_t
+#include <cstring>       // std::memcpy
 #include <limits>        // std::numeric_limits
 #include <memory>        // std::uninitialized_copy
 #include <stdexcept>     // std::runtime_error
 #include <system_error>  // std::system_error
-#include <utility>       // std::swap
 
 #ifdef __cpp_lib_bit_cast
 #  include <bit>  // std::bitcast
@@ -71,7 +71,7 @@
 #  define FMT_NOINLINE
 #endif
 
-#if FMT_MSC_VER
+#if FMT_MSC_VERSION
 #  define FMT_MSC_DEFAULT = default
 #else
 #  define FMT_MSC_DEFAULT
@@ -79,7 +79,7 @@
 
 #ifndef FMT_THROW
 #  if FMT_EXCEPTIONS
-#    if FMT_MSC_VER || FMT_NVCC
+#    if FMT_MSC_VERSION || defined(__NVCC__)
 FMT_BEGIN_NAMESPACE
 namespace detail {
 template <typename Exception> inline void do_throw(const Exception& x) {
@@ -118,17 +118,10 @@ FMT_END_NAMESPACE
 #  endif
 #endif
 
-// Workaround broken [[deprecated]] in the Intel, PGI and NVCC compilers.
-#if FMT_ICC_VERSION || defined(__PGI) || FMT_NVCC
-#  define FMT_DEPRECATED_ALIAS
-#else
-#  define FMT_DEPRECATED_ALIAS FMT_DEPRECATED
-#endif
-
 #ifndef FMT_USE_USER_DEFINED_LITERALS
 // EDG based compilers (Intel, NVIDIA, Elbrus, etc), GCC and MSVC support UDLs.
 #  if (FMT_HAS_FEATURE(cxx_user_literals) || FMT_GCC_VERSION >= 407 || \
-       FMT_MSC_VER >= 1900) &&                                         \
+       FMT_MSC_VERSION >= 1900) &&                                     \
       (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= /* UDL feature */ 480)
 #    define FMT_USE_USER_DEFINED_LITERALS 1
 #  else
@@ -146,7 +139,7 @@ FMT_END_NAMESPACE
 
 // __builtin_clz is broken in clang with Microsoft CodeGen:
 // https://github.com/fmtlib/fmt/issues/519.
-#if !FMT_MSC_VER
+#if !FMT_MSC_VERSION
 #  if FMT_HAS_BUILTIN(__builtin_clz) || FMT_GCC_VERSION || FMT_ICC_VERSION
 #    define FMT_BUILTIN_CLZ(n) __builtin_clz(n)
 #  endif
@@ -158,22 +151,25 @@ FMT_END_NAMESPACE
 // __builtin_ctz is broken in Intel Compiler Classic on Windows:
 // https://github.com/fmtlib/fmt/issues/2510.
 #ifndef __ICL
-#  if FMT_HAS_BUILTIN(__builtin_ctz) || FMT_GCC_VERSION || FMT_ICC_VERSION
+#  if FMT_HAS_BUILTIN(__builtin_ctz) || FMT_GCC_VERSION || FMT_ICC_VERSION || \
+      defined(__NVCOMPILER)
 #    define FMT_BUILTIN_CTZ(n) __builtin_ctz(n)
 #  endif
-#  if FMT_HAS_BUILTIN(__builtin_ctzll) || FMT_GCC_VERSION || FMT_ICC_VERSION
+#  if FMT_HAS_BUILTIN(__builtin_ctzll) || FMT_GCC_VERSION || \
+      FMT_ICC_VERSION || defined(__NVCOMPILER)
 #    define FMT_BUILTIN_CTZLL(n) __builtin_ctzll(n)
 #  endif
 #endif
 
-#if FMT_MSC_VER
+#if FMT_MSC_VERSION
 #  include <intrin.h>  // _BitScanReverse[64], _BitScanForward[64], _umul128
 #endif
 
 // Some compilers masquerade as both MSVC and GCC-likes or otherwise support
 // __builtin_clz and __builtin_clzll, so only define FMT_BUILTIN_CLZ using the
 // MSVC intrinsics if the clz and clzll builtins are not available.
-#if FMT_MSC_VER && !defined(FMT_BUILTIN_CLZLL) && !defined(FMT_BUILTIN_CTZLL)
+#if FMT_MSC_VERSION && !defined(FMT_BUILTIN_CLZLL) && \
+    !defined(FMT_BUILTIN_CTZLL)
 FMT_BEGIN_NAMESPACE
 namespace detail {
 // Avoid Clang with Microsoft CodeGen's -Wunknown-pragmas warning.
@@ -243,15 +239,16 @@ inline auto ctzll(uint64_t x) -> int {
 FMT_END_NAMESPACE
 #endif
 
-#ifdef FMT_HEADER_ONLY
-#  define FMT_HEADER_ONLY_CONSTEXPR20 FMT_CONSTEXPR20
-#else
-#  define FMT_HEADER_ONLY_CONSTEXPR20
-#endif
-
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
+FMT_CONSTEXPR inline void abort_fuzzing_if(bool condition) {
+  ignore_unused(condition);
+#ifdef FMT_FUZZ
+  if (condition) throw std::runtime_error("fuzzing limit reached");
+#endif
+}
+
 template <typename Streambuf> class formatbuf : public Streambuf {
  private:
   using char_type = typename Streambuf::char_type;
@@ -284,9 +281,8 @@ template <typename Streambuf> class formatbuf : public Streambuf {
 };
 
 // Implementation of std::bit_cast for pre-C++20.
-template <typename To, typename From>
+template <typename To, typename From, FMT_ENABLE_IF(sizeof(To) == sizeof(From))>
 FMT_CONSTEXPR20 auto bit_cast(const From& from) -> To {
-  static_assert(sizeof(To) == sizeof(From), "size mismatch");
 #ifdef __cpp_lib_bit_cast
   if (is_constant_evaluated()) return std::bit_cast<To>(from);
 #endif
@@ -310,29 +306,115 @@ inline auto is_big_endian() -> bool {
 #endif
 }
 
-// A fallback implementation of uintptr_t for systems that lack it.
-struct fallback_uintptr {
-  unsigned char value[sizeof(void*)];
+class uint128_fallback {
+ private:
+  uint64_t lo_, hi_;
 
-  fallback_uintptr() = default;
-  explicit fallback_uintptr(const void* p) {
-    *this = bit_cast<fallback_uintptr>(p);
-    if (const_check(is_big_endian())) {
-      for (size_t i = 0, j = sizeof(void*) - 1; i < j; ++i, --j)
-        std::swap(value[i], value[j]);
+  friend uint128_fallback umul128(uint64_t x, uint64_t y) noexcept;
+
+ public:
+  constexpr uint128_fallback(uint64_t hi, uint64_t lo) : lo_(lo), hi_(hi) {}
+  constexpr uint128_fallback(uint64_t value = 0) : lo_(value), hi_(0) {}
+
+  constexpr uint64_t high() const noexcept { return hi_; }
+  constexpr uint64_t low() const noexcept { return lo_; }
+
+  template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
+  constexpr explicit operator T() const {
+    return static_cast<T>(lo_);
+  }
+
+  friend constexpr auto operator==(const uint128_fallback& lhs,
+                                   const uint128_fallback& rhs) -> bool {
+    return lhs.hi_ == rhs.hi_ && lhs.lo_ == rhs.lo_;
+  }
+  friend constexpr auto operator!=(const uint128_fallback& lhs,
+                                   const uint128_fallback& rhs) -> bool {
+    return !(lhs == rhs);
+  }
+  friend constexpr auto operator>(const uint128_fallback& lhs,
+                                  const uint128_fallback& rhs) -> bool {
+    return lhs.hi_ != rhs.hi_ ? lhs.hi_ > rhs.hi_ : lhs.lo_ > rhs.lo_;
+  }
+  friend constexpr auto operator|(const uint128_fallback& lhs,
+                                  const uint128_fallback& rhs)
+      -> uint128_fallback {
+    return {lhs.hi_ | rhs.hi_, lhs.lo_ | rhs.lo_};
+  }
+  friend constexpr auto operator&(const uint128_fallback& lhs,
+                                  const uint128_fallback& rhs)
+      -> uint128_fallback {
+    return {lhs.hi_ & rhs.hi_, lhs.lo_ & rhs.lo_};
+  }
+  friend auto operator+(const uint128_fallback& lhs,
+                        const uint128_fallback& rhs) -> uint128_fallback {
+    auto result = uint128_fallback(lhs);
+    result += rhs;
+    return result;
+  }
+  friend auto operator*(const uint128_fallback& lhs, uint32_t rhs)
+      -> uint128_fallback {
+    FMT_ASSERT(lhs.hi_ == 0, "");
+    uint64_t hi = (lhs.lo_ >> 32) * rhs;
+    uint64_t lo = (lhs.lo_ & ~uint32_t()) * rhs;
+    uint64_t new_lo = (hi << 32) + lo;
+    return {(hi >> 32) + (new_lo < lo ? 1 : 0), new_lo};
+  }
+  friend auto operator-(const uint128_fallback& lhs, uint64_t rhs)
+      -> uint128_fallback {
+    return {lhs.hi_ - (lhs.lo_ < rhs ? 1 : 0), lhs.lo_ - rhs};
+  }
+  FMT_CONSTEXPR auto operator>>(int shift) const -> uint128_fallback {
+    if (shift == 64) return {0, hi_};
+    return {hi_ >> shift, (hi_ << (64 - shift)) | (lo_ >> shift)};
+  }
+  FMT_CONSTEXPR auto operator<<(int shift) const -> uint128_fallback {
+    if (shift == 64) return {lo_, 0};
+    return {hi_ << shift | (lo_ >> (64 - shift)), (lo_ << shift)};
+  }
+  FMT_CONSTEXPR auto operator>>=(int shift) -> uint128_fallback& {
+    return *this = *this >> shift;
+  }
+  FMT_CONSTEXPR void operator+=(uint128_fallback n) {
+    uint64_t new_lo = lo_ + n.lo_;
+    uint64_t new_hi = hi_ + n.hi_ + (new_lo < lo_ ? 1 : 0);
+    FMT_ASSERT(new_hi >= hi_, "");
+    lo_ = new_lo;
+    hi_ = new_hi;
+  }
+
+  FMT_CONSTEXPR20 uint128_fallback& operator+=(uint64_t n) noexcept {
+    if (is_constant_evaluated()) {
+      lo_ += n;
+      hi_ += (lo_ < n ? 1 : 0);
+      return *this;
     }
+#if FMT_HAS_BUILTIN(__builtin_addcll)
+    unsigned long long carry;
+    lo_ = __builtin_addcll(lo_, n, 0, &carry);
+    hi_ += carry;
+#elif FMT_HAS_BUILTIN(__builtin_ia32_addcarryx_u64)
+    unsigned long long result;
+    auto carry = __builtin_ia32_addcarryx_u64(0, lo_, n, &result);
+    lo_ = result;
+    hi_ += carry;
+#elif defined(_MSC_VER) && defined(_M_X64)
+    auto carry = _addcarry_u64(0, lo_, n, &lo_);
+    _addcarry_u64(carry, hi_, 0, &hi_);
+#else
+    lo_ += n;
+    hi_ += (lo_ < n ? 1 : 0);
+#endif
+    return *this;
   }
 };
+
+using uint128_t = conditional_t<FMT_USE_INT128, uint128_opt, uint128_fallback>;
+
 #ifdef UINTPTR_MAX
 using uintptr_t = ::uintptr_t;
-inline auto to_uintptr(const void* p) -> uintptr_t {
-  return bit_cast<uintptr_t>(p);
-}
 #else
-using uintptr_t = fallback_uintptr;
-inline auto to_uintptr(const void* p) -> fallback_uintptr {
-  return fallback_uintptr(p);
-}
+using uintptr_t = uint128_t;
 #endif
 
 // Returns the largest possible value for type T. Same as
@@ -344,16 +426,31 @@ template <typename T> constexpr auto num_bits() -> int {
   return std::numeric_limits<T>::digits;
 }
 // std::numeric_limits<T>::digits may return 0 for 128-bit ints.
-template <> constexpr auto num_bits<int128_t>() -> int { return 128; }
+template <> constexpr auto num_bits<int128_opt>() -> int { return 128; }
 template <> constexpr auto num_bits<uint128_t>() -> int { return 128; }
-template <> constexpr auto num_bits<fallback_uintptr>() -> int {
-  return static_cast<int>(sizeof(void*) *
-                          std::numeric_limits<unsigned char>::digits);
+
+// A heterogeneous bit_cast used for converting 96-bit long double to uint128_t
+// and 128-bit pointers to uint128_fallback.
+template <typename To, typename From, FMT_ENABLE_IF(sizeof(To) > sizeof(From))>
+inline auto bit_cast(const From& from) -> To {
+  constexpr auto size = static_cast<int>(sizeof(From) / sizeof(unsigned));
+  struct data_t {
+    unsigned value[static_cast<unsigned>(size)];
+  } data = bit_cast<data_t>(from);
+  auto result = To();
+  if (const_check(is_big_endian())) {
+    for (int i = 0; i < size; ++i)
+      result = (result << num_bits<unsigned>()) | data.value[i];
+  } else {
+    for (int i = size - 1; i >= 0; --i)
+      result = (result << num_bits<unsigned>()) | data.value[i];
+  }
+  return result;
 }
 
 FMT_INLINE void assume(bool condition) {
   (void)condition;
-#if FMT_HAS_BUILTIN(__builtin_assume)
+#if FMT_HAS_BUILTIN(__builtin_assume) && !FMT_ICC_VERSION
   __builtin_assume(condition);
 #endif
 }
@@ -595,8 +692,8 @@ FMT_CONSTEXPR inline size_t compute_width(string_view s) {
 }
 
 inline auto compute_width(basic_string_view<char8_type> s) -> size_t {
-  return compute_width(basic_string_view<char>(
-      reinterpret_cast<const char*>(s.data()), s.size()));
+  return compute_width(
+      string_view(reinterpret_cast<const char*>(s.data()), s.size()));
 }
 
 template <typename Char>
@@ -606,9 +703,8 @@ inline auto code_point_index(basic_string_view<Char> s, size_t n) -> size_t {
 }
 
 // Calculates the index of the nth code point in a UTF-8 string.
-inline auto code_point_index(basic_string_view<char8_type> s, size_t n)
-    -> size_t {
-  const char8_type* data = s.data();
+inline auto code_point_index(string_view s, size_t n) -> size_t {
+  const char* data = s.data();
   size_t num_code_points = 0;
   for (size_t i = 0, size = s.size(); i != size; ++i) {
     if ((data[i] & 0xc0) != 0x80 && ++num_code_points > n) return i;
@@ -616,11 +712,38 @@ inline auto code_point_index(basic_string_view<char8_type> s, size_t n)
   return s.size();
 }
 
+inline auto code_point_index(basic_string_view<char8_type> s, size_t n)
+    -> size_t {
+  return code_point_index(
+      string_view(reinterpret_cast<const char*>(s.data()), s.size()), n);
+}
+
+#ifndef FMT_USE_FLOAT128
+#  ifdef __SIZEOF_FLOAT128__
+#    define FMT_USE_FLOAT128 1
+#  else
+#    define FMT_USE_FLOAT128 0
+#  endif
+#endif
+#if FMT_USE_FLOAT128
+using float128 = __float128;
+#else
+using float128 = void;
+#endif
+template <typename T> using is_float128 = std::is_same<T, float128>;
+
+template <typename T>
+using is_floating_point =
+    bool_constant<std::is_floating_point<T>::value || is_float128<T>::value>;
+
 template <typename T, bool = std::is_floating_point<T>::value>
 struct is_fast_float : bool_constant<std::numeric_limits<T>::is_iec559 &&
                                      sizeof(T) <= sizeof(double)> {};
 template <typename T> struct is_fast_float<T, false> : std::false_type {};
 
+template <typename T>
+using is_double_double = bool_constant<std::numeric_limits<T>::digits == 106>;
+
 #ifndef FMT_USE_FULL_CACHE_DRAGONBOX
 #  define FMT_USE_FULL_CACHE_DRAGONBOX 0
 #endif
@@ -698,9 +821,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
       const Allocator& alloc = Allocator())
       : alloc_(alloc) {
     this->set(store_, SIZE);
-    if (detail::is_constant_evaluated()) {
-      detail::fill_n(store_, SIZE, T{});
-    }
+    if (detail::is_constant_evaluated()) detail::fill_n(store_, SIZE, T());
   }
   FMT_CONSTEXPR20 ~basic_memory_buffer() { deallocate(); }
 
@@ -712,18 +833,14 @@ class basic_memory_buffer final : public detail::buffer<T> {
     size_t size = other.size(), capacity = other.capacity();
     if (data == other.store_) {
       this->set(store_, capacity);
-      if (detail::is_constant_evaluated()) {
-        detail::copy_str<T>(other.store_, other.store_ + size,
-                            detail::make_checked(store_, capacity));
-      } else {
-        std::uninitialized_copy(other.store_, other.store_ + size,
-                                detail::make_checked(store_, capacity));
-      }
+      detail::copy_str<T>(other.store_, other.store_ + size,
+                          detail::make_checked(store_, capacity));
     } else {
       this->set(data, capacity);
       // Set pointer to the inline array so that delete is not called
       // when deallocating.
       other.set(other.store_, 0);
+      other.clear();
     }
     this->resize(size);
   }
@@ -735,8 +852,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
     of the other object to it.
     \endrst
    */
-  FMT_CONSTEXPR20 basic_memory_buffer(basic_memory_buffer&& other)
-      FMT_NOEXCEPT {
+  FMT_CONSTEXPR20 basic_memory_buffer(basic_memory_buffer&& other) noexcept {
     move(other);
   }
 
@@ -745,8 +861,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
     Moves the content of the other ``basic_memory_buffer`` object to this one.
     \endrst
    */
-  auto operator=(basic_memory_buffer&& other) FMT_NOEXCEPT
-      -> basic_memory_buffer& {
+  auto operator=(basic_memory_buffer&& other) noexcept -> basic_memory_buffer& {
     FMT_ASSERT(this != &other, "");
     deallocate();
     move(other);
@@ -776,9 +891,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
 template <typename T, size_t SIZE, typename Allocator>
 FMT_CONSTEXPR20 void basic_memory_buffer<T, SIZE, Allocator>::grow(
     size_t size) {
-#ifdef FMT_FUZZ
-  if (size > 5000) throw std::runtime_error("fuzz mode - won't grow that much");
-#endif
+  detail::abort_fuzzing_if(size > 5000);
   const size_t max_size = std::allocator_traits<Allocator>::max_size(alloc_);
   size_t old_capacity = this->capacity();
   size_t new_capacity = old_capacity + old_capacity / 2;
@@ -820,39 +933,17 @@ class FMT_API format_error : public std::runtime_error {
   format_error& operator=(const format_error&) = default;
   format_error(format_error&&) = default;
   format_error& operator=(format_error&&) = default;
-  ~format_error() FMT_NOEXCEPT override FMT_MSC_DEFAULT;
+  ~format_error() noexcept override FMT_MSC_DEFAULT;
 };
 
-/**
-  \rst
-  Constructs a `~fmt::format_arg_store` object that contains references
-  to arguments and can be implicitly converted to `~fmt::format_args`.
-  If ``fmt`` is a compile-time string then `make_args_checked` checks
-  its validity at compile time.
-  \endrst
- */
-template <typename... Args, typename S, typename Char = char_t<S>>
-FMT_INLINE auto make_args_checked(const S& fmt,
-                                  const remove_reference_t<Args>&... args)
-    -> format_arg_store<buffer_context<Char>, remove_reference_t<Args>...> {
-  static_assert(
-      detail::count<(
-              std::is_base_of<detail::view, remove_reference_t<Args>>::value &&
-              std::is_reference<Args>::value)...>() == 0,
-      "passing views as lvalues is disallowed");
-  detail::check_format_string<Args...>(fmt);
-  return {args...};
-}
-
-// compile-time support
 namespace detail_exported {
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename Char, size_t N> struct fixed_string {
   constexpr fixed_string(const Char (&str)[N]) {
     detail::copy_str<Char, const Char*, Char*>(static_cast<const Char*>(str),
                                                str + N, data);
   }
-  Char data[N]{};
+  Char data[N] = {};
 };
 #endif
 
@@ -874,30 +965,31 @@ constexpr auto compile_string_to_view(detail::std_string_view<Char> s)
 FMT_BEGIN_DETAIL_NAMESPACE
 
 template <typename T> struct is_integral : std::is_integral<T> {};
-template <> struct is_integral<int128_t> : std::true_type {};
+template <> struct is_integral<int128_opt> : std::true_type {};
 template <> struct is_integral<uint128_t> : std::true_type {};
 
 template <typename T>
 using is_signed =
     std::integral_constant<bool, std::numeric_limits<T>::is_signed ||
-                                     std::is_same<T, int128_t>::value>;
+                                     std::is_same<T, int128_opt>::value>;
 
 // Returns true if value is negative, false otherwise.
 // Same as `value < 0` but doesn't produce warnings if T is an unsigned type.
 template <typename T, FMT_ENABLE_IF(is_signed<T>::value)>
-FMT_CONSTEXPR auto is_negative(T value) -> bool {
+constexpr auto is_negative(T value) -> bool {
   return value < 0;
 }
 template <typename T, FMT_ENABLE_IF(!is_signed<T>::value)>
-FMT_CONSTEXPR auto is_negative(T) -> bool {
+constexpr auto is_negative(T) -> bool {
   return false;
 }
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
-FMT_CONSTEXPR auto is_supported_floating_point(T) -> uint16_t {
-  return (std::is_same<T, float>::value && FMT_USE_FLOAT) ||
-         (std::is_same<T, double>::value && FMT_USE_DOUBLE) ||
-         (std::is_same<T, long double>::value && FMT_USE_LONG_DOUBLE);
+template <typename T>
+FMT_CONSTEXPR auto is_supported_floating_point(T) -> bool {
+  if (std::is_same<T, float>()) return FMT_USE_FLOAT;
+  if (std::is_same<T, double>()) return FMT_USE_DOUBLE;
+  if (std::is_same<T, long double>()) return FMT_USE_LONG_DOUBLE;
+  return true;
 }
 
 // Smallest of uint32_t, uint64_t, uint128_t that is large enough to
@@ -948,7 +1040,7 @@ template <typename T> FMT_CONSTEXPR auto count_digits_fallback(T n) -> int {
   }
 }
 #if FMT_USE_INT128
-FMT_CONSTEXPR inline auto count_digits(uint128_t n) -> int {
+FMT_CONSTEXPR inline auto count_digits(uint128_opt n) -> int {
   return count_digits_fallback(n);
 }
 #endif
@@ -989,7 +1081,7 @@ FMT_CONSTEXPR20 inline auto count_digits(uint64_t n) -> int {
 template <int BITS, typename UInt>
 FMT_CONSTEXPR auto count_digits(UInt n) -> int {
 #ifdef FMT_BUILTIN_CLZ
-  if (num_bits<UInt>() == 32)
+  if (!is_constant_evaluated() && num_bits<UInt>() == 32)
     return (FMT_BUILTIN_CLZ(static_cast<uint32_t>(n) | 1) ^ 31) / BITS + 1;
 #endif
   // Lambda avoids unreachable code warnings from NVHPC.
@@ -1002,8 +1094,6 @@ FMT_CONSTEXPR auto count_digits(UInt n) -> int {
   }(n);
 }
 
-template <> auto count_digits<4>(detail::fallback_uintptr n) -> int;
-
 #ifdef FMT_BUILTIN_CLZ
 // It is a separate function rather than a part of count_digits to workaround
 // the lack of static constexpr in constexpr functions.
@@ -1039,15 +1129,11 @@ FMT_CONSTEXPR20 inline auto count_digits(uint32_t n) -> int {
   return count_digits_fallback(n);
 }
 
-template <typename Int> constexpr auto digits10() FMT_NOEXCEPT -> int {
+template <typename Int> constexpr auto digits10() noexcept -> int {
   return std::numeric_limits<Int>::digits10;
 }
-template <> constexpr auto digits10<int128_t>() FMT_NOEXCEPT -> int {
-  return 38;
-}
-template <> constexpr auto digits10<uint128_t>() FMT_NOEXCEPT -> int {
-  return 38;
-}
+template <> constexpr auto digits10<int128_opt>() noexcept -> int { return 38; }
+template <> constexpr auto digits10<uint128_t>() noexcept -> int { return 38; }
 
 template <typename Char> struct thousands_sep_result {
   std::string grouping;
@@ -1142,35 +1228,13 @@ FMT_CONSTEXPR auto format_uint(Char* buffer, UInt value, int num_digits,
   Char* end = buffer;
   do {
     const char* digits = upper ? "0123456789ABCDEF" : "0123456789abcdef";
-    unsigned digit = (value & ((1 << BASE_BITS) - 1));
+    unsigned digit = static_cast<unsigned>(value & ((1 << BASE_BITS) - 1));
     *--buffer = static_cast<Char>(BASE_BITS < 4 ? static_cast<char>('0' + digit)
                                                 : digits[digit]);
   } while ((value >>= BASE_BITS) != 0);
   return end;
 }
 
-template <unsigned BASE_BITS, typename Char>
-auto format_uint(Char* buffer, detail::fallback_uintptr n, int num_digits,
-                 bool = false) -> Char* {
-  auto char_digits = std::numeric_limits<unsigned char>::digits / 4;
-  int start = (num_digits + char_digits - 1) / char_digits - 1;
-  if (int start_digits = num_digits % char_digits) {
-    unsigned value = n.value[start--];
-    buffer = format_uint<BASE_BITS>(buffer, value, start_digits);
-  }
-  for (; start >= 0; --start) {
-    unsigned value = n.value[start];
-    buffer += char_digits;
-    auto p = buffer;
-    for (int i = 0; i < char_digits; ++i) {
-      unsigned digit = (value & ((1 << BASE_BITS) - 1));
-      *--p = static_cast<Char>("0123456789abcdef"[digit]);
-      value >>= BASE_BITS;
-    }
-  }
-  return buffer;
-}
-
 template <unsigned BASE_BITS, typename Char, typename It, typename UInt>
 inline auto format_uint(It out, UInt value, int num_digits, bool upper = false)
     -> It {
@@ -1200,58 +1264,49 @@ class utf8_to_utf16 {
 namespace dragonbox {
 
 // Type-specific information that Dragonbox uses.
-template <class T> struct float_info;
+template <typename T, typename Enable = void> struct float_info;
 
 template <> struct float_info<float> {
   using carrier_uint = uint32_t;
-  static const int significand_bits = 23;
   static const int exponent_bits = 8;
-  static const int min_exponent = -126;
-  static const int max_exponent = 127;
-  static const int exponent_bias = -127;
-  static const int decimal_digits = 9;
   static const int kappa = 1;
   static const int big_divisor = 100;
   static const int small_divisor = 10;
   static const int min_k = -31;
   static const int max_k = 46;
-  static const int cache_bits = 64;
   static const int divisibility_check_by_5_threshold = 39;
   static const int case_fc_pm_half_lower_threshold = -1;
-  static const int case_fc_pm_half_upper_threshold = 6;
-  static const int case_fc_lower_threshold = -2;
-  static const int case_fc_upper_threshold = 6;
-  static const int case_shorter_interval_left_endpoint_lower_threshold = 2;
-  static const int case_shorter_interval_left_endpoint_upper_threshold = 3;
   static const int shorter_interval_tie_lower_threshold = -35;
   static const int shorter_interval_tie_upper_threshold = -35;
-  static const int max_trailing_zeros = 7;
 };
 
 template <> struct float_info<double> {
   using carrier_uint = uint64_t;
-  static const int significand_bits = 52;
   static const int exponent_bits = 11;
-  static const int min_exponent = -1022;
-  static const int max_exponent = 1023;
-  static const int exponent_bias = -1023;
-  static const int decimal_digits = 17;
   static const int kappa = 2;
   static const int big_divisor = 1000;
   static const int small_divisor = 100;
   static const int min_k = -292;
   static const int max_k = 326;
-  static const int cache_bits = 128;
   static const int divisibility_check_by_5_threshold = 86;
   static const int case_fc_pm_half_lower_threshold = -2;
-  static const int case_fc_pm_half_upper_threshold = 9;
-  static const int case_fc_lower_threshold = -4;
-  static const int case_fc_upper_threshold = 9;
-  static const int case_shorter_interval_left_endpoint_lower_threshold = 2;
-  static const int case_shorter_interval_left_endpoint_upper_threshold = 3;
   static const int shorter_interval_tie_lower_threshold = -77;
   static const int shorter_interval_tie_upper_threshold = -77;
-  static const int max_trailing_zeros = 16;
+};
+
+// An 80- or 128-bit floating point number.
+template <typename T>
+struct float_info<T, enable_if_t<std::numeric_limits<T>::digits == 64 ||
+                                 std::numeric_limits<T>::digits == 113 ||
+                                 is_float128<T>::value>> {
+  using carrier_uint = detail::uint128_t;
+  static const int exponent_bits = 15;
+};
+
+// A double-double floating point number.
+template <typename T>
+struct float_info<T, enable_if_t<is_double_double<T>::value>> {
+  using carrier_uint = detail::uint128_t;
 };
 
 template <typename T> struct decimal_fp {
@@ -1260,16 +1315,35 @@ template <typename T> struct decimal_fp {
   int exponent;
 };
 
-template <typename T>
-FMT_API auto to_decimal(T x) FMT_NOEXCEPT -> decimal_fp<T>;
+template <typename T> FMT_API auto to_decimal(T x) noexcept -> decimal_fp<T>;
 }  // namespace dragonbox
 
-template <typename T>
+// Returns true iff Float has the implicit bit which is not stored.
+template <typename Float> constexpr bool has_implicit_bit() {
+  // An 80-bit FP number has a 64-bit significand an no implicit bit.
+  return std::numeric_limits<Float>::digits != 64;
+}
+
+// Returns the number of significand bits stored in Float. The implicit bit is
+// not counted since it is not stored.
+template <typename Float> constexpr int num_significand_bits() {
+  // std::numeric_limits may not support __float128.
+  return is_float128<Float>() ? 112
+                              : (std::numeric_limits<Float>::digits -
+                                 (has_implicit_bit<Float>() ? 1 : 0));
+}
+
+template <typename Float>
 constexpr auto exponent_mask() ->
-    typename dragonbox::float_info<T>::carrier_uint {
-  using uint = typename dragonbox::float_info<T>::carrier_uint;
-  return ((uint(1) << dragonbox::float_info<T>::exponent_bits) - 1)
-         << dragonbox::float_info<T>::significand_bits;
+    typename dragonbox::float_info<Float>::carrier_uint {
+  using uint = typename dragonbox::float_info<Float>::carrier_uint;
+  return ((uint(1) << dragonbox::float_info<Float>::exponent_bits) - 1)
+         << num_significand_bits<Float>();
+}
+template <typename Float> constexpr auto exponent_bias() -> int {
+  // std::numeric_limits may not support __float128.
+  return is_float128<Float>() ? 16383
+                              : std::numeric_limits<Float>::max_exponent - 1;
 }
 
 // Writes the exponent exp in the form "[+-]d{2,3}" to buffer.
@@ -1294,21 +1368,248 @@ FMT_CONSTEXPR auto write_exponent(int exp, It it) -> It {
   return it;
 }
 
-template <typename T>
-FMT_HEADER_ONLY_CONSTEXPR20 auto format_float(T value, int precision,
-                                              float_specs specs,
-                                              buffer<char>& buf) -> int;
+// A floating-point number f * pow(2, e) where F is an unsigned type.
+template <typename F> struct basic_fp {
+  F f;
+  int e;
 
-// Formats a floating-point number with snprintf.
-template <typename T>
-auto snprintf_float(T value, int precision, float_specs specs,
-                    buffer<char>& buf) -> int;
+  static constexpr const int num_significand_bits =
+      static_cast<int>(sizeof(F) * num_bits<unsigned char>());
 
-template <typename T> constexpr auto promote_float(T value) -> T {
+  constexpr basic_fp() : f(0), e(0) {}
+  constexpr basic_fp(uint64_t f_val, int e_val) : f(f_val), e(e_val) {}
+
+  // Constructs fp from an IEEE754 floating-point number.
+  template <typename Float> FMT_CONSTEXPR basic_fp(Float n) { assign(n); }
+
+  // Assigns n to this and return true iff predecessor is closer than successor.
+  template <typename Float, FMT_ENABLE_IF(!is_double_double<Float>::value)>
+  FMT_CONSTEXPR auto assign(Float n) -> bool {
+    static_assert(std::numeric_limits<Float>::digits <= 113, "unsupported FP");
+    // Assume Float is in the format [sign][exponent][significand].
+    using carrier_uint = typename dragonbox::float_info<Float>::carrier_uint;
+    const auto num_float_significand_bits =
+        detail::num_significand_bits<Float>();
+    const auto implicit_bit = carrier_uint(1) << num_float_significand_bits;
+    const auto significand_mask = implicit_bit - 1;
+    auto u = bit_cast<carrier_uint>(n);
+    f = static_cast<F>(u & significand_mask);
+    auto biased_e = static_cast<int>((u & exponent_mask<Float>()) >>
+                                     num_float_significand_bits);
+    // The predecessor is closer if n is a normalized power of 2 (f == 0)
+    // other than the smallest normalized number (biased_e > 1).
+    auto is_predecessor_closer = f == 0 && biased_e > 1;
+    if (biased_e == 0)
+      biased_e = 1;  // Subnormals use biased exponent 1 (min exponent).
+    else if (has_implicit_bit<Float>())
+      f += static_cast<F>(implicit_bit);
+    e = biased_e - exponent_bias<Float>() - num_float_significand_bits;
+    if (!has_implicit_bit<Float>()) ++e;
+    return is_predecessor_closer;
+  }
+
+  template <typename Float, FMT_ENABLE_IF(is_double_double<Float>::value)>
+  FMT_CONSTEXPR auto assign(Float n) -> bool {
+    static_assert(std::numeric_limits<double>::is_iec559, "unsupported FP");
+    return assign(static_cast<double>(n));
+  }
+};
+
+using fp = basic_fp<unsigned long long>;
+
+// Normalizes the value converted from double and multiplied by (1 << SHIFT).
+template <int SHIFT = 0, typename F>
+FMT_CONSTEXPR basic_fp<F> normalize(basic_fp<F> value) {
+  // Handle subnormals.
+  const auto implicit_bit = F(1) << num_significand_bits<double>();
+  const auto shifted_implicit_bit = implicit_bit << SHIFT;
+  while ((value.f & shifted_implicit_bit) == 0) {
+    value.f <<= 1;
+    --value.e;
+  }
+  // Subtract 1 to account for hidden bit.
+  const auto offset = basic_fp<F>::num_significand_bits -
+                      num_significand_bits<double>() - SHIFT - 1;
+  value.f <<= offset;
+  value.e -= offset;
   return value;
 }
-constexpr auto promote_float(float value) -> double {
-  return static_cast<double>(value);
+
+// Computes lhs * rhs / pow(2, 64) rounded to nearest with half-up tie breaking.
+FMT_CONSTEXPR inline uint64_t multiply(uint64_t lhs, uint64_t rhs) {
+#if FMT_USE_INT128
+  auto product = static_cast<__uint128_t>(lhs) * rhs;
+  auto f = static_cast<uint64_t>(product >> 64);
+  return (static_cast<uint64_t>(product) & (1ULL << 63)) != 0 ? f + 1 : f;
+#else
+  // Multiply 32-bit parts of significands.
+  uint64_t mask = (1ULL << 32) - 1;
+  uint64_t a = lhs >> 32, b = lhs & mask;
+  uint64_t c = rhs >> 32, d = rhs & mask;
+  uint64_t ac = a * c, bc = b * c, ad = a * d, bd = b * d;
+  // Compute mid 64-bit of result and round.
+  uint64_t mid = (bd >> 32) + (ad & mask) + (bc & mask) + (1U << 31);
+  return ac + (ad >> 32) + (bc >> 32) + (mid >> 32);
+#endif
+}
+
+FMT_CONSTEXPR inline fp operator*(fp x, fp y) {
+  return {multiply(x.f, y.f), x.e + y.e + 64};
+}
+
+template <typename T = void> struct basic_data {
+  // Normalized 64-bit significands of pow(10, k), for k = -348, -340, ..., 340.
+  // These are generated by support/compute-powers.py.
+  static constexpr uint64_t pow10_significands[87] = {
+      0xfa8fd5a0081c0288, 0xbaaee17fa23ebf76, 0x8b16fb203055ac76,
+      0xcf42894a5dce35ea, 0x9a6bb0aa55653b2d, 0xe61acf033d1a45df,
+      0xab70fe17c79ac6ca, 0xff77b1fcbebcdc4f, 0xbe5691ef416bd60c,
+      0x8dd01fad907ffc3c, 0xd3515c2831559a83, 0x9d71ac8fada6c9b5,
+      0xea9c227723ee8bcb, 0xaecc49914078536d, 0x823c12795db6ce57,
+      0xc21094364dfb5637, 0x9096ea6f3848984f, 0xd77485cb25823ac7,
+      0xa086cfcd97bf97f4, 0xef340a98172aace5, 0xb23867fb2a35b28e,
+      0x84c8d4dfd2c63f3b, 0xc5dd44271ad3cdba, 0x936b9fcebb25c996,
+      0xdbac6c247d62a584, 0xa3ab66580d5fdaf6, 0xf3e2f893dec3f126,
+      0xb5b5ada8aaff80b8, 0x87625f056c7c4a8b, 0xc9bcff6034c13053,
+      0x964e858c91ba2655, 0xdff9772470297ebd, 0xa6dfbd9fb8e5b88f,
+      0xf8a95fcf88747d94, 0xb94470938fa89bcf, 0x8a08f0f8bf0f156b,
+      0xcdb02555653131b6, 0x993fe2c6d07b7fac, 0xe45c10c42a2b3b06,
+      0xaa242499697392d3, 0xfd87b5f28300ca0e, 0xbce5086492111aeb,
+      0x8cbccc096f5088cc, 0xd1b71758e219652c, 0x9c40000000000000,
+      0xe8d4a51000000000, 0xad78ebc5ac620000, 0x813f3978f8940984,
+      0xc097ce7bc90715b3, 0x8f7e32ce7bea5c70, 0xd5d238a4abe98068,
+      0x9f4f2726179a2245, 0xed63a231d4c4fb27, 0xb0de65388cc8ada8,
+      0x83c7088e1aab65db, 0xc45d1df942711d9a, 0x924d692ca61be758,
+      0xda01ee641a708dea, 0xa26da3999aef774a, 0xf209787bb47d6b85,
+      0xb454e4a179dd1877, 0x865b86925b9bc5c2, 0xc83553c5c8965d3d,
+      0x952ab45cfa97a0b3, 0xde469fbd99a05fe3, 0xa59bc234db398c25,
+      0xf6c69a72a3989f5c, 0xb7dcbf5354e9bece, 0x88fcf317f22241e2,
+      0xcc20ce9bd35c78a5, 0x98165af37b2153df, 0xe2a0b5dc971f303a,
+      0xa8d9d1535ce3b396, 0xfb9b7cd9a4a7443c, 0xbb764c4ca7a44410,
+      0x8bab8eefb6409c1a, 0xd01fef10a657842c, 0x9b10a4e5e9913129,
+      0xe7109bfba19c0c9d, 0xac2820d9623bf429, 0x80444b5e7aa7cf85,
+      0xbf21e44003acdd2d, 0x8e679c2f5e44ff8f, 0xd433179d9c8cb841,
+      0x9e19db92b4e31ba9, 0xeb96bf6ebadf77d9, 0xaf87023b9bf0ee6b,
+  };
+
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
+#  pragma GCC diagnostic push
+#  pragma GCC diagnostic ignored "-Wnarrowing"
+#endif
+  // Binary exponents of pow(10, k), for k = -348, -340, ..., 340, corresponding
+  // to significands above.
+  static constexpr int16_t pow10_exponents[87] = {
+      -1220, -1193, -1166, -1140, -1113, -1087, -1060, -1034, -1007, -980, -954,
+      -927,  -901,  -874,  -847,  -821,  -794,  -768,  -741,  -715,  -688, -661,
+      -635,  -608,  -582,  -555,  -529,  -502,  -475,  -449,  -422,  -396, -369,
+      -343,  -316,  -289,  -263,  -236,  -210,  -183,  -157,  -130,  -103, -77,
+      -50,   -24,   3,     30,    56,    83,    109,   136,   162,   189,  216,
+      242,   269,   295,   322,   348,   375,   402,   428,   455,   481,  508,
+      534,   561,   588,   614,   641,   667,   694,   720,   747,   774,  800,
+      827,   853,   880,   907,   933,   960,   986,   1013,  1039,  1066};
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
+#  pragma GCC diagnostic pop
+#endif
+
+  static constexpr uint64_t power_of_10_64[20] = {
+      1, FMT_POWERS_OF_10(1ULL), FMT_POWERS_OF_10(1000000000ULL),
+      10000000000000000000ULL};
+};
+
+#if FMT_CPLUSPLUS < 201703L
+template <typename T> constexpr uint64_t basic_data<T>::pow10_significands[];
+template <typename T> constexpr int16_t basic_data<T>::pow10_exponents[];
+template <typename T> constexpr uint64_t basic_data<T>::power_of_10_64[];
+#endif
+
+// This is a struct rather than an alias to avoid shadowing warnings in gcc.
+struct data : basic_data<> {};
+
+// Returns a cached power of 10 `c_k = c_k.f * pow(2, c_k.e)` such that its
+// (binary) exponent satisfies `min_exponent <= c_k.e <= min_exponent + 28`.
+FMT_CONSTEXPR inline fp get_cached_power(int min_exponent,
+                                         int& pow10_exponent) {
+  const int shift = 32;
+  // log10(2) = 0x0.4d104d427de7fbcc...
+  const int64_t significand = 0x4d104d427de7fbcc;
+  int index = static_cast<int>(
+      ((min_exponent + fp::num_significand_bits - 1) * (significand >> shift) +
+       ((int64_t(1) << shift) - 1))  // ceil
+      >> 32                          // arithmetic shift
+  );
+  // Decimal exponent of the first (smallest) cached power of 10.
+  const int first_dec_exp = -348;
+  // Difference between 2 consecutive decimal exponents in cached powers of 10.
+  const int dec_exp_step = 8;
+  index = (index - first_dec_exp - 1) / dec_exp_step + 1;
+  pow10_exponent = first_dec_exp + index * dec_exp_step;
+  return {data::pow10_significands[index], data::pow10_exponents[index]};
+}
+
+#ifndef _MSC_VER
+#  define FMT_SNPRINTF snprintf
+#else
+FMT_API auto fmt_snprintf(char* buf, size_t size, const char* fmt, ...) -> int;
+#  define FMT_SNPRINTF fmt_snprintf
+#endif  // _MSC_VER
+
+// Formats a floating-point number with snprintf using the hexfloat format.
+template <typename T>
+auto snprintf_float(T value, int precision, float_specs specs,
+                    buffer<char>& buf) -> int {
+  // Buffer capacity must be non-zero, otherwise MSVC's vsnprintf_s will fail.
+  FMT_ASSERT(buf.capacity() > buf.size(), "empty buffer");
+  FMT_ASSERT(specs.format == float_format::hex, "");
+  static_assert(!std::is_same<T, float>::value, "");
+
+  // Build the format string.
+  char format[7];  // The longest format is "%#.*Le".
+  char* format_ptr = format;
+  *format_ptr++ = '%';
+  if (specs.showpoint) *format_ptr++ = '#';
+  if (precision >= 0) {
+    *format_ptr++ = '.';
+    *format_ptr++ = '*';
+  }
+  if (std::is_same<T, long double>()) *format_ptr++ = 'L';
+  *format_ptr++ = specs.upper ? 'A' : 'a';
+  *format_ptr = '\0';
+
+  // Format using snprintf.
+  auto offset = buf.size();
+  for (;;) {
+    auto begin = buf.data() + offset;
+    auto capacity = buf.capacity() - offset;
+    abort_fuzzing_if(precision > 100000);
+    // Suppress the warning about a nonliteral format string.
+    // Cannot use auto because of a bug in MinGW (#1532).
+    int (*snprintf_ptr)(char*, size_t, const char*, ...) = FMT_SNPRINTF;
+    int result = precision >= 0
+                     ? snprintf_ptr(begin, capacity, format, precision, value)
+                     : snprintf_ptr(begin, capacity, format, value);
+    if (result < 0) {
+      // The buffer will grow exponentially.
+      buf.try_reserve(buf.capacity() + 1);
+      continue;
+    }
+    auto size = to_unsigned(result);
+    // Size equal to capacity means that the last character was truncated.
+    if (size < capacity) {
+      buf.try_resize(size + offset);
+      return 0;
+    }
+    buf.try_reserve(size + offset + 1);  // Add 1 for the terminating '\0'.
+  }
+}
+
+template <typename T>
+using convert_float_result =
+    conditional_t<std::is_same<T, float>::value || sizeof(T) == sizeof(double),
+                  double, T>;
+
+template <typename T>
+constexpr auto convert_float(T value) -> convert_float_result<T> {
+  return static_cast<convert_float_result<T>>(value);
 }
 
 template <typename OutputIt, typename Char>
@@ -1377,11 +1678,172 @@ auto write_ptr(OutputIt out, UIntPtr value,
                : base_iterator(out, write(reserve(out, size)));
 }
 
+// Returns true iff the code point cp is printable.
+FMT_API auto is_printable(uint32_t cp) -> bool;
+
+inline auto needs_escape(uint32_t cp) -> bool {
+  return cp < 0x20 || cp == 0x7f || cp == '"' || cp == '\\' ||
+         !is_printable(cp);
+}
+
+template <typename Char> struct find_escape_result {
+  const Char* begin;
+  const Char* end;
+  uint32_t cp;
+};
+
+template <typename Char>
+using make_unsigned_char =
+    typename conditional_t<std::is_integral<Char>::value,
+                           std::make_unsigned<Char>,
+                           type_identity<uint32_t>>::type;
+
+template <typename Char>
+auto find_escape(const Char* begin, const Char* end)
+    -> find_escape_result<Char> {
+  for (; begin != end; ++begin) {
+    uint32_t cp = static_cast<make_unsigned_char<Char>>(*begin);
+    if (const_check(sizeof(Char) == 1) && cp >= 0x80) continue;
+    if (needs_escape(cp)) return {begin, begin + 1, cp};
+  }
+  return {begin, nullptr, 0};
+}
+
+inline auto find_escape(const char* begin, const char* end)
+    -> find_escape_result<char> {
+  if (!is_utf8()) return find_escape<char>(begin, end);
+  auto result = find_escape_result<char>{end, nullptr, 0};
+  for_each_codepoint(string_view(begin, to_unsigned(end - begin)),
+                     [&](uint32_t cp, string_view sv) {
+                       if (needs_escape(cp)) {
+                         result = {sv.begin(), sv.end(), cp};
+                         return false;
+                       }
+                       return true;
+                     });
+  return result;
+}
+
+#define FMT_STRING_IMPL(s, base, explicit)                                 \
+  [] {                                                                     \
+    /* Use the hidden visibility as a workaround for a GCC bug (#1973). */ \
+    /* Use a macro-like name to avoid shadowing warnings. */               \
+    struct FMT_GCC_VISIBILITY_HIDDEN FMT_COMPILE_STRING : base {           \
+      using char_type = fmt::remove_cvref_t<decltype(s[0])>;               \
+      FMT_MAYBE_UNUSED FMT_CONSTEXPR explicit                              \
+      operator fmt::basic_string_view<char_type>() const {                 \
+        return fmt::detail_exported::compile_string_to_view<char_type>(s); \
+      }                                                                    \
+    };                                                                     \
+    return FMT_COMPILE_STRING();                                           \
+  }()
+
+/**
+  \rst
+  Constructs a compile-time format string from a string literal *s*.
+
+  **Example**::
+
+    // A compile-time error because 'd' is an invalid specifier for strings.
+    std::string s = fmt::format(FMT_STRING("{:d}"), "foo");
+  \endrst
+ */
+#define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::detail::compile_string, )
+
+template <size_t width, typename Char, typename OutputIt>
+auto write_codepoint(OutputIt out, char prefix, uint32_t cp) -> OutputIt {
+  *out++ = static_cast<Char>('\\');
+  *out++ = static_cast<Char>(prefix);
+  Char buf[width];
+  fill_n(buf, width, static_cast<Char>('0'));
+  format_uint<4>(buf, cp, width);
+  return copy_str<Char>(buf, buf + width, out);
+}
+
+template <typename OutputIt, typename Char>
+auto write_escaped_cp(OutputIt out, const find_escape_result<Char>& escape)
+    -> OutputIt {
+  auto c = static_cast<Char>(escape.cp);
+  switch (escape.cp) {
+  case '\n':
+    *out++ = static_cast<Char>('\\');
+    c = static_cast<Char>('n');
+    break;
+  case '\r':
+    *out++ = static_cast<Char>('\\');
+    c = static_cast<Char>('r');
+    break;
+  case '\t':
+    *out++ = static_cast<Char>('\\');
+    c = static_cast<Char>('t');
+    break;
+  case '"':
+    FMT_FALLTHROUGH;
+  case '\'':
+    FMT_FALLTHROUGH;
+  case '\\':
+    *out++ = static_cast<Char>('\\');
+    break;
+  default:
+    if (is_utf8()) {
+      if (escape.cp < 0x100) {
+        return write_codepoint<2, Char>(out, 'x', escape.cp);
+      }
+      if (escape.cp < 0x10000) {
+        return write_codepoint<4, Char>(out, 'u', escape.cp);
+      }
+      if (escape.cp < 0x110000) {
+        return write_codepoint<8, Char>(out, 'U', escape.cp);
+      }
+    }
+    for (Char escape_char : basic_string_view<Char>(
+             escape.begin, to_unsigned(escape.end - escape.begin))) {
+      out = write_codepoint<2, Char>(out, 'x',
+                                     static_cast<uint32_t>(escape_char) & 0xFF);
+    }
+    return out;
+  }
+  *out++ = c;
+  return out;
+}
+
+template <typename Char, typename OutputIt>
+auto write_escaped_string(OutputIt out, basic_string_view<Char> str)
+    -> OutputIt {
+  *out++ = static_cast<Char>('"');
+  auto begin = str.begin(), end = str.end();
+  do {
+    auto escape = find_escape(begin, end);
+    out = copy_str<Char>(begin, escape.begin, out);
+    begin = escape.end;
+    if (!begin) break;
+    out = write_escaped_cp<OutputIt, Char>(out, escape);
+  } while (begin != end);
+  *out++ = static_cast<Char>('"');
+  return out;
+}
+
+template <typename Char, typename OutputIt>
+auto write_escaped_char(OutputIt out, Char v) -> OutputIt {
+  *out++ = static_cast<Char>('\'');
+  if ((needs_escape(static_cast<uint32_t>(v)) && v != static_cast<Char>('"')) ||
+      v == static_cast<Char>('\'')) {
+    out = write_escaped_cp(
+        out, find_escape_result<Char>{&v, &v + 1, static_cast<uint32_t>(v)});
+  } else {
+    *out++ = v;
+  }
+  *out++ = static_cast<Char>('\'');
+  return out;
+}
+
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write_char(OutputIt out, Char value,
                               const basic_format_specs<Char>& specs)
     -> OutputIt {
+  bool is_debug = specs.type == presentation_type::debug;
   return write_padded(out, specs, 1, [=](reserve_iterator<OutputIt> it) {
+    if (is_debug) return write_escaped_char(it, value);
     *it++ = value;
     return it;
   });
@@ -1647,6 +2109,45 @@ FMT_CONSTEXPR FMT_INLINE auto write(OutputIt out, T value,
   return write_int(out, make_write_int_arg(value, specs.sign), specs, loc);
 }
 
+// An output iterator that counts the number of objects written to it and
+// discards them.
+class counting_iterator {
+ private:
+  size_t count_;
+
+ public:
+  using iterator_category = std::output_iterator_tag;
+  using difference_type = std::ptrdiff_t;
+  using pointer = void;
+  using reference = void;
+  FMT_UNCHECKED_ITERATOR(counting_iterator);
+
+  struct value_type {
+    template <typename T> void operator=(const T&) {}
+  };
+
+  counting_iterator() : count_(0) {}
+
+  size_t count() const { return count_; }
+
+  counting_iterator& operator++() {
+    ++count_;
+    return *this;
+  }
+  counting_iterator operator++(int) {
+    auto it = *this;
+    ++*this;
+    return it;
+  }
+
+  friend counting_iterator operator+(counting_iterator it, difference_type n) {
+    it.count_ += static_cast<size_t>(n);
+    return it;
+  }
+
+  value_type operator*() const { return {}; }
+};
+
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write(OutputIt out, basic_string_view<Char> s,
                          const basic_format_specs<Char>& specs) -> OutputIt {
@@ -1654,10 +2155,17 @@ FMT_CONSTEXPR auto write(OutputIt out, basic_string_view<Char> s,
   auto size = s.size();
   if (specs.precision >= 0 && to_unsigned(specs.precision) < size)
     size = code_point_index(s, to_unsigned(specs.precision));
-  auto width =
-      specs.width != 0 ? compute_width(basic_string_view<Char>(data, size)) : 0;
+  bool is_debug = specs.type == presentation_type::debug;
+  size_t width = 0;
+  if (specs.width != 0) {
+    if (is_debug)
+      width = write_escaped_string(counting_iterator{}, s).count();
+    else
+      width = compute_width(basic_string_view<Char>(data, size));
+  }
   return write_padded(out, specs, size, width,
                       [=](reserve_iterator<OutputIt> it) {
+                        if (is_debug) return write_escaped_string(it, s);
                         return copy_str<Char>(data, data + size, it);
                       });
 }
@@ -1675,15 +2183,37 @@ FMT_CONSTEXPR auto write(OutputIt out, const Char* s,
     -> OutputIt {
   return check_cstring_type_spec(specs.type)
              ? write(out, basic_string_view<Char>(s), specs, {})
-             : write_ptr<Char>(out, to_uintptr(s), &specs);
+             : write_ptr<Char>(out, bit_cast<uintptr_t>(s), &specs);
+}
+
+template <typename Char, typename OutputIt, typename T,
+          FMT_ENABLE_IF(is_integral<T>::value &&
+                        !std::is_same<T, bool>::value &&
+                        !std::is_same<T, Char>::value)>
+FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
+  auto abs_value = static_cast<uint32_or_64_or_128_t<T>>(value);
+  bool negative = is_negative(value);
+  // Don't do -abs_value since it trips unsigned-integer-overflow sanitizer.
+  if (negative) abs_value = ~abs_value + 1;
+  int num_digits = count_digits(abs_value);
+  auto size = (negative ? 1 : 0) + static_cast<size_t>(num_digits);
+  auto it = reserve(out, size);
+  if (auto ptr = to_pointer<Char>(it, size)) {
+    if (negative) *ptr++ = static_cast<Char>('-');
+    format_decimal<Char>(ptr, abs_value, num_digits);
+    return out;
+  }
+  if (negative) *it++ = static_cast<Char>('-');
+  it = format_decimal<Char>(it, abs_value, num_digits).end;
+  return base_iterator(out, it);
 }
 
 template <typename Char, typename OutputIt>
-FMT_CONSTEXPR20 auto write_nonfinite(OutputIt out, bool isinf,
+FMT_CONSTEXPR20 auto write_nonfinite(OutputIt out, bool isnan,
                                      basic_format_specs<Char> specs,
                                      const float_specs& fspecs) -> OutputIt {
   auto str =
-      isinf ? (fspecs.upper ? "INF" : "inf") : (fspecs.upper ? "NAN" : "nan");
+      isnan ? (fspecs.upper ? "NAN" : "nan") : (fspecs.upper ? "INF" : "inf");
   constexpr size_t str_size = 3;
   auto sign = fspecs.sign;
   auto size = str_size + (sign ? 1 : 0);
@@ -1704,12 +2234,12 @@ struct big_decimal_fp {
   int exponent;
 };
 
-constexpr auto get_significand_size(const big_decimal_fp& fp) -> int {
-  return fp.significand_size;
+constexpr auto get_significand_size(const big_decimal_fp& f) -> int {
+  return f.significand_size;
 }
 template <typename T>
-inline auto get_significand_size(const dragonbox::decimal_fp<T>& fp) -> int {
-  return count_digits(fp.significand);
+inline auto get_significand_size(const dragonbox::decimal_fp<T>& f) -> int {
+  return count_digits(f.significand);
 }
 
 template <typename Char, typename OutputIt>
@@ -1747,7 +2277,7 @@ inline auto write_significand(Char* out, UInt significand, int significand_size,
   int floating_size = significand_size - integral_size;
   for (int i = floating_size / 2; i > 0; --i) {
     out -= 2;
-    copy2(out, digits2(significand % 100));
+    copy2(out, digits2(static_cast<std::size_t>(significand % 100)));
     significand /= 100;
   }
   if (floating_size % 2 != 0) {
@@ -1803,13 +2333,13 @@ FMT_CONSTEXPR20 auto write_significand(OutputIt out, T significand,
 
 template <typename OutputIt, typename DecimalFP, typename Char,
           typename Grouping = digit_grouping<Char>>
-FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& fp,
+FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
                                     const basic_format_specs<Char>& specs,
                                     float_specs fspecs, locale_ref loc)
     -> OutputIt {
-  auto significand = fp.significand;
-  int significand_size = get_significand_size(fp);
-  constexpr Char zero = static_cast<Char>('0');
+  auto significand = f.significand;
+  int significand_size = get_significand_size(f);
+  const Char zero = static_cast<Char>('0');
   auto sign = fspecs.sign;
   size_t size = to_unsigned(significand_size) + (sign ? 1 : 0);
   using iterator = reserve_iterator<OutputIt>;
@@ -1817,7 +2347,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& fp,
   Char decimal_point =
       fspecs.locale ? detail::decimal_point<Char>(loc) : static_cast<Char>('.');
 
-  int output_exp = fp.exponent + significand_size - 1;
+  int output_exp = f.exponent + significand_size - 1;
   auto use_exp_format = [=]() {
     if (fspecs.format == float_format::exp) return true;
     if (fspecs.format != float_format::general) return false;
@@ -1855,25 +2385,23 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& fp,
                            : base_iterator(out, write(reserve(out, size)));
   }
 
-  int exp = fp.exponent + significand_size;
-  if (fp.exponent >= 0) {
+  int exp = f.exponent + significand_size;
+  if (f.exponent >= 0) {
     // 1234e5 -> 123400000[.0+]
-    size += to_unsigned(fp.exponent);
+    size += to_unsigned(f.exponent);
     int num_zeros = fspecs.precision - exp;
-#ifdef FMT_FUZZ
-    if (num_zeros > 5000)
-      throw std::runtime_error("fuzz mode - avoiding excessive cpu use");
-#endif
+    abort_fuzzing_if(num_zeros > 5000);
     if (fspecs.showpoint) {
+      ++size;
       if (num_zeros <= 0 && fspecs.format != float_format::fixed) num_zeros = 1;
-      if (num_zeros > 0) size += to_unsigned(num_zeros) + 1;
+      if (num_zeros > 0) size += to_unsigned(num_zeros);
     }
     auto grouping = Grouping(loc, fspecs.locale);
-    size += to_unsigned(grouping.count_separators(significand_size));
+    size += to_unsigned(grouping.count_separators(exp));
     return write_padded<align::right>(out, specs, size, [&](iterator it) {
       if (sign) *it++ = detail::sign<Char>(sign);
       it = write_significand<Char>(it, significand, significand_size,
-                                   fp.exponent, grouping);
+                                   f.exponent, grouping);
       if (!fspecs.showpoint) return it;
       *it++ = decimal_point;
       return num_zeros > 0 ? detail::fill_n(it, num_zeros, zero) : it;
@@ -1924,63 +2452,713 @@ template <typename Char> class fallback_digit_grouping {
 };
 
 template <typename OutputIt, typename DecimalFP, typename Char>
-FMT_CONSTEXPR20 auto write_float(OutputIt out, const DecimalFP& fp,
+FMT_CONSTEXPR20 auto write_float(OutputIt out, const DecimalFP& f,
                                  const basic_format_specs<Char>& specs,
                                  float_specs fspecs, locale_ref loc)
     -> OutputIt {
   if (is_constant_evaluated()) {
     return do_write_float<OutputIt, DecimalFP, Char,
-                          fallback_digit_grouping<Char>>(out, fp, specs, fspecs,
+                          fallback_digit_grouping<Char>>(out, f, specs, fspecs,
                                                          loc);
   } else {
-    return do_write_float(out, fp, specs, fspecs, loc);
+    return do_write_float(out, f, specs, fspecs, loc);
   }
 }
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
-FMT_CONSTEXPR20 bool isinf(T value) {
-  if (is_constant_evaluated()) {
-#if defined(__cpp_if_constexpr)
-    if constexpr (std::numeric_limits<double>::is_iec559) {
-      auto bits = detail::bit_cast<uint64_t>(static_cast<double>(value));
-      constexpr auto significand_bits =
-          dragonbox::float_info<double>::significand_bits;
-      return (bits & exponent_mask<double>()) &&
-             !(bits & ((uint64_t(1) << significand_bits) - 1));
-    }
-#endif
-  }
-  return std::isinf(value);
+template <typename T> constexpr bool isnan(T value) {
+  return !(value >= value);  // std::isnan doesn't support __float128.
 }
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
+template <typename T, typename Enable = void>
+struct has_isfinite : std::false_type {};
+
+template <typename T>
+struct has_isfinite<T, enable_if_t<sizeof(std::isfinite(T())) != 0>>
+    : std::true_type {};
+
+template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value&&
+                                        has_isfinite<T>::value)>
 FMT_CONSTEXPR20 bool isfinite(T value) {
-  if (is_constant_evaluated()) {
-#if defined(__cpp_if_constexpr)
-    if constexpr (std::numeric_limits<double>::is_iec559) {
-      auto bits = detail::bit_cast<uint64_t>(static_cast<double>(value));
-      return (bits & exponent_mask<double>()) != exponent_mask<double>();
-    }
-#endif
-  }
+  constexpr T inf = T(std::numeric_limits<double>::infinity());
+  if (is_constant_evaluated())
+    return !detail::isnan(value) && value != inf && value != -inf;
   return std::isfinite(value);
 }
+template <typename T, FMT_ENABLE_IF(!has_isfinite<T>::value)>
+FMT_CONSTEXPR bool isfinite(T value) {
+  T inf = T(std::numeric_limits<double>::infinity());
+  // std::isfinite doesn't support __float128.
+  return !detail::isnan(value) && value != inf && value != -inf;
+}
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
+template <typename T, FMT_ENABLE_IF(is_floating_point<T>::value)>
 FMT_INLINE FMT_CONSTEXPR bool signbit(T value) {
   if (is_constant_evaluated()) {
 #ifdef __cpp_if_constexpr
     if constexpr (std::numeric_limits<double>::is_iec559) {
       auto bits = detail::bit_cast<uint64_t>(static_cast<double>(value));
-      return (bits & (uint64_t(1) << (num_bits<uint64_t>() - 1))) != 0;
+      return (bits >> (num_bits<uint64_t>() - 1)) != 0;
     }
 #endif
   }
-  return std::signbit(value);
+  return std::signbit(static_cast<double>(value));
+}
+
+enum class round_direction { unknown, up, down };
+
+// Given the divisor (normally a power of 10), the remainder = v % divisor for
+// some number v and the error, returns whether v should be rounded up, down, or
+// whether the rounding direction can't be determined due to error.
+// error should be less than divisor / 2.
+FMT_CONSTEXPR inline round_direction get_round_direction(uint64_t divisor,
+                                                         uint64_t remainder,
+                                                         uint64_t error) {
+  FMT_ASSERT(remainder < divisor, "");  // divisor - remainder won't overflow.
+  FMT_ASSERT(error < divisor, "");      // divisor - error won't overflow.
+  FMT_ASSERT(error < divisor - error, "");  // error * 2 won't overflow.
+  // Round down if (remainder + error) * 2 <= divisor.
+  if (remainder <= divisor - remainder && error * 2 <= divisor - remainder * 2)
+    return round_direction::down;
+  // Round up if (remainder - error) * 2 >= divisor.
+  if (remainder >= error &&
+      remainder - error >= divisor - (remainder - error)) {
+    return round_direction::up;
+  }
+  return round_direction::unknown;
+}
+
+namespace digits {
+enum result {
+  more,  // Generate more digits.
+  done,  // Done generating digits.
+  error  // Digit generation cancelled due to an error.
+};
+}
+
+struct gen_digits_handler {
+  char* buf;
+  int size;
+  int precision;
+  int exp10;
+  bool fixed;
+
+  FMT_CONSTEXPR digits::result on_digit(char digit, uint64_t divisor,
+                                        uint64_t remainder, uint64_t error,
+                                        bool integral) {
+    FMT_ASSERT(remainder < divisor, "");
+    buf[size++] = digit;
+    if (!integral && error >= remainder) return digits::error;
+    if (size < precision) return digits::more;
+    if (!integral) {
+      // Check if error * 2 < divisor with overflow prevention.
+      // The check is not needed for the integral part because error = 1
+      // and divisor > (1 << 32) there.
+      if (error >= divisor || error >= divisor - error) return digits::error;
+    } else {
+      FMT_ASSERT(error == 1 && divisor > 2, "");
+    }
+    auto dir = get_round_direction(divisor, remainder, error);
+    if (dir != round_direction::up)
+      return dir == round_direction::down ? digits::done : digits::error;
+    ++buf[size - 1];
+    for (int i = size - 1; i > 0 && buf[i] > '9'; --i) {
+      buf[i] = '0';
+      ++buf[i - 1];
+    }
+    if (buf[0] > '9') {
+      buf[0] = '1';
+      if (fixed)
+        buf[size++] = '0';
+      else
+        ++exp10;
+    }
+    return digits::done;
+  }
+};
+
+inline FMT_CONSTEXPR20 void adjust_precision(int& precision, int exp10) {
+  // Adjust fixed precision by exponent because it is relative to decimal
+  // point.
+  if (exp10 > 0 && precision > max_value<int>() - exp10)
+    FMT_THROW(format_error("number is too big"));
+  precision += exp10;
+}
+
+// Generates output using the Grisu digit-gen algorithm.
+// error: the size of the region (lower, upper) outside of which numbers
+// definitely do not round to value (Delta in Grisu3).
+FMT_INLINE FMT_CONSTEXPR20 auto grisu_gen_digits(fp value, uint64_t error,
+                                                 int& exp,
+                                                 gen_digits_handler& handler)
+    -> digits::result {
+  const fp one(1ULL << -value.e, value.e);
+  // The integral part of scaled value (p1 in Grisu) = value / one. It cannot be
+  // zero because it contains a product of two 64-bit numbers with MSB set (due
+  // to normalization) - 1, shifted right by at most 60 bits.
+  auto integral = static_cast<uint32_t>(value.f >> -one.e);
+  FMT_ASSERT(integral != 0, "");
+  FMT_ASSERT(integral == value.f >> -one.e, "");
+  // The fractional part of scaled value (p2 in Grisu) c = value % one.
+  uint64_t fractional = value.f & (one.f - 1);
+  exp = count_digits(integral);  // kappa in Grisu.
+  // Non-fixed formats require at least one digit and no precision adjustment.
+  if (handler.fixed) {
+    adjust_precision(handler.precision, exp + handler.exp10);
+    // Check if precision is satisfied just by leading zeros, e.g.
+    // format("{:.2f}", 0.001) gives "0.00" without generating any digits.
+    if (handler.precision <= 0) {
+      if (handler.precision < 0) return digits::done;
+      // Divide by 10 to prevent overflow.
+      uint64_t divisor = data::power_of_10_64[exp - 1] << -one.e;
+      auto dir = get_round_direction(divisor, value.f / 10, error * 10);
+      if (dir == round_direction::unknown) return digits::error;
+      handler.buf[handler.size++] = dir == round_direction::up ? '1' : '0';
+      return digits::done;
+    }
+  }
+  // Generate digits for the integral part. This can produce up to 10 digits.
+  do {
+    uint32_t digit = 0;
+    auto divmod_integral = [&](uint32_t divisor) {
+      digit = integral / divisor;
+      integral %= divisor;
+    };
+    // This optimization by Milo Yip reduces the number of integer divisions by
+    // one per iteration.
+    switch (exp) {
+    case 10:
+      divmod_integral(1000000000);
+      break;
+    case 9:
+      divmod_integral(100000000);
+      break;
+    case 8:
+      divmod_integral(10000000);
+      break;
+    case 7:
+      divmod_integral(1000000);
+      break;
+    case 6:
+      divmod_integral(100000);
+      break;
+    case 5:
+      divmod_integral(10000);
+      break;
+    case 4:
+      divmod_integral(1000);
+      break;
+    case 3:
+      divmod_integral(100);
+      break;
+    case 2:
+      divmod_integral(10);
+      break;
+    case 1:
+      digit = integral;
+      integral = 0;
+      break;
+    default:
+      FMT_ASSERT(false, "invalid number of digits");
+    }
+    --exp;
+    auto remainder = (static_cast<uint64_t>(integral) << -one.e) + fractional;
+    auto result = handler.on_digit(static_cast<char>('0' + digit),
+                                   data::power_of_10_64[exp] << -one.e,
+                                   remainder, error, true);
+    if (result != digits::more) return result;
+  } while (exp > 0);
+  // Generate digits for the fractional part.
+  for (;;) {
+    fractional *= 10;
+    error *= 10;
+    char digit = static_cast<char>('0' + (fractional >> -one.e));
+    fractional &= one.f - 1;
+    --exp;
+    auto result = handler.on_digit(digit, one.f, fractional, error, false);
+    if (result != digits::more) return result;
+  }
+}
+
+class bigint {
+ private:
+  // A bigint is stored as an array of bigits (big digits), with bigit at index
+  // 0 being the least significant one.
+  using bigit = uint32_t;
+  using double_bigit = uint64_t;
+  enum { bigits_capacity = 32 };
+  basic_memory_buffer<bigit, bigits_capacity> bigits_;
+  int exp_;
+
+  FMT_CONSTEXPR20 bigit operator[](int index) const {
+    return bigits_[to_unsigned(index)];
+  }
+  FMT_CONSTEXPR20 bigit& operator[](int index) {
+    return bigits_[to_unsigned(index)];
+  }
+
+  static constexpr const int bigit_bits = num_bits<bigit>();
+
+  friend struct formatter<bigint>;
+
+  FMT_CONSTEXPR20 void subtract_bigits(int index, bigit other, bigit& borrow) {
+    auto result = static_cast<double_bigit>((*this)[index]) - other - borrow;
+    (*this)[index] = static_cast<bigit>(result);
+    borrow = static_cast<bigit>(result >> (bigit_bits * 2 - 1));
+  }
+
+  FMT_CONSTEXPR20 void remove_leading_zeros() {
+    int num_bigits = static_cast<int>(bigits_.size()) - 1;
+    while (num_bigits > 0 && (*this)[num_bigits] == 0) --num_bigits;
+    bigits_.resize(to_unsigned(num_bigits + 1));
+  }
+
+  // Computes *this -= other assuming aligned bigints and *this >= other.
+  FMT_CONSTEXPR20 void subtract_aligned(const bigint& other) {
+    FMT_ASSERT(other.exp_ >= exp_, "unaligned bigints");
+    FMT_ASSERT(compare(*this, other) >= 0, "");
+    bigit borrow = 0;
+    int i = other.exp_ - exp_;
+    for (size_t j = 0, n = other.bigits_.size(); j != n; ++i, ++j)
+      subtract_bigits(i, other.bigits_[j], borrow);
+    while (borrow > 0) subtract_bigits(i, 0, borrow);
+    remove_leading_zeros();
+  }
+
+  FMT_CONSTEXPR20 void multiply(uint32_t value) {
+    const double_bigit wide_value = value;
+    bigit carry = 0;
+    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
+      double_bigit result = bigits_[i] * wide_value + carry;
+      bigits_[i] = static_cast<bigit>(result);
+      carry = static_cast<bigit>(result >> bigit_bits);
+    }
+    if (carry != 0) bigits_.push_back(carry);
+  }
+
+  template <typename UInt, FMT_ENABLE_IF(std::is_same<UInt, uint64_t>::value ||
+                                         std::is_same<UInt, uint128_t>::value)>
+  FMT_CONSTEXPR20 void multiply(UInt value) {
+    using half_uint =
+        conditional_t<std::is_same<UInt, uint128_t>::value, uint64_t, uint32_t>;
+    const int shift = num_bits<half_uint>() - bigit_bits;
+    const UInt lower = static_cast<half_uint>(value);
+    const UInt upper = value >> num_bits<half_uint>();
+    UInt carry = 0;
+    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
+      UInt result = lower * bigits_[i] + static_cast<bigit>(carry);
+      carry = (upper * bigits_[i] << shift) + (result >> bigit_bits) +
+              (carry >> bigit_bits);
+      bigits_[i] = static_cast<bigit>(result);
+    }
+    while (carry != 0) {
+      bigits_.push_back(static_cast<bigit>(carry));
+      carry >>= bigit_bits;
+    }
+  }
+
+  template <typename UInt, FMT_ENABLE_IF(std::is_same<UInt, uint64_t>::value ||
+                                         std::is_same<UInt, uint128_t>::value)>
+  FMT_CONSTEXPR20 void assign(UInt n) {
+    size_t num_bigits = 0;
+    do {
+      bigits_[num_bigits++] = static_cast<bigit>(n);
+      n >>= bigit_bits;
+    } while (n != 0);
+    bigits_.resize(num_bigits);
+    exp_ = 0;
+  }
+
+ public:
+  FMT_CONSTEXPR20 bigint() : exp_(0) {}
+  explicit bigint(uint64_t n) { assign(n); }
+
+  bigint(const bigint&) = delete;
+  void operator=(const bigint&) = delete;
+
+  FMT_CONSTEXPR20 void assign(const bigint& other) {
+    auto size = other.bigits_.size();
+    bigits_.resize(size);
+    auto data = other.bigits_.data();
+    std::copy(data, data + size, make_checked(bigits_.data(), size));
+    exp_ = other.exp_;
+  }
+
+  template <typename Int> FMT_CONSTEXPR20 void operator=(Int n) {
+    FMT_ASSERT(n > 0, "");
+    assign(uint64_or_128_t<Int>(n));
+  }
+
+  FMT_CONSTEXPR20 int num_bigits() const {
+    return static_cast<int>(bigits_.size()) + exp_;
+  }
+
+  FMT_NOINLINE FMT_CONSTEXPR20 bigint& operator<<=(int shift) {
+    FMT_ASSERT(shift >= 0, "");
+    exp_ += shift / bigit_bits;
+    shift %= bigit_bits;
+    if (shift == 0) return *this;
+    bigit carry = 0;
+    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
+      bigit c = bigits_[i] >> (bigit_bits - shift);
+      bigits_[i] = (bigits_[i] << shift) + carry;
+      carry = c;
+    }
+    if (carry != 0) bigits_.push_back(carry);
+    return *this;
+  }
+
+  template <typename Int> FMT_CONSTEXPR20 bigint& operator*=(Int value) {
+    FMT_ASSERT(value > 0, "");
+    multiply(uint32_or_64_or_128_t<Int>(value));
+    return *this;
+  }
+
+  friend FMT_CONSTEXPR20 int compare(const bigint& lhs, const bigint& rhs) {
+    int num_lhs_bigits = lhs.num_bigits(), num_rhs_bigits = rhs.num_bigits();
+    if (num_lhs_bigits != num_rhs_bigits)
+      return num_lhs_bigits > num_rhs_bigits ? 1 : -1;
+    int i = static_cast<int>(lhs.bigits_.size()) - 1;
+    int j = static_cast<int>(rhs.bigits_.size()) - 1;
+    int end = i - j;
+    if (end < 0) end = 0;
+    for (; i >= end; --i, --j) {
+      bigit lhs_bigit = lhs[i], rhs_bigit = rhs[j];
+      if (lhs_bigit != rhs_bigit) return lhs_bigit > rhs_bigit ? 1 : -1;
+    }
+    if (i != j) return i > j ? 1 : -1;
+    return 0;
+  }
+
+  // Returns compare(lhs1 + lhs2, rhs).
+  friend FMT_CONSTEXPR20 int add_compare(const bigint& lhs1, const bigint& lhs2,
+                                         const bigint& rhs) {
+    auto minimum = [](int a, int b) { return a < b ? a : b; };
+    auto maximum = [](int a, int b) { return a > b ? a : b; };
+    int max_lhs_bigits = maximum(lhs1.num_bigits(), lhs2.num_bigits());
+    int num_rhs_bigits = rhs.num_bigits();
+    if (max_lhs_bigits + 1 < num_rhs_bigits) return -1;
+    if (max_lhs_bigits > num_rhs_bigits) return 1;
+    auto get_bigit = [](const bigint& n, int i) -> bigit {
+      return i >= n.exp_ && i < n.num_bigits() ? n[i - n.exp_] : 0;
+    };
+    double_bigit borrow = 0;
+    int min_exp = minimum(minimum(lhs1.exp_, lhs2.exp_), rhs.exp_);
+    for (int i = num_rhs_bigits - 1; i >= min_exp; --i) {
+      double_bigit sum =
+          static_cast<double_bigit>(get_bigit(lhs1, i)) + get_bigit(lhs2, i);
+      bigit rhs_bigit = get_bigit(rhs, i);
+      if (sum > rhs_bigit + borrow) return 1;
+      borrow = rhs_bigit + borrow - sum;
+      if (borrow > 1) return -1;
+      borrow <<= bigit_bits;
+    }
+    return borrow != 0 ? -1 : 0;
+  }
+
+  // Assigns pow(10, exp) to this bigint.
+  FMT_CONSTEXPR20 void assign_pow10(int exp) {
+    FMT_ASSERT(exp >= 0, "");
+    if (exp == 0) return *this = 1;
+    // Find the top bit.
+    int bitmask = 1;
+    while (exp >= bitmask) bitmask <<= 1;
+    bitmask >>= 1;
+    // pow(10, exp) = pow(5, exp) * pow(2, exp). First compute pow(5, exp) by
+    // repeated squaring and multiplication.
+    *this = 5;
+    bitmask >>= 1;
+    while (bitmask != 0) {
+      square();
+      if ((exp & bitmask) != 0) *this *= 5;
+      bitmask >>= 1;
+    }
+    *this <<= exp;  // Multiply by pow(2, exp) by shifting.
+  }
+
+  FMT_CONSTEXPR20 void square() {
+    int num_bigits = static_cast<int>(bigits_.size());
+    int num_result_bigits = 2 * num_bigits;
+    basic_memory_buffer<bigit, bigits_capacity> n(std::move(bigits_));
+    bigits_.resize(to_unsigned(num_result_bigits));
+    auto sum = uint128_t();
+    for (int bigit_index = 0; bigit_index < num_bigits; ++bigit_index) {
+      // Compute bigit at position bigit_index of the result by adding
+      // cross-product terms n[i] * n[j] such that i + j == bigit_index.
+      for (int i = 0, j = bigit_index; j >= 0; ++i, --j) {
+        // Most terms are multiplied twice which can be optimized in the future.
+        sum += static_cast<double_bigit>(n[i]) * n[j];
+      }
+      (*this)[bigit_index] = static_cast<bigit>(sum);
+      sum >>= num_bits<bigit>();  // Compute the carry.
+    }
+    // Do the same for the top half.
+    for (int bigit_index = num_bigits; bigit_index < num_result_bigits;
+         ++bigit_index) {
+      for (int j = num_bigits - 1, i = bigit_index - j; i < num_bigits;)
+        sum += static_cast<double_bigit>(n[i++]) * n[j--];
+      (*this)[bigit_index] = static_cast<bigit>(sum);
+      sum >>= num_bits<bigit>();
+    }
+    remove_leading_zeros();
+    exp_ *= 2;
+  }
+
+  // If this bigint has a bigger exponent than other, adds trailing zero to make
+  // exponents equal. This simplifies some operations such as subtraction.
+  FMT_CONSTEXPR20 void align(const bigint& other) {
+    int exp_difference = exp_ - other.exp_;
+    if (exp_difference <= 0) return;
+    int num_bigits = static_cast<int>(bigits_.size());
+    bigits_.resize(to_unsigned(num_bigits + exp_difference));
+    for (int i = num_bigits - 1, j = i + exp_difference; i >= 0; --i, --j)
+      bigits_[j] = bigits_[i];
+    std::uninitialized_fill_n(bigits_.data(), exp_difference, 0);
+    exp_ -= exp_difference;
+  }
+
+  // Divides this bignum by divisor, assigning the remainder to this and
+  // returning the quotient.
+  FMT_CONSTEXPR20 int divmod_assign(const bigint& divisor) {
+    FMT_ASSERT(this != &divisor, "");
+    if (compare(*this, divisor) < 0) return 0;
+    FMT_ASSERT(divisor.bigits_[divisor.bigits_.size() - 1u] != 0, "");
+    align(divisor);
+    int quotient = 0;
+    do {
+      subtract_aligned(divisor);
+      ++quotient;
+    } while (compare(*this, divisor) >= 0);
+    return quotient;
+  }
+};
+
+// format_dragon flags.
+enum dragon {
+  predecessor_closer = 1,
+  fixup = 2,  // Run fixup to correct exp10 which can be off by one.
+  fixed = 4,
+};
+
+// Formats a floating-point number using a variation of the Fixed-Precision
+// Positive Floating-Point Printout ((FPP)^2) algorithm by Steele & White:
+// https://fmt.dev/papers/p372-steele.pdf.
+FMT_CONSTEXPR20 inline void format_dragon(basic_fp<uint128_t> value,
+                                          unsigned flags, int num_digits,
+                                          buffer<char>& buf, int& exp10) {
+  bigint numerator;    // 2 * R in (FPP)^2.
+  bigint denominator;  // 2 * S in (FPP)^2.
+  // lower and upper are differences between value and corresponding boundaries.
+  bigint lower;             // (M^- in (FPP)^2).
+  bigint upper_store;       // upper's value if different from lower.
+  bigint* upper = nullptr;  // (M^+ in (FPP)^2).
+  // Shift numerator and denominator by an extra bit or two (if lower boundary
+  // is closer) to make lower and upper integers. This eliminates multiplication
+  // by 2 during later computations.
+  bool is_predecessor_closer = (flags & dragon::predecessor_closer) != 0;
+  int shift = is_predecessor_closer ? 2 : 1;
+  if (value.e >= 0) {
+    numerator = value.f;
+    numerator <<= value.e + shift;
+    lower = 1;
+    lower <<= value.e;
+    if (is_predecessor_closer) {
+      upper_store = 1;
+      upper_store <<= value.e + 1;
+      upper = &upper_store;
+    }
+    denominator.assign_pow10(exp10);
+    denominator <<= shift;
+  } else if (exp10 < 0) {
+    numerator.assign_pow10(-exp10);
+    lower.assign(numerator);
+    if (is_predecessor_closer) {
+      upper_store.assign(numerator);
+      upper_store <<= 1;
+      upper = &upper_store;
+    }
+    numerator *= value.f;
+    numerator <<= shift;
+    denominator = 1;
+    denominator <<= shift - value.e;
+  } else {
+    numerator = value.f;
+    numerator <<= shift;
+    denominator.assign_pow10(exp10);
+    denominator <<= shift - value.e;
+    lower = 1;
+    if (is_predecessor_closer) {
+      upper_store = 1ULL << 1;
+      upper = &upper_store;
+    }
+  }
+  bool even = (value.f & 1) == 0;
+  if (!upper) upper = &lower;
+  if ((flags & dragon::fixup) != 0) {
+    if (add_compare(numerator, *upper, denominator) + even <= 0) {
+      --exp10;
+      numerator *= 10;
+      if (num_digits < 0) {
+        lower *= 10;
+        if (upper != &lower) *upper *= 10;
+      }
+    }
+    if ((flags & dragon::fixed) != 0) adjust_precision(num_digits, exp10 + 1);
+  }
+  // Invariant: value == (numerator / denominator) * pow(10, exp10).
+  if (num_digits < 0) {
+    // Generate the shortest representation.
+    num_digits = 0;
+    char* data = buf.data();
+    for (;;) {
+      int digit = numerator.divmod_assign(denominator);
+      bool low = compare(numerator, lower) - even < 0;  // numerator <[=] lower.
+      // numerator + upper >[=] pow10:
+      bool high = add_compare(numerator, *upper, denominator) + even > 0;
+      data[num_digits++] = static_cast<char>('0' + digit);
+      if (low || high) {
+        if (!low) {
+          ++data[num_digits - 1];
+        } else if (high) {
+          int result = add_compare(numerator, numerator, denominator);
+          // Round half to even.
+          if (result > 0 || (result == 0 && (digit % 2) != 0))
+            ++data[num_digits - 1];
+        }
+        buf.try_resize(to_unsigned(num_digits));
+        exp10 -= num_digits - 1;
+        return;
+      }
+      numerator *= 10;
+      lower *= 10;
+      if (upper != &lower) *upper *= 10;
+    }
+  }
+  // Generate the given number of digits.
+  exp10 -= num_digits - 1;
+  if (num_digits == 0) {
+    denominator *= 10;
+    auto digit = add_compare(numerator, numerator, denominator) > 0 ? '1' : '0';
+    buf.push_back(digit);
+    return;
+  }
+  buf.try_resize(to_unsigned(num_digits));
+  for (int i = 0; i < num_digits - 1; ++i) {
+    int digit = numerator.divmod_assign(denominator);
+    buf[i] = static_cast<char>('0' + digit);
+    numerator *= 10;
+  }
+  int digit = numerator.divmod_assign(denominator);
+  auto result = add_compare(numerator, numerator, denominator);
+  if (result > 0 || (result == 0 && (digit % 2) != 0)) {
+    if (digit == 9) {
+      const auto overflow = '0' + 10;
+      buf[num_digits - 1] = overflow;
+      // Propagate the carry.
+      for (int i = num_digits - 1; i > 0 && buf[i] == overflow; --i) {
+        buf[i] = '0';
+        ++buf[i - 1];
+      }
+      if (buf[0] == overflow) {
+        buf[0] = '1';
+        ++exp10;
+      }
+      return;
+    }
+    ++digit;
+  }
+  buf[num_digits - 1] = static_cast<char>('0' + digit);
+}
+
+template <typename Float>
+FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs,
+                                  buffer<char>& buf) -> int {
+  // float is passed as double to reduce the number of instantiations.
+  static_assert(!std::is_same<Float, float>::value, "");
+  FMT_ASSERT(value >= 0, "value is negative");
+  auto converted_value = convert_float(value);
+
+  const bool fixed = specs.format == float_format::fixed;
+  if (value <= 0) {  // <= instead of == to silence a warning.
+    if (precision <= 0 || !fixed) {
+      buf.push_back('0');
+      return 0;
+    }
+    buf.try_resize(to_unsigned(precision));
+    fill_n(buf.data(), precision, '0');
+    return -precision;
+  }
+
+  int exp = 0;
+  bool use_dragon = true;
+  unsigned dragon_flags = 0;
+  if (!is_fast_float<Float>()) {
+    const auto inv_log2_10 = 0.3010299956639812;  // 1 / log2(10)
+    using info = dragonbox::float_info<decltype(converted_value)>;
+    const auto f = basic_fp<typename info::carrier_uint>(converted_value);
+    // Compute exp, an approximate power of 10, such that
+    //   10^(exp - 1) <= value < 10^exp or 10^exp <= value < 10^(exp + 1).
+    // This is based on log10(value) == log2(value) / log2(10) and approximation
+    // of log2(value) by e + num_fraction_bits idea from double-conversion.
+    exp = static_cast<int>(
+        std::ceil((f.e + count_digits<1>(f.f) - 1) * inv_log2_10 - 1e-10));
+    dragon_flags = dragon::fixup;
+  } else if (!is_constant_evaluated() && precision < 0) {
+    // Use Dragonbox for the shortest format.
+    if (specs.binary32) {
+      auto dec = dragonbox::to_decimal(static_cast<float>(value));
+      write<char>(buffer_appender<char>(buf), dec.significand);
+      return dec.exponent;
+    }
+    auto dec = dragonbox::to_decimal(static_cast<double>(value));
+    write<char>(buffer_appender<char>(buf), dec.significand);
+    return dec.exponent;
+  } else {
+    // Use Grisu + Dragon4 for the given precision:
+    // https://www.cs.tufts.edu/~nr/cs257/archive/florian-loitsch/printf.pdf.
+    const int min_exp = -60;  // alpha in Grisu.
+    int cached_exp10 = 0;     // K in Grisu.
+    fp normalized = normalize(fp(converted_value));
+    const auto cached_pow = get_cached_power(
+        min_exp - (normalized.e + fp::num_significand_bits), cached_exp10);
+    normalized = normalized * cached_pow;
+    gen_digits_handler handler{buf.data(), 0, precision, -cached_exp10, fixed};
+    if (grisu_gen_digits(normalized, 1, exp, handler) != digits::error &&
+        !is_constant_evaluated()) {
+      exp += handler.exp10;
+      buf.try_resize(to_unsigned(handler.size));
+      use_dragon = false;
+    } else {
+      exp += handler.size - cached_exp10 - 1;
+      precision = handler.precision;
+    }
+  }
+  if (use_dragon) {
+    auto f = basic_fp<uint128_t>();
+    bool is_predecessor_closer = specs.binary32
+                                     ? f.assign(static_cast<float>(value))
+                                     : f.assign(converted_value);
+    if (is_predecessor_closer) dragon_flags |= dragon::predecessor_closer;
+    if (fixed) dragon_flags |= dragon::fixed;
+    // Limit precision to the maximum possible number of significant digits in
+    // an IEEE754 double because we don't need to generate zeros.
+    const int max_double_digits = 767;
+    if (precision > max_double_digits) precision = max_double_digits;
+    format_dragon(f, dragon_flags, precision, buf, exp);
+  }
+  if (!fixed && !specs.showpoint) {
+    // Remove trailing zeros.
+    auto num_digits = buf.size();
+    while (num_digits > 0 && buf[num_digits - 1] == '0') {
+      --num_digits;
+      ++exp;
+    }
+    buf.try_resize(num_digits);
+  }
+  return exp;
 }
 
 template <typename Char, typename OutputIt, typename T,
-          FMT_ENABLE_IF(std::is_floating_point<T>::value)>
+          FMT_ENABLE_IF(is_floating_point<T>::value)>
 FMT_CONSTEXPR20 auto write(OutputIt out, T value,
                            basic_format_specs<Char> specs, locale_ref loc = {})
     -> OutputIt {
@@ -1995,7 +3173,7 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value,
   }
 
   if (!detail::isfinite(value))
-    return write_nonfinite(out, detail::isinf(value), specs, fspecs);
+    return write_nonfinite(out, detail::isnan(value), specs, fspecs);
 
   if (specs.align == align::numeric && fspecs.sign) {
     auto it = reserve(out, 1);
@@ -2008,7 +3186,7 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value,
   memory_buffer buffer;
   if (fspecs.format == float_format::hex) {
     if (fspecs.sign) buffer.push_back(detail::sign<char>(fspecs.sign));
-    snprintf_float(promote_float(value), specs.precision, fspecs, buffer);
+    snprintf_float(convert_float(value), specs.precision, fspecs, buffer);
     return write_bytes<align::right>(out, {buffer.data(), buffer.size()},
                                      specs);
   }
@@ -2020,28 +3198,23 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value,
       throw_format_error("number is too big");
     else
       ++precision;
+  } else if (fspecs.format != float_format::fixed && precision == 0) {
+    precision = 1;
   }
   if (const_check(std::is_same<T, float>())) fspecs.binary32 = true;
-  if (!is_fast_float<T>()) fspecs.fallback = true;
-  int exp = format_float(promote_float(value), precision, fspecs, buffer);
+  int exp = format_float(convert_float(value), precision, fspecs, buffer);
   fspecs.precision = precision;
-  auto fp = big_decimal_fp{buffer.data(), static_cast<int>(buffer.size()), exp};
-  return write_float(out, fp, specs, fspecs, loc);
+  auto f = big_decimal_fp{buffer.data(), static_cast<int>(buffer.size()), exp};
+  return write_float(out, f, specs, fspecs, loc);
 }
 
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(is_fast_float<T>::value)>
 FMT_CONSTEXPR20 auto write(OutputIt out, T value) -> OutputIt {
-  if (is_constant_evaluated()) {
+  if (is_constant_evaluated())
     return write(out, value, basic_format_specs<Char>());
-  }
-
   if (const_check(!is_supported_floating_point(value))) return out;
 
-  using floaty = conditional_t<std::is_same<T, long double>::value, double, T>;
-  using uint = typename dragonbox::float_info<floaty>::carrier_uint;
-  auto bits = bit_cast<uint>(value);
-
   auto fspecs = float_specs();
   if (detail::signbit(value)) {
     fspecs.sign = sign::minus;
@@ -2049,16 +3222,18 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value) -> OutputIt {
   }
 
   constexpr auto specs = basic_format_specs<Char>();
+  using floaty = conditional_t<std::is_same<T, long double>::value, double, T>;
+  using uint = typename dragonbox::float_info<floaty>::carrier_uint;
   uint mask = exponent_mask<floaty>();
-  if ((bits & mask) == mask)
-    return write_nonfinite(out, std::isinf(value), specs, fspecs);
+  if ((bit_cast<uint>(value) & mask) == mask)
+    return write_nonfinite(out, std::isnan(value), specs, fspecs);
 
   auto dec = dragonbox::to_decimal(static_cast<floaty>(value));
   return write_float(out, dec, specs, fspecs, {});
 }
 
 template <typename Char, typename OutputIt, typename T,
-          FMT_ENABLE_IF(std::is_floating_point<T>::value &&
+          FMT_ENABLE_IF(is_floating_point<T>::value &&
                         !is_fast_float<T>::value)>
 inline auto write(OutputIt out, T value) -> OutputIt {
   return write(out, value, basic_format_specs<Char>());
@@ -2085,28 +3260,6 @@ constexpr auto write(OutputIt out, const T& value) -> OutputIt {
   return write<Char>(out, to_string_view(value));
 }
 
-template <typename Char, typename OutputIt, typename T,
-          FMT_ENABLE_IF(is_integral<T>::value &&
-                        !std::is_same<T, bool>::value &&
-                        !std::is_same<T, Char>::value)>
-FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
-  auto abs_value = static_cast<uint32_or_64_or_128_t<T>>(value);
-  bool negative = is_negative(value);
-  // Don't do -abs_value since it trips unsigned-integer-overflow sanitizer.
-  if (negative) abs_value = ~abs_value + 1;
-  int num_digits = count_digits(abs_value);
-  auto size = (negative ? 1 : 0) + static_cast<size_t>(num_digits);
-  auto it = reserve(out, size);
-  if (auto ptr = to_pointer<Char>(it, size)) {
-    if (negative) *ptr++ = static_cast<Char>('-');
-    format_decimal<Char>(ptr, abs_value, num_digits);
-    return out;
-  }
-  if (negative) *it++ = static_cast<Char>('-');
-  it = format_decimal<Char>(it, abs_value, num_digits).end;
-  return base_iterator(out, it);
-}
-
 // FMT_ENABLE_IF() condition separated to workaround an MSVC bug.
 template <
     typename Char, typename OutputIt, typename T,
@@ -2116,8 +3269,7 @@ template <
             type::custom_type,
     FMT_ENABLE_IF(check)>
 FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
-  return write<Char>(
-      out, static_cast<typename std::underlying_type<T>::type>(value));
+  return write<Char>(out, static_cast<underlying_t<T>>(value));
 }
 
 template <typename Char, typename OutputIt, typename T,
@@ -2155,7 +3307,7 @@ auto write(OutputIt out, const T* value,
            const basic_format_specs<Char>& specs = {}, locale_ref = {})
     -> OutputIt {
   check_pointer_type_spec(specs.type, error_handler());
-  return write_ptr<Char>(out, to_uintptr(value), &specs);
+  return write_ptr<Char>(out, bit_cast<uintptr_t>(value), &specs);
 }
 
 // A write overload that handles implicit conversions.
@@ -2163,7 +3315,7 @@ template <typename Char, typename OutputIt, typename T,
           typename Context = basic_format_context<OutputIt, Char>>
 FMT_CONSTEXPR auto write(OutputIt out, const T& value) -> enable_if_t<
     std::is_class<T>::value && !is_string<T>::value &&
-        !std::is_same<T, Char>::value &&
+        !is_floating_point<T>::value && !std::is_same<T, Char>::value &&
         !std::is_same<const T&,
                       decltype(arg_mapper<Context>().map(value))>::value,
     OutputIt> {
@@ -2356,43 +3508,17 @@ FMT_CONSTEXPR void handle_dynamic_spec(int& value,
   }
 }
 
-#define FMT_STRING_IMPL(s, base, explicit)                                 \
-  [] {                                                                     \
-    /* Use the hidden visibility as a workaround for a GCC bug (#1973). */ \
-    /* Use a macro-like name to avoid shadowing warnings. */               \
-    struct FMT_GCC_VISIBILITY_HIDDEN FMT_COMPILE_STRING : base {           \
-      using char_type = fmt::remove_cvref_t<decltype(s[0])>;               \
-      FMT_MAYBE_UNUSED FMT_CONSTEXPR explicit                              \
-      operator fmt::basic_string_view<char_type>() const {                 \
-        return fmt::detail_exported::compile_string_to_view<char_type>(s); \
-      }                                                                    \
-    };                                                                     \
-    return FMT_COMPILE_STRING();                                           \
-  }()
-
-/**
-  \rst
-  Constructs a compile-time format string from a string literal *s*.
-
-  **Example**::
-
-    // A compile-time error because 'd' is an invalid specifier for strings.
-    std::string s = fmt::format(FMT_STRING("{:d}"), "foo");
-  \endrst
- */
-#define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::compile_string, )
-
 #if FMT_USE_USER_DEFINED_LITERALS
 template <typename Char> struct udl_formatter {
   basic_string_view<Char> str;
 
   template <typename... T>
   auto operator()(T&&... args) const -> std::basic_string<Char> {
-    return vformat(str, fmt::make_args_checked<T...>(str, args...));
+    return vformat(str, fmt::make_format_args<buffer_context<Char>>(args...));
   }
 };
 
-#  if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#  if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename T, typename Char, size_t N,
           fmt::detail_exported::fixed_string<Char, N> Str>
 struct statically_named_arg : view {
@@ -2441,10 +3567,10 @@ auto vformat(const Locale& loc, basic_string_view<Char> format_str,
 using format_func = void (*)(detail::buffer<char>&, int, const char*);
 
 FMT_API void format_error_code(buffer<char>& out, int error_code,
-                               string_view message) FMT_NOEXCEPT;
+                               string_view message) noexcept;
 
 FMT_API void report_error(format_func func, int error_code,
-                          const char* message) FMT_NOEXCEPT;
+                          const char* message) noexcept;
 FMT_END_DETAIL_NAMESPACE
 
 FMT_API auto vsystem_error(int error_code, string_view format_str,
@@ -2490,12 +3616,11 @@ auto system_error(int error_code, format_string<T...> fmt, T&&... args)
   \endrst
  */
 FMT_API void format_system_error(detail::buffer<char>& out, int error_code,
-                                 const char* message) FMT_NOEXCEPT;
+                                 const char* message) noexcept;
 
 // Reports a system error without throwing an exception.
 // Can be used to report errors from destructors.
-FMT_API void report_system_error(int error_code,
-                                 const char* message) FMT_NOEXCEPT;
+FMT_API void report_system_error(int error_code, const char* message) noexcept;
 
 /** Fast integer formatter. */
 class format_int {
@@ -2577,28 +3702,6 @@ formatter<T, Char,
   return detail::write<Char>(ctx.out(), val, specs_, ctx.locale());
 }
 
-#define FMT_FORMAT_AS(Type, Base)                                        \
-  template <typename Char>                                               \
-  struct formatter<Type, Char> : formatter<Base, Char> {                 \
-    template <typename FormatContext>                                    \
-    auto format(Type const& val, FormatContext& ctx) const               \
-        -> decltype(ctx.out()) {                                         \
-      return formatter<Base, Char>::format(static_cast<Base>(val), ctx); \
-    }                                                                    \
-  }
-
-FMT_FORMAT_AS(signed char, int);
-FMT_FORMAT_AS(unsigned char, unsigned);
-FMT_FORMAT_AS(short, int);
-FMT_FORMAT_AS(unsigned short, unsigned);
-FMT_FORMAT_AS(long, long long);
-FMT_FORMAT_AS(unsigned long, unsigned long long);
-FMT_FORMAT_AS(Char*, const Char*);
-FMT_FORMAT_AS(std::basic_string<Char>, basic_string_view<Char>);
-FMT_FORMAT_AS(std::nullptr_t, const void*);
-FMT_FORMAT_AS(detail::byte, unsigned char);
-FMT_FORMAT_AS(detail::std_string_view<Char>, basic_string_view<Char>);
-
 template <typename Char>
 struct formatter<void*, Char> : formatter<const void*, Char> {
   template <typename FormatContext>
@@ -2688,6 +3791,28 @@ template <typename T> auto ptr(const std::shared_ptr<T>& p) -> const void* {
   return p.get();
 }
 
+/**
+  \rst
+  Converts ``e`` to the underlying type.
+
+  **Example**::
+
+    enum class color { red, green, blue };
+    auto s = fmt::format("{}", fmt::underlying(color::red));
+  \endrst
+ */
+template <typename Enum>
+constexpr auto underlying(Enum e) noexcept -> underlying_t<Enum> {
+  return static_cast<underlying_t<Enum>>(e);
+}
+
+namespace enums {
+template <typename Enum, FMT_ENABLE_IF(std::is_enum<Enum>::value)>
+constexpr auto format_as(Enum e) noexcept -> underlying_t<Enum> {
+  return static_cast<underlying_t<Enum>>(e);
+}
+}  // namespace enums
+
 class bytes {
  private:
   string_view data_;
@@ -2778,9 +3903,6 @@ struct join_view : detail::view {
       : begin(b), end(e), sep(s) {}
 };
 
-template <typename It, typename Sentinel, typename Char>
-using arg_join FMT_DEPRECATED_ALIAS = join_view<It, Sentinel, Char>;
-
 template <typename It, typename Sentinel, typename Char>
 struct formatter<join_view<It, Sentinel, Char>, Char> {
  private:
@@ -2818,8 +3940,8 @@ struct formatter<join_view<It, Sentinel, Char>, Char> {
   }
 
   template <typename FormatContext>
-  auto format(const join_view<It, Sentinel, Char>& value, FormatContext& ctx)
-      -> decltype(ctx.out()) {
+  auto format(const join_view<It, Sentinel, Char>& value,
+              FormatContext& ctx) const -> decltype(ctx.out()) {
     auto it = value.begin;
     auto out = ctx.out();
     if (it != value.end) {
@@ -2936,9 +4058,10 @@ void vformat_to(
     basic_format_parse_context<Char> parse_context;
     buffer_context<Char> context;
 
-    format_handler(buffer_appender<Char> out, basic_string_view<Char> str,
-                   basic_format_args<buffer_context<Char>> args, locale_ref loc)
-        : parse_context(str), context(out, args, loc) {}
+    format_handler(buffer_appender<Char> p_out, basic_string_view<Char> str,
+                   basic_format_args<buffer_context<Char>> p_args,
+                   locale_ref p_loc)
+        : parse_context(str), context(p_out, p_args, p_loc) {}
 
     void on_text(const Char* begin, const Char* end) {
       auto text = basic_string_view<Char>(begin, to_unsigned(end - begin));
@@ -2995,20 +4118,6 @@ extern template FMT_API auto thousands_sep_impl<wchar_t>(locale_ref)
     -> thousands_sep_result<wchar_t>;
 extern template FMT_API auto decimal_point_impl(locale_ref) -> char;
 extern template FMT_API auto decimal_point_impl(locale_ref) -> wchar_t;
-extern template auto format_float<double>(double value, int precision,
-                                          float_specs specs, buffer<char>& buf)
-    -> int;
-extern template auto format_float<long double>(long double value, int precision,
-                                               float_specs specs,
-                                               buffer<char>& buf) -> int;
-void snprintf_float(float, int, float_specs, buffer<char>&) = delete;
-extern template auto snprintf_float<double>(double value, int precision,
-                                            float_specs specs,
-                                            buffer<char>& buf) -> int;
-extern template auto snprintf_float<long double>(long double value,
-                                                 int precision,
-                                                 float_specs specs,
-                                                 buffer<char>& buf) -> int;
 #endif  // FMT_HEADER_ONLY
 
 FMT_END_DETAIL_NAMESPACE
@@ -3025,25 +4134,16 @@ inline namespace literals {
     fmt::print("Elapsed time: {s:.2f} seconds", "s"_a=1.23);
   \endrst
  */
-#  if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
-template <detail_exported::fixed_string Str>
-constexpr auto operator""_a()
-    -> detail::udl_arg<remove_cvref_t<decltype(Str.data[0])>,
-                       sizeof(Str.data) / sizeof(decltype(Str.data[0])), Str> {
-  return {};
+#  if FMT_USE_NONTYPE_TEMPLATE_ARGS
+template <detail_exported::fixed_string Str> constexpr auto operator""_a() {
+  using char_t = remove_cvref_t<decltype(Str.data[0])>;
+  return detail::udl_arg<char_t, sizeof(Str.data) / sizeof(char_t), Str>();
 }
 #  else
 constexpr auto operator"" _a(const char* s, size_t) -> detail::udl_arg<char> {
   return {s};
 }
 #  endif
-
-// DEPRECATED!
-// User-defined literal equivalent of fmt::format.
-FMT_DEPRECATED constexpr auto operator"" _format(const char* s, size_t n)
-    -> detail::udl_formatter<char> {
-  return {{s, n}};
-}
 }  // namespace literals
 #endif  // FMT_USE_USER_DEFINED_LITERALS
 
@@ -3060,14 +4160,6 @@ inline auto format(const Locale& loc, format_string<T...> fmt, T&&... args)
   return vformat(loc, string_view(fmt), fmt::make_format_args(args...));
 }
 
-template <typename... T, size_t SIZE, typename Allocator>
-FMT_DEPRECATED auto format_to(basic_memory_buffer<char, SIZE, Allocator>& buf,
-                              format_string<T...> fmt, T&&... args)
-    -> appender {
-  detail::vformat_to(buf, string_view(fmt), fmt::make_format_args(args...));
-  return appender(buf);
-}
-
 template <typename OutputIt, typename Locale,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value&&
                             detail::is_locale<Locale>::value)>
@@ -3090,10 +4182,6 @@ FMT_INLINE auto format_to(OutputIt out, const Locale& loc,
 FMT_MODULE_EXPORT_END
 FMT_END_NAMESPACE
 
-#ifdef FMT_DEPRECATED_INCLUDE_XCHAR
-#  include "xchar.h"
-#endif
-
 #ifdef FMT_HEADER_ONLY
 #  define FMT_FUNC inline
 #  include "format-inl.h"
diff --git a/src/fmt/locale.h b/src/fmt/locale.h
deleted file mode 100644
index 7571b5261b..0000000000
--- a/src/fmt/locale.h
+++ /dev/null
@@ -1,2 +0,0 @@
-#include "xchar.h"
-#warning fmt/locale.h is deprecated, include fmt/format.h or fmt/xchar.h instead
diff --git a/src/fmt/os.h b/src/fmt/os.h
index b64f8bbfa5..d82be1125a 100644
--- a/src/fmt/os.h
+++ b/src/fmt/os.h
@@ -9,10 +9,8 @@
 #define FMT_OS_H_
 
 #include <cerrno>
-#include <clocale>  // locale_t
 #include <cstddef>
 #include <cstdio>
-#include <cstdlib>       // strtod_l
 #include <system_error>  // std::system_error
 
 #if defined __APPLE__ || defined(__FreeBSD__)
@@ -141,7 +139,7 @@ template <typename Char> struct formatter<std::error_code, Char> {
 };
 
 #ifdef _WIN32
-FMT_API const std::error_category& system_category() FMT_NOEXCEPT;
+FMT_API const std::error_category& system_category() noexcept;
 
 FMT_BEGIN_DETAIL_NAMESPACE
 // A converter from UTF-16 to UTF-8.
@@ -165,7 +163,7 @@ class utf16_to_utf8 {
 };
 
 FMT_API void format_windows_error(buffer<char>& out, int error_code,
-                                  const char* message) FMT_NOEXCEPT;
+                                  const char* message) noexcept;
 FMT_END_DETAIL_NAMESPACE
 
 FMT_API std::system_error vwindows_error(int error_code, string_view format_str,
@@ -207,10 +205,9 @@ std::system_error windows_error(int error_code, string_view message,
 
 // Reports a Windows error without throwing an exception.
 // Can be used to report errors from destructors.
-FMT_API void report_windows_error(int error_code,
-                                  const char* message) FMT_NOEXCEPT;
+FMT_API void report_windows_error(int error_code, const char* message) noexcept;
 #else
-inline const std::error_category& system_category() FMT_NOEXCEPT {
+inline const std::error_category& system_category() noexcept {
   return std::system_category();
 }
 #endif  // _WIN32
@@ -237,13 +234,13 @@ class buffered_file {
   void operator=(const buffered_file&) = delete;
 
   // Constructs a buffered_file object which doesn't represent any file.
-  buffered_file() FMT_NOEXCEPT : file_(nullptr) {}
+  buffered_file() noexcept : file_(nullptr) {}
 
   // Destroys the object closing the file it represents if any.
-  FMT_API ~buffered_file() FMT_NOEXCEPT;
+  FMT_API ~buffered_file() noexcept;
 
  public:
-  buffered_file(buffered_file&& other) FMT_NOEXCEPT : file_(other.file_) {
+  buffered_file(buffered_file&& other) noexcept : file_(other.file_) {
     other.file_ = nullptr;
   }
 
@@ -261,11 +258,9 @@ class buffered_file {
   FMT_API void close();
 
   // Returns the pointer to a FILE object representing this file.
-  FILE* get() const FMT_NOEXCEPT { return file_; }
+  FILE* get() const noexcept { return file_; }
 
-  // We place parentheses around fileno to workaround a bug in some versions
-  // of MinGW that define fileno as a macro.
-  FMT_API int(fileno)() const;
+  FMT_API int descriptor() const;
 
   void vprint(string_view format_str, format_args args) {
     fmt::vprint(file_, format_str, args);
@@ -279,12 +274,12 @@ class buffered_file {
 
 #if FMT_USE_FCNTL
 // A file. Closed file is represented by a file object with descriptor -1.
-// Methods that are not declared with FMT_NOEXCEPT may throw
+// Methods that are not declared with noexcept may throw
 // fmt::system_error in case of failure. Note that some errors such as
 // closing the file multiple times will cause a crash on Windows rather
 // than an exception. You can get standard behavior by overriding the
 // invalid parameter handler with _set_invalid_parameter_handler.
-class file {
+class FMT_API file {
  private:
   int fd_;  // File descriptor.
 
@@ -303,16 +298,16 @@ class file {
   };
 
   // Constructs a file object which doesn't represent any file.
-  file() FMT_NOEXCEPT : fd_(-1) {}
+  file() noexcept : fd_(-1) {}
 
   // Opens a file and constructs a file object representing this file.
-  FMT_API file(cstring_view path, int oflag);
+  file(cstring_view path, int oflag);
 
  public:
   file(const file&) = delete;
   void operator=(const file&) = delete;
 
-  file(file&& other) FMT_NOEXCEPT : fd_(other.fd_) { other.fd_ = -1; }
+  file(file&& other) noexcept : fd_(other.fd_) { other.fd_ = -1; }
 
   // Move assignment is not noexcept because close may throw.
   file& operator=(file&& other) {
@@ -323,43 +318,43 @@ class file {
   }
 
   // Destroys the object closing the file it represents if any.
-  FMT_API ~file() FMT_NOEXCEPT;
+  ~file() noexcept;
 
   // Returns the file descriptor.
-  int descriptor() const FMT_NOEXCEPT { return fd_; }
+  int descriptor() const noexcept { return fd_; }
 
   // Closes the file.
-  FMT_API void close();
+  void close();
 
   // Returns the file size. The size has signed type for consistency with
   // stat::st_size.
-  FMT_API long long size() const;
+  long long size() const;
 
   // Attempts to read count bytes from the file into the specified buffer.
-  FMT_API size_t read(void* buffer, size_t count);
+  size_t read(void* buffer, size_t count);
 
   // Attempts to write count bytes from the specified buffer to the file.
-  FMT_API size_t write(const void* buffer, size_t count);
+  size_t write(const void* buffer, size_t count);
 
   // Duplicates a file descriptor with the dup function and returns
   // the duplicate as a file object.
-  FMT_API static file dup(int fd);
+  static file dup(int fd);
 
   // Makes fd be the copy of this file descriptor, closing fd first if
   // necessary.
-  FMT_API void dup2(int fd);
+  void dup2(int fd);
 
   // Makes fd be the copy of this file descriptor, closing fd first if
   // necessary.
-  FMT_API void dup2(int fd, std::error_code& ec) FMT_NOEXCEPT;
+  void dup2(int fd, std::error_code& ec) noexcept;
 
   // Creates a pipe setting up read_end and write_end file objects for reading
   // and writing respectively.
-  FMT_API static void pipe(file& read_end, file& write_end);
+  static void pipe(file& read_end, file& write_end);
 
   // Creates a buffered_file object associated with this file and detaches
   // this file object from the file.
-  FMT_API buffered_file fdopen(const char* mode);
+  buffered_file fdopen(const char* mode);
 };
 
 // Returns the memory page size.
@@ -462,7 +457,7 @@ class FMT_API ostream final : private detail::buffer<char> {
 
   * ``<integer>``: Flags passed to `open
     <https://pubs.opengroup.org/onlinepubs/007904875/functions/open.html>`_
-    (``file::WRONLY | file::CREATE`` by default)
+    (``file::WRONLY | file::CREATE | file::TRUNC`` by default)
   * ``buffer_size=<integer>``: Output buffer size
 
   **Example**::
@@ -477,50 +472,6 @@ inline ostream output_file(cstring_view path, T... params) {
 }
 #endif  // FMT_USE_FCNTL
 
-#ifdef FMT_LOCALE
-// A "C" numeric locale.
-class locale {
- private:
-#  ifdef _WIN32
-  using locale_t = _locale_t;
-
-  static void freelocale(locale_t loc) { _free_locale(loc); }
-
-  static double strtod_l(const char* nptr, char** endptr, _locale_t loc) {
-    return _strtod_l(nptr, endptr, loc);
-  }
-#  endif
-
-  locale_t locale_;
-
- public:
-  using type = locale_t;
-  locale(const locale&) = delete;
-  void operator=(const locale&) = delete;
-
-  locale() {
-#  ifndef _WIN32
-    locale_ = FMT_SYSTEM(newlocale(LC_NUMERIC_MASK, "C", nullptr));
-#  else
-    locale_ = _create_locale(LC_NUMERIC, "C");
-#  endif
-    if (!locale_) FMT_THROW(system_error(errno, "cannot create locale"));
-  }
-  ~locale() { freelocale(locale_); }
-
-  type get() const { return locale_; }
-
-  // Converts string to floating-point number and advances str past the end
-  // of the parsed input.
-  FMT_DEPRECATED double strtod(const char*& str) const {
-    char* end = nullptr;
-    double result = strtod_l(str, &end, locale_);
-    str = end;
-    return result;
-  }
-};
-using Locale FMT_DEPRECATED_ALIAS = locale;
-#endif  // FMT_LOCALE
 FMT_MODULE_EXPORT_END
 FMT_END_NAMESPACE
 
diff --git a/src/fmt/ostream.h b/src/fmt/ostream.h
index 3d716ece84..394d947c56 100644
--- a/src/fmt/ostream.h
+++ b/src/fmt/ostream.h
@@ -8,6 +8,7 @@
 #ifndef FMT_OSTREAM_H_
 #define FMT_OSTREAM_H_
 
+#include <fstream>
 #include <ostream>
 
 #include "format.h"
@@ -45,15 +46,59 @@ struct is_streamable<
     enable_if_t<
         std::is_arithmetic<T>::value || std::is_array<T>::value ||
         std::is_pointer<T>::value || std::is_same<T, char8_type>::value ||
-        std::is_same<T, std::basic_string<Char>>::value ||
+        std::is_convertible<T, fmt::basic_string_view<Char>>::value ||
         std::is_same<T, std_string_view<Char>>::value ||
         (std::is_convertible<T, int>::value && !std::is_enum<T>::value)>>
     : std::false_type {};
 
+template <typename Char> FILE* get_file(std::basic_filebuf<Char>&) {
+  return nullptr;
+}
+
+struct dummy_filebuf {
+  FILE* _Myfile;
+};
+template <typename T, typename U = int> struct ms_filebuf {
+  using type = dummy_filebuf;
+};
+template <typename T> struct ms_filebuf<T, decltype(T::_Myfile, 0)> {
+  using type = T;
+};
+using filebuf_type = ms_filebuf<std::filebuf>::type;
+
+FILE* get_file(filebuf_type& buf);
+
+// Generate a unique explicit instantion in every translation unit using a tag
+// type in an anonymous namespace.
+namespace {
+struct filebuf_access_tag {};
+}  // namespace
+template <typename Tag, typename FileMemberPtr, FileMemberPtr file>
+class filebuf_access {
+  friend FILE* get_file(filebuf_type& buf) { return buf.*file; }
+};
+template class filebuf_access<filebuf_access_tag,
+                              decltype(&filebuf_type::_Myfile),
+                              &filebuf_type::_Myfile>;
+
+inline bool write(std::filebuf& buf, fmt::string_view data) {
+  FILE* f = get_file(buf);
+  if (!f) return false;
+  print(f, data);
+  return true;
+}
+inline bool write(std::wfilebuf&, fmt::basic_string_view<wchar_t>) {
+  return false;
+}
+
 // Write the content of buf to os.
 // It is a separate function rather than a part of vprint to simplify testing.
 template <typename Char>
 void write_buffer(std::basic_ostream<Char>& os, buffer<Char>& buf) {
+  if (const_check(FMT_MSC_VERSION)) {
+    auto filebuf = dynamic_cast<std::basic_filebuf<Char>*>(os.rdbuf());
+    if (filebuf && write(*filebuf, {buf.data(), buf.size()})) return;
+  }
   const Char* buf_data = buf.data();
   using unsigned_streamsize = std::make_unsigned<std::streamsize>::type;
   unsigned_streamsize size = buf.size();
@@ -76,38 +121,65 @@ void format_value(buffer<Char>& buf, const T& value,
 #endif
   output << value;
   output.exceptions(std::ios_base::failbit | std::ios_base::badbit);
-  buf.try_resize(buf.size());
 }
 
-// Formats an object of type T that has an overloaded ostream operator<<.
-template <typename T, typename Char>
-struct fallback_formatter<T, Char, enable_if_t<is_streamable<T, Char>::value>>
-    : private formatter<basic_string_view<Char>, Char> {
-  using formatter<basic_string_view<Char>, Char>::parse;
+template <typename T> struct streamed_view { const T& value; };
 
-  template <typename OutputIt>
-  auto format(const T& value, basic_format_context<OutputIt, Char>& ctx)
+}  // namespace detail
+
+// Formats an object of type T that has an overloaded ostream operator<<.
+template <typename Char>
+struct basic_ostream_formatter : formatter<basic_string_view<Char>, Char> {
+  template <typename T, typename OutputIt>
+  auto format(const T& value, basic_format_context<OutputIt, Char>& ctx) const
       -> OutputIt {
     auto buffer = basic_memory_buffer<Char>();
     format_value(buffer, value, ctx.locale());
     return formatter<basic_string_view<Char>, Char>::format(
         {buffer.data(), buffer.size()}, ctx);
   }
+};
 
-  // DEPRECATED!
+using ostream_formatter = basic_ostream_formatter<char>;
+
+template <typename T>
+struct formatter<detail::streamed_view<T>> : ostream_formatter {
   template <typename OutputIt>
-  auto format(const T& value, basic_printf_context<OutputIt, Char>& ctx)
-      -> OutputIt {
-    auto buffer = basic_memory_buffer<Char>();
-    format_value(buffer, value, ctx.locale());
-    return std::copy(buffer.begin(), buffer.end(), ctx.out());
+  auto format(detail::streamed_view<T> view,
+              basic_format_context<OutputIt, char>& ctx) const -> OutputIt {
+    return ostream_formatter::format(view.value, ctx);
   }
 };
+
+/**
+  \rst
+  Returns a view that formats `value` via an ostream ``operator<<``.
+
+  **Example**::
+
+    fmt::print("Current thread id: {}\n",
+               fmt::streamed(std::this_thread::get_id()));
+  \endrst
+ */
+template <typename T>
+auto streamed(const T& value) -> detail::streamed_view<T> {
+  return {value};
+}
+
+namespace detail {
+
+// Formats an object of type T that has an overloaded ostream operator<<.
+template <typename T, typename Char>
+struct fallback_formatter<T, Char, enable_if_t<is_streamable<T, Char>::value>>
+    : basic_ostream_formatter<Char> {
+  using basic_ostream_formatter<Char>::format;
+};
+
 }  // namespace detail
 
-FMT_MODULE_EXPORT
-template <typename Char>
-void vprint(std::basic_ostream<Char>& os, basic_string_view<Char> format_str,
+FMT_MODULE_EXPORT template <typename Char>
+void vprint(std::basic_ostream<Char>& os,
+            basic_string_view<type_identity_t<Char>> format_str,
             basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   auto buffer = basic_memory_buffer<Char>();
   detail::vformat_to(buffer, format_str, args);
@@ -123,13 +195,19 @@ void vprint(std::basic_ostream<Char>& os, basic_string_view<Char> format_str,
     fmt::print(cerr, "Don't {}!", "panic");
   \endrst
  */
-FMT_MODULE_EXPORT
-template <typename S, typename... Args,
-          typename Char = enable_if_t<detail::is_string<S>::value, char_t<S>>>
-void print(std::basic_ostream<Char>& os, const S& format_str, Args&&... args) {
-  vprint(os, to_string_view(format_str),
-         fmt::make_args_checked<Args...>(format_str, args...));
+FMT_MODULE_EXPORT template <typename... T>
+void print(std::ostream& os, format_string<T...> fmt, T&&... args) {
+  vprint(os, fmt, fmt::make_format_args(args...));
 }
+
+FMT_MODULE_EXPORT
+template <typename... Args>
+void print(std::wostream& os,
+           basic_format_string<wchar_t, type_identity_t<Args>...> fmt,
+           Args&&... args) {
+  vprint(os, fmt, fmt::make_format_args<buffer_context<wchar_t>>(args...));
+}
+
 FMT_END_NAMESPACE
 
 #endif  // FMT_OSTREAM_H_
diff --git a/src/fmt/printf.h b/src/fmt/printf.h
index 19d550f6cf..70a592dc26 100644
--- a/src/fmt/printf.h
+++ b/src/fmt/printf.h
@@ -10,7 +10,6 @@
 
 #include <algorithm>  // std::max
 #include <limits>     // std::numeric_limits
-#include <ostream>
 
 #include "format.h"
 
@@ -561,7 +560,7 @@ inline auto vsprintf(
     basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
     -> std::basic_string<Char> {
   basic_memory_buffer<Char> buffer;
-  vprintf(buffer, to_string_view(fmt), args);
+  vprintf(buffer, detail::to_string_view(fmt), args);
   return to_string(buffer);
 }
 
@@ -578,7 +577,8 @@ template <typename S, typename... T,
           typename Char = enable_if_t<detail::is_string<S>::value, char_t<S>>>
 inline auto sprintf(const S& fmt, const T&... args) -> std::basic_string<Char> {
   using context = basic_printf_context_t<Char>;
-  return vsprintf(to_string_view(fmt), fmt::make_format_args<context>(args...));
+  return vsprintf(detail::to_string_view(fmt),
+                  fmt::make_format_args<context>(args...));
 }
 
 template <typename S, typename Char = char_t<S>>
@@ -587,7 +587,7 @@ inline auto vfprintf(
     basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
     -> int {
   basic_memory_buffer<Char> buffer;
-  vprintf(buffer, to_string_view(fmt), args);
+  vprintf(buffer, detail::to_string_view(fmt), args);
   size_t size = buffer.size();
   return std::fwrite(buffer.data(), sizeof(Char), size, f) < size
              ? -1
@@ -606,7 +606,7 @@ inline auto vfprintf(
 template <typename S, typename... T, typename Char = char_t<S>>
 inline auto fprintf(std::FILE* f, const S& fmt, const T&... args) -> int {
   using context = basic_printf_context_t<Char>;
-  return vfprintf(f, to_string_view(fmt),
+  return vfprintf(f, detail::to_string_view(fmt),
                   fmt::make_format_args<context>(args...));
 }
 
@@ -615,7 +615,7 @@ inline auto vprintf(
     const S& fmt,
     basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
     -> int {
-  return vfprintf(stdout, to_string_view(fmt), args);
+  return vfprintf(stdout, detail::to_string_view(fmt), args);
 }
 
 /**
@@ -630,27 +630,10 @@ inline auto vprintf(
 template <typename S, typename... T, FMT_ENABLE_IF(detail::is_string<S>::value)>
 inline auto printf(const S& fmt, const T&... args) -> int {
   return vprintf(
-      to_string_view(fmt),
+      detail::to_string_view(fmt),
       fmt::make_format_args<basic_printf_context_t<char_t<S>>>(args...));
 }
 
-template <typename S, typename Char = char_t<S>>
-FMT_DEPRECATED auto vfprintf(
-    std::basic_ostream<Char>& os, const S& fmt,
-    basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
-    -> int {
-  basic_memory_buffer<Char> buffer;
-  vprintf(buffer, to_string_view(fmt), args);
-  os.write(buffer.data(), static_cast<std::streamsize>(buffer.size()));
-  return static_cast<int>(buffer.size());
-}
-template <typename S, typename... T, typename Char = char_t<S>>
-FMT_DEPRECATED auto fprintf(std::basic_ostream<Char>& os, const S& fmt,
-                            const T&... args) -> int {
-  return vfprintf(os, to_string_view(fmt),
-                  fmt::make_format_args<basic_printf_context_t<Char>>(args...));
-}
-
 FMT_MODULE_EXPORT_END
 FMT_END_NAMESPACE
 
diff --git a/src/fmt/ranges.h b/src/fmt/ranges.h
index eb9fb8a92d..10429fc8ed 100644
--- a/src/fmt/ranges.h
+++ b/src/fmt/ranges.h
@@ -55,7 +55,7 @@ template <typename T> class is_std_string_like {
   template <typename> static void check(...);
 
  public:
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       is_string<T>::value ||
       std::is_convertible<T, std_string_view<char>>::value ||
       !std::is_void<decltype(check<T>(nullptr))>::value;
@@ -70,9 +70,9 @@ template <typename T> class is_map {
 
  public:
 #ifdef FMT_FORMAT_MAP_AS_LIST
-  static FMT_CONSTEXPR_DECL const bool value = false;
+  static constexpr const bool value = false;
 #else
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value;
 #endif
 };
@@ -83,9 +83,9 @@ template <typename T> class is_set {
 
  public:
 #ifdef FMT_FORMAT_SET_AS_LIST
-  static FMT_CONSTEXPR_DECL const bool value = false;
+  static constexpr const bool value = false;
 #else
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value && !is_map<T>::value;
 #endif
 };
@@ -94,7 +94,7 @@ template <typename... Ts> struct conditional_helper {};
 
 template <typename T, typename _ = void> struct is_range_ : std::false_type {};
 
-#if !FMT_MSC_VER || FMT_MSC_VER > 1800
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION > 1800
 
 #  define FMT_DECLTYPE_RETURN(val)  \
     ->decltype(val) { return val; } \
@@ -174,12 +174,12 @@ template <typename T> class is_tuple_like_ {
   template <typename> static void check(...);
 
  public:
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value;
 };
 
 // Check for integer_sequence
-#if defined(__cpp_lib_integer_sequence) || FMT_MSC_VER >= 1900
+#if defined(__cpp_lib_integer_sequence) || FMT_MSC_VERSION >= 1900
 template <typename T, T... N>
 using integer_sequence = std::integer_sequence<T, N...>;
 template <size_t... N> using index_sequence = std::index_sequence<N...>;
@@ -202,8 +202,33 @@ template <size_t N>
 using make_index_sequence = make_integer_sequence<size_t, N>;
 #endif
 
+template <typename T>
+using tuple_index_sequence = make_index_sequence<std::tuple_size<T>::value>;
+
+template <typename T, typename C, bool = is_tuple_like_<T>::value>
+class is_tuple_formattable_ {
+ public:
+  static constexpr const bool value = false;
+};
+template <typename T, typename C> class is_tuple_formattable_<T, C, true> {
+  template <std::size_t... I>
+  static std::true_type check2(index_sequence<I...>,
+                               integer_sequence<bool, (I == I)...>);
+  static std::false_type check2(...);
+  template <std::size_t... I>
+  static decltype(check2(
+      index_sequence<I...>{},
+      integer_sequence<
+          bool, (is_formattable<typename std::tuple_element<I, T>::type,
+                                C>::value)...>{})) check(index_sequence<I...>);
+
+ public:
+  static constexpr const bool value =
+      decltype(check(tuple_index_sequence<T>{}))::value;
+};
+
 template <class Tuple, class F, size_t... Is>
-void for_each(index_sequence<Is...>, Tuple&& tup, F&& f) FMT_NOEXCEPT {
+void for_each(index_sequence<Is...>, Tuple&& tup, F&& f) noexcept {
   using std::get;
   // using free function get<I>(T) now.
   const int _[] = {0, ((void)f(get<Is>(tup)), 0)...};
@@ -221,9 +246,36 @@ template <class Tuple, class F> void for_each(Tuple&& tup, F&& f) {
   for_each(indexes, std::forward<Tuple>(tup), std::forward<F>(f));
 }
 
+#if FMT_MSC_VERSION && FMT_MSC_VERSION < 1920
+// Older MSVC doesn't get the reference type correctly for arrays.
+template <typename R> struct range_reference_type_impl {
+  using type = decltype(*detail::range_begin(std::declval<R&>()));
+};
+
+template <typename T, std::size_t N> struct range_reference_type_impl<T[N]> {
+  using type = T&;
+};
+
+template <typename T>
+using range_reference_type = typename range_reference_type_impl<T>::type;
+#else
 template <typename Range>
-using value_type =
-    remove_cvref_t<decltype(*detail::range_begin(std::declval<Range>()))>;
+using range_reference_type =
+    decltype(*detail::range_begin(std::declval<Range&>()));
+#endif
+
+// We don't use the Range's value_type for anything, but we do need the Range's
+// reference type, with cv-ref stripped.
+template <typename Range>
+using uncvref_type = remove_cvref_t<range_reference_type<Range>>;
+
+template <typename Range>
+using uncvref_first_type = remove_cvref_t<
+    decltype(std::declval<range_reference_type<Range>>().first)>;
+
+template <typename Range>
+using uncvref_second_type = remove_cvref_t<
+    decltype(std::declval<range_reference_type<Range>>().second)>;
 
 template <typename OutputIt> OutputIt write_delimiter(OutputIt out) {
   *out++ = ',';
@@ -231,286 +283,9 @@ template <typename OutputIt> OutputIt write_delimiter(OutputIt out) {
   return out;
 }
 
-struct singleton {
-  unsigned char upper;
-  unsigned char lower_count;
-};
-
-inline auto is_printable(uint16_t x, const singleton* singletons,
-                         size_t singletons_size,
-                         const unsigned char* singleton_lowers,
-                         const unsigned char* normal, size_t normal_size)
-    -> bool {
-  auto upper = x >> 8;
-  auto lower_start = 0;
-  for (size_t i = 0; i < singletons_size; ++i) {
-    auto s = singletons[i];
-    auto lower_end = lower_start + s.lower_count;
-    if (upper < s.upper) break;
-    if (upper == s.upper) {
-      for (auto j = lower_start; j < lower_end; ++j) {
-        if (singleton_lowers[j] == (x & 0xff)) return false;
-      }
-    }
-    lower_start = lower_end;
-  }
-
-  auto xsigned = static_cast<int>(x);
-  auto current = true;
-  for (size_t i = 0; i < normal_size; ++i) {
-    auto v = static_cast<int>(normal[i]);
-    auto len = (v & 0x80) != 0 ? (v & 0x7f) << 8 | normal[++i] : v;
-    xsigned -= len;
-    if (xsigned < 0) break;
-    current = !current;
-  }
-  return current;
-}
-
-// Returns true iff the code point cp is printable.
-// This code is generated by support/printable.py.
-inline auto is_printable(uint32_t cp) -> bool {
-  static constexpr singleton singletons0[] = {
-      {0x00, 1},  {0x03, 5},  {0x05, 6},  {0x06, 3},  {0x07, 6},  {0x08, 8},
-      {0x09, 17}, {0x0a, 28}, {0x0b, 25}, {0x0c, 20}, {0x0d, 16}, {0x0e, 13},
-      {0x0f, 4},  {0x10, 3},  {0x12, 18}, {0x13, 9},  {0x16, 1},  {0x17, 5},
-      {0x18, 2},  {0x19, 3},  {0x1a, 7},  {0x1c, 2},  {0x1d, 1},  {0x1f, 22},
-      {0x20, 3},  {0x2b, 3},  {0x2c, 2},  {0x2d, 11}, {0x2e, 1},  {0x30, 3},
-      {0x31, 2},  {0x32, 1},  {0xa7, 2},  {0xa9, 2},  {0xaa, 4},  {0xab, 8},
-      {0xfa, 2},  {0xfb, 5},  {0xfd, 4},  {0xfe, 3},  {0xff, 9},
-  };
-  static constexpr unsigned char singletons0_lower[] = {
-      0xad, 0x78, 0x79, 0x8b, 0x8d, 0xa2, 0x30, 0x57, 0x58, 0x8b, 0x8c, 0x90,
-      0x1c, 0x1d, 0xdd, 0x0e, 0x0f, 0x4b, 0x4c, 0xfb, 0xfc, 0x2e, 0x2f, 0x3f,
-      0x5c, 0x5d, 0x5f, 0xb5, 0xe2, 0x84, 0x8d, 0x8e, 0x91, 0x92, 0xa9, 0xb1,
-      0xba, 0xbb, 0xc5, 0xc6, 0xc9, 0xca, 0xde, 0xe4, 0xe5, 0xff, 0x00, 0x04,
-      0x11, 0x12, 0x29, 0x31, 0x34, 0x37, 0x3a, 0x3b, 0x3d, 0x49, 0x4a, 0x5d,
-      0x84, 0x8e, 0x92, 0xa9, 0xb1, 0xb4, 0xba, 0xbb, 0xc6, 0xca, 0xce, 0xcf,
-      0xe4, 0xe5, 0x00, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
-      0x3b, 0x45, 0x46, 0x49, 0x4a, 0x5e, 0x64, 0x65, 0x84, 0x91, 0x9b, 0x9d,
-      0xc9, 0xce, 0xcf, 0x0d, 0x11, 0x29, 0x45, 0x49, 0x57, 0x64, 0x65, 0x8d,
-      0x91, 0xa9, 0xb4, 0xba, 0xbb, 0xc5, 0xc9, 0xdf, 0xe4, 0xe5, 0xf0, 0x0d,
-      0x11, 0x45, 0x49, 0x64, 0x65, 0x80, 0x84, 0xb2, 0xbc, 0xbe, 0xbf, 0xd5,
-      0xd7, 0xf0, 0xf1, 0x83, 0x85, 0x8b, 0xa4, 0xa6, 0xbe, 0xbf, 0xc5, 0xc7,
-      0xce, 0xcf, 0xda, 0xdb, 0x48, 0x98, 0xbd, 0xcd, 0xc6, 0xce, 0xcf, 0x49,
-      0x4e, 0x4f, 0x57, 0x59, 0x5e, 0x5f, 0x89, 0x8e, 0x8f, 0xb1, 0xb6, 0xb7,
-      0xbf, 0xc1, 0xc6, 0xc7, 0xd7, 0x11, 0x16, 0x17, 0x5b, 0x5c, 0xf6, 0xf7,
-      0xfe, 0xff, 0x80, 0x0d, 0x6d, 0x71, 0xde, 0xdf, 0x0e, 0x0f, 0x1f, 0x6e,
-      0x6f, 0x1c, 0x1d, 0x5f, 0x7d, 0x7e, 0xae, 0xaf, 0xbb, 0xbc, 0xfa, 0x16,
-      0x17, 0x1e, 0x1f, 0x46, 0x47, 0x4e, 0x4f, 0x58, 0x5a, 0x5c, 0x5e, 0x7e,
-      0x7f, 0xb5, 0xc5, 0xd4, 0xd5, 0xdc, 0xf0, 0xf1, 0xf5, 0x72, 0x73, 0x8f,
-      0x74, 0x75, 0x96, 0x2f, 0x5f, 0x26, 0x2e, 0x2f, 0xa7, 0xaf, 0xb7, 0xbf,
-      0xc7, 0xcf, 0xd7, 0xdf, 0x9a, 0x40, 0x97, 0x98, 0x30, 0x8f, 0x1f, 0xc0,
-      0xc1, 0xce, 0xff, 0x4e, 0x4f, 0x5a, 0x5b, 0x07, 0x08, 0x0f, 0x10, 0x27,
-      0x2f, 0xee, 0xef, 0x6e, 0x6f, 0x37, 0x3d, 0x3f, 0x42, 0x45, 0x90, 0x91,
-      0xfe, 0xff, 0x53, 0x67, 0x75, 0xc8, 0xc9, 0xd0, 0xd1, 0xd8, 0xd9, 0xe7,
-      0xfe, 0xff,
-  };
-  static constexpr singleton singletons1[] = {
-      {0x00, 6},  {0x01, 1}, {0x03, 1},  {0x04, 2}, {0x08, 8},  {0x09, 2},
-      {0x0a, 5},  {0x0b, 2}, {0x0e, 4},  {0x10, 1}, {0x11, 2},  {0x12, 5},
-      {0x13, 17}, {0x14, 1}, {0x15, 2},  {0x17, 2}, {0x19, 13}, {0x1c, 5},
-      {0x1d, 8},  {0x24, 1}, {0x6a, 3},  {0x6b, 2}, {0xbc, 2},  {0xd1, 2},
-      {0xd4, 12}, {0xd5, 9}, {0xd6, 2},  {0xd7, 2}, {0xda, 1},  {0xe0, 5},
-      {0xe1, 2},  {0xe8, 2}, {0xee, 32}, {0xf0, 4}, {0xf8, 2},  {0xf9, 2},
-      {0xfa, 2},  {0xfb, 1},
-  };
-  static constexpr unsigned char singletons1_lower[] = {
-      0x0c, 0x27, 0x3b, 0x3e, 0x4e, 0x4f, 0x8f, 0x9e, 0x9e, 0x9f, 0x06, 0x07,
-      0x09, 0x36, 0x3d, 0x3e, 0x56, 0xf3, 0xd0, 0xd1, 0x04, 0x14, 0x18, 0x36,
-      0x37, 0x56, 0x57, 0x7f, 0xaa, 0xae, 0xaf, 0xbd, 0x35, 0xe0, 0x12, 0x87,
-      0x89, 0x8e, 0x9e, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
-      0x45, 0x46, 0x49, 0x4a, 0x4e, 0x4f, 0x64, 0x65, 0x5c, 0xb6, 0xb7, 0x1b,
-      0x1c, 0x07, 0x08, 0x0a, 0x0b, 0x14, 0x17, 0x36, 0x39, 0x3a, 0xa8, 0xa9,
-      0xd8, 0xd9, 0x09, 0x37, 0x90, 0x91, 0xa8, 0x07, 0x0a, 0x3b, 0x3e, 0x66,
-      0x69, 0x8f, 0x92, 0x6f, 0x5f, 0xee, 0xef, 0x5a, 0x62, 0x9a, 0x9b, 0x27,
-      0x28, 0x55, 0x9d, 0xa0, 0xa1, 0xa3, 0xa4, 0xa7, 0xa8, 0xad, 0xba, 0xbc,
-      0xc4, 0x06, 0x0b, 0x0c, 0x15, 0x1d, 0x3a, 0x3f, 0x45, 0x51, 0xa6, 0xa7,
-      0xcc, 0xcd, 0xa0, 0x07, 0x19, 0x1a, 0x22, 0x25, 0x3e, 0x3f, 0xc5, 0xc6,
-      0x04, 0x20, 0x23, 0x25, 0x26, 0x28, 0x33, 0x38, 0x3a, 0x48, 0x4a, 0x4c,
-      0x50, 0x53, 0x55, 0x56, 0x58, 0x5a, 0x5c, 0x5e, 0x60, 0x63, 0x65, 0x66,
-      0x6b, 0x73, 0x78, 0x7d, 0x7f, 0x8a, 0xa4, 0xaa, 0xaf, 0xb0, 0xc0, 0xd0,
-      0xae, 0xaf, 0x79, 0xcc, 0x6e, 0x6f, 0x93,
-  };
-  static constexpr unsigned char normal0[] = {
-      0x00, 0x20, 0x5f, 0x22, 0x82, 0xdf, 0x04, 0x82, 0x44, 0x08, 0x1b, 0x04,
-      0x06, 0x11, 0x81, 0xac, 0x0e, 0x80, 0xab, 0x35, 0x28, 0x0b, 0x80, 0xe0,
-      0x03, 0x19, 0x08, 0x01, 0x04, 0x2f, 0x04, 0x34, 0x04, 0x07, 0x03, 0x01,
-      0x07, 0x06, 0x07, 0x11, 0x0a, 0x50, 0x0f, 0x12, 0x07, 0x55, 0x07, 0x03,
-      0x04, 0x1c, 0x0a, 0x09, 0x03, 0x08, 0x03, 0x07, 0x03, 0x02, 0x03, 0x03,
-      0x03, 0x0c, 0x04, 0x05, 0x03, 0x0b, 0x06, 0x01, 0x0e, 0x15, 0x05, 0x3a,
-      0x03, 0x11, 0x07, 0x06, 0x05, 0x10, 0x07, 0x57, 0x07, 0x02, 0x07, 0x15,
-      0x0d, 0x50, 0x04, 0x43, 0x03, 0x2d, 0x03, 0x01, 0x04, 0x11, 0x06, 0x0f,
-      0x0c, 0x3a, 0x04, 0x1d, 0x25, 0x5f, 0x20, 0x6d, 0x04, 0x6a, 0x25, 0x80,
-      0xc8, 0x05, 0x82, 0xb0, 0x03, 0x1a, 0x06, 0x82, 0xfd, 0x03, 0x59, 0x07,
-      0x15, 0x0b, 0x17, 0x09, 0x14, 0x0c, 0x14, 0x0c, 0x6a, 0x06, 0x0a, 0x06,
-      0x1a, 0x06, 0x59, 0x07, 0x2b, 0x05, 0x46, 0x0a, 0x2c, 0x04, 0x0c, 0x04,
-      0x01, 0x03, 0x31, 0x0b, 0x2c, 0x04, 0x1a, 0x06, 0x0b, 0x03, 0x80, 0xac,
-      0x06, 0x0a, 0x06, 0x21, 0x3f, 0x4c, 0x04, 0x2d, 0x03, 0x74, 0x08, 0x3c,
-      0x03, 0x0f, 0x03, 0x3c, 0x07, 0x38, 0x08, 0x2b, 0x05, 0x82, 0xff, 0x11,
-      0x18, 0x08, 0x2f, 0x11, 0x2d, 0x03, 0x20, 0x10, 0x21, 0x0f, 0x80, 0x8c,
-      0x04, 0x82, 0x97, 0x19, 0x0b, 0x15, 0x88, 0x94, 0x05, 0x2f, 0x05, 0x3b,
-      0x07, 0x02, 0x0e, 0x18, 0x09, 0x80, 0xb3, 0x2d, 0x74, 0x0c, 0x80, 0xd6,
-      0x1a, 0x0c, 0x05, 0x80, 0xff, 0x05, 0x80, 0xdf, 0x0c, 0xee, 0x0d, 0x03,
-      0x84, 0x8d, 0x03, 0x37, 0x09, 0x81, 0x5c, 0x14, 0x80, 0xb8, 0x08, 0x80,
-      0xcb, 0x2a, 0x38, 0x03, 0x0a, 0x06, 0x38, 0x08, 0x46, 0x08, 0x0c, 0x06,
-      0x74, 0x0b, 0x1e, 0x03, 0x5a, 0x04, 0x59, 0x09, 0x80, 0x83, 0x18, 0x1c,
-      0x0a, 0x16, 0x09, 0x4c, 0x04, 0x80, 0x8a, 0x06, 0xab, 0xa4, 0x0c, 0x17,
-      0x04, 0x31, 0xa1, 0x04, 0x81, 0xda, 0x26, 0x07, 0x0c, 0x05, 0x05, 0x80,
-      0xa5, 0x11, 0x81, 0x6d, 0x10, 0x78, 0x28, 0x2a, 0x06, 0x4c, 0x04, 0x80,
-      0x8d, 0x04, 0x80, 0xbe, 0x03, 0x1b, 0x03, 0x0f, 0x0d,
-  };
-  static constexpr unsigned char normal1[] = {
-      0x5e, 0x22, 0x7b, 0x05, 0x03, 0x04, 0x2d, 0x03, 0x66, 0x03, 0x01, 0x2f,
-      0x2e, 0x80, 0x82, 0x1d, 0x03, 0x31, 0x0f, 0x1c, 0x04, 0x24, 0x09, 0x1e,
-      0x05, 0x2b, 0x05, 0x44, 0x04, 0x0e, 0x2a, 0x80, 0xaa, 0x06, 0x24, 0x04,
-      0x24, 0x04, 0x28, 0x08, 0x34, 0x0b, 0x01, 0x80, 0x90, 0x81, 0x37, 0x09,
-      0x16, 0x0a, 0x08, 0x80, 0x98, 0x39, 0x03, 0x63, 0x08, 0x09, 0x30, 0x16,
-      0x05, 0x21, 0x03, 0x1b, 0x05, 0x01, 0x40, 0x38, 0x04, 0x4b, 0x05, 0x2f,
-      0x04, 0x0a, 0x07, 0x09, 0x07, 0x40, 0x20, 0x27, 0x04, 0x0c, 0x09, 0x36,
-      0x03, 0x3a, 0x05, 0x1a, 0x07, 0x04, 0x0c, 0x07, 0x50, 0x49, 0x37, 0x33,
-      0x0d, 0x33, 0x07, 0x2e, 0x08, 0x0a, 0x81, 0x26, 0x52, 0x4e, 0x28, 0x08,
-      0x2a, 0x56, 0x1c, 0x14, 0x17, 0x09, 0x4e, 0x04, 0x1e, 0x0f, 0x43, 0x0e,
-      0x19, 0x07, 0x0a, 0x06, 0x48, 0x08, 0x27, 0x09, 0x75, 0x0b, 0x3f, 0x41,
-      0x2a, 0x06, 0x3b, 0x05, 0x0a, 0x06, 0x51, 0x06, 0x01, 0x05, 0x10, 0x03,
-      0x05, 0x80, 0x8b, 0x62, 0x1e, 0x48, 0x08, 0x0a, 0x80, 0xa6, 0x5e, 0x22,
-      0x45, 0x0b, 0x0a, 0x06, 0x0d, 0x13, 0x39, 0x07, 0x0a, 0x36, 0x2c, 0x04,
-      0x10, 0x80, 0xc0, 0x3c, 0x64, 0x53, 0x0c, 0x48, 0x09, 0x0a, 0x46, 0x45,
-      0x1b, 0x48, 0x08, 0x53, 0x1d, 0x39, 0x81, 0x07, 0x46, 0x0a, 0x1d, 0x03,
-      0x47, 0x49, 0x37, 0x03, 0x0e, 0x08, 0x0a, 0x06, 0x39, 0x07, 0x0a, 0x81,
-      0x36, 0x19, 0x80, 0xb7, 0x01, 0x0f, 0x32, 0x0d, 0x83, 0x9b, 0x66, 0x75,
-      0x0b, 0x80, 0xc4, 0x8a, 0xbc, 0x84, 0x2f, 0x8f, 0xd1, 0x82, 0x47, 0xa1,
-      0xb9, 0x82, 0x39, 0x07, 0x2a, 0x04, 0x02, 0x60, 0x26, 0x0a, 0x46, 0x0a,
-      0x28, 0x05, 0x13, 0x82, 0xb0, 0x5b, 0x65, 0x4b, 0x04, 0x39, 0x07, 0x11,
-      0x40, 0x05, 0x0b, 0x02, 0x0e, 0x97, 0xf8, 0x08, 0x84, 0xd6, 0x2a, 0x09,
-      0xa2, 0xf7, 0x81, 0x1f, 0x31, 0x03, 0x11, 0x04, 0x08, 0x81, 0x8c, 0x89,
-      0x04, 0x6b, 0x05, 0x0d, 0x03, 0x09, 0x07, 0x10, 0x93, 0x60, 0x80, 0xf6,
-      0x0a, 0x73, 0x08, 0x6e, 0x17, 0x46, 0x80, 0x9a, 0x14, 0x0c, 0x57, 0x09,
-      0x19, 0x80, 0x87, 0x81, 0x47, 0x03, 0x85, 0x42, 0x0f, 0x15, 0x85, 0x50,
-      0x2b, 0x80, 0xd5, 0x2d, 0x03, 0x1a, 0x04, 0x02, 0x81, 0x70, 0x3a, 0x05,
-      0x01, 0x85, 0x00, 0x80, 0xd7, 0x29, 0x4c, 0x04, 0x0a, 0x04, 0x02, 0x83,
-      0x11, 0x44, 0x4c, 0x3d, 0x80, 0xc2, 0x3c, 0x06, 0x01, 0x04, 0x55, 0x05,
-      0x1b, 0x34, 0x02, 0x81, 0x0e, 0x2c, 0x04, 0x64, 0x0c, 0x56, 0x0a, 0x80,
-      0xae, 0x38, 0x1d, 0x0d, 0x2c, 0x04, 0x09, 0x07, 0x02, 0x0e, 0x06, 0x80,
-      0x9a, 0x83, 0xd8, 0x08, 0x0d, 0x03, 0x0d, 0x03, 0x74, 0x0c, 0x59, 0x07,
-      0x0c, 0x14, 0x0c, 0x04, 0x38, 0x08, 0x0a, 0x06, 0x28, 0x08, 0x22, 0x4e,
-      0x81, 0x54, 0x0c, 0x15, 0x03, 0x03, 0x05, 0x07, 0x09, 0x19, 0x07, 0x07,
-      0x09, 0x03, 0x0d, 0x07, 0x29, 0x80, 0xcb, 0x25, 0x0a, 0x84, 0x06,
-  };
-  auto lower = static_cast<uint16_t>(cp);
-  if (cp < 0x10000) {
-    return is_printable(lower, singletons0,
-                        sizeof(singletons0) / sizeof(*singletons0),
-                        singletons0_lower, normal0, sizeof(normal0));
-  }
-  if (cp < 0x20000) {
-    return is_printable(lower, singletons1,
-                        sizeof(singletons1) / sizeof(*singletons1),
-                        singletons1_lower, normal1, sizeof(normal1));
-  }
-  if (0x2a6de <= cp && cp < 0x2a700) return false;
-  if (0x2b735 <= cp && cp < 0x2b740) return false;
-  if (0x2b81e <= cp && cp < 0x2b820) return false;
-  if (0x2cea2 <= cp && cp < 0x2ceb0) return false;
-  if (0x2ebe1 <= cp && cp < 0x2f800) return false;
-  if (0x2fa1e <= cp && cp < 0x30000) return false;
-  if (0x3134b <= cp && cp < 0xe0100) return false;
-  if (0xe01f0 <= cp && cp < 0x110000) return false;
-  return cp < 0x110000;
-}
-
-inline auto needs_escape(uint32_t cp) -> bool {
-  return cp < 0x20 || cp == 0x7f || cp == '"' || cp == '\\' ||
-         !is_printable(cp);
-}
-
-template <typename Char> struct find_escape_result {
-  const Char* begin;
-  const Char* end;
-  uint32_t cp;
-};
-
-template <typename Char>
-auto find_escape(const Char* begin, const Char* end)
-    -> find_escape_result<Char> {
-  for (; begin != end; ++begin) {
-    auto cp = static_cast<typename std::make_unsigned<Char>::type>(*begin);
-    if (sizeof(Char) == 1 && cp >= 0x80) continue;
-    if (needs_escape(cp)) return {begin, begin + 1, cp};
-  }
-  return {begin, nullptr, 0};
-}
-
-inline auto find_escape(const char* begin, const char* end)
-    -> find_escape_result<char> {
-  if (!is_utf8()) return find_escape<char>(begin, end);
-  auto result = find_escape_result<char>{end, nullptr, 0};
-  for_each_codepoint(string_view(begin, to_unsigned(end - begin)),
-                     [&](uint32_t cp, string_view sv) {
-                       if (needs_escape(cp)) {
-                         result = {sv.begin(), sv.end(), cp};
-                         return false;
-                       }
-                       return true;
-                     });
-  return result;
-}
-
 template <typename Char, typename OutputIt>
 auto write_range_entry(OutputIt out, basic_string_view<Char> str) -> OutputIt {
-  *out++ = '"';
-  auto begin = str.begin(), end = str.end();
-  do {
-    auto escape = find_escape(begin, end);
-    out = copy_str<Char>(begin, escape.begin, out);
-    begin = escape.end;
-    if (!begin) break;
-    auto c = static_cast<Char>(escape.cp);
-    switch (escape.cp) {
-    case '\n':
-      *out++ = '\\';
-      c = 'n';
-      break;
-    case '\r':
-      *out++ = '\\';
-      c = 'r';
-      break;
-    case '\t':
-      *out++ = '\\';
-      c = 't';
-      break;
-    case '"':
-      FMT_FALLTHROUGH;
-    case '\\':
-      *out++ = '\\';
-      break;
-    default:
-      if (is_utf8()) {
-        if (escape.cp < 0x100) {
-          out = format_to(out, "\\x{:02x}", escape.cp);
-          continue;
-        }
-        if (escape.cp < 0x10000) {
-          out = format_to(out, "\\u{:04x}", escape.cp);
-          continue;
-        }
-        if (escape.cp < 0x110000) {
-          out = format_to(out, "\\U{:08x}", escape.cp);
-          continue;
-        }
-      }
-      for (Char escape_char : basic_string_view<Char>(
-               escape.begin, to_unsigned(escape.end - escape.begin))) {
-        out = format_to(
-            out, "\\x{:02x}",
-            static_cast<typename std::make_unsigned<Char>::type>(escape_char));
-      }
-      continue;
-    }
-    *out++ = c;
-  } while (begin != end);
-  *out++ = '"';
-  return out;
+  return write_escaped_string(out, str);
 }
 
 template <typename Char, typename OutputIt, typename T,
@@ -523,10 +298,7 @@ inline auto write_range_entry(OutputIt out, const T& str) -> OutputIt {
 template <typename Char, typename OutputIt, typename Arg,
           FMT_ENABLE_IF(std::is_same<Arg, Char>::value)>
 OutputIt write_range_entry(OutputIt out, const Arg v) {
-  *out++ = '\'';
-  *out++ = v;
-  *out++ = '\'';
-  return out;
+  return write_escaped_char(out, v);
 }
 
 template <
@@ -540,12 +312,19 @@ OutputIt write_range_entry(OutputIt out, const Arg& v) {
 }  // namespace detail
 
 template <typename T> struct is_tuple_like {
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       detail::is_tuple_like_<T>::value && !detail::is_range_<T>::value;
 };
 
+template <typename T, typename C> struct is_tuple_formattable {
+  static constexpr const bool value =
+      detail::is_tuple_formattable_<T, C>::value;
+};
+
 template <typename TupleT, typename Char>
-struct formatter<TupleT, Char, enable_if_t<fmt::is_tuple_like<TupleT>::value>> {
+struct formatter<TupleT, Char,
+                 enable_if_t<fmt::is_tuple_like<TupleT>::value &&
+                             fmt::is_tuple_formattable<TupleT, Char>::value>> {
  private:
   // C++11 generic lambda for format().
   template <typename FormatContext> struct format_each {
@@ -565,7 +344,8 @@ struct formatter<TupleT, Char, enable_if_t<fmt::is_tuple_like<TupleT>::value>> {
   }
 
   template <typename FormatContext = format_context>
-  auto format(const TupleT& values, FormatContext& ctx) -> decltype(ctx.out()) {
+  auto format(const TupleT& values, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
     auto out = ctx.out();
     *out++ = '(';
     detail::for_each(values, format_each<FormatContext>{0, out});
@@ -575,50 +355,101 @@ struct formatter<TupleT, Char, enable_if_t<fmt::is_tuple_like<TupleT>::value>> {
 };
 
 template <typename T, typename Char> struct is_range {
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       detail::is_range_<T>::value && !detail::is_std_string_like<T>::value &&
       !detail::is_map<T>::value &&
       !std::is_convertible<T, std::basic_string<Char>>::value &&
       !std::is_constructible<detail::std_string_view<Char>, T>::value;
 };
 
-template <typename T, typename Char>
+namespace detail {
+template <typename Context> struct range_mapper {
+  using mapper = arg_mapper<Context>;
+
+  template <typename T,
+            FMT_ENABLE_IF(has_formatter<remove_cvref_t<T>, Context>::value)>
+  static auto map(T&& value) -> T&& {
+    return static_cast<T&&>(value);
+  }
+  template <typename T,
+            FMT_ENABLE_IF(!has_formatter<remove_cvref_t<T>, Context>::value)>
+  static auto map(T&& value)
+      -> decltype(mapper().map(static_cast<T&&>(value))) {
+    return mapper().map(static_cast<T&&>(value));
+  }
+};
+
+template <typename Char, typename Element>
+using range_formatter_type = conditional_t<
+    is_formattable<Element, Char>::value,
+    formatter<remove_cvref_t<decltype(range_mapper<buffer_context<Char>>{}.map(
+                  std::declval<Element>()))>,
+              Char>,
+    fallback_formatter<Element, Char>>;
+
+template <typename R>
+using maybe_const_range =
+    conditional_t<has_const_begin_end<R>::value, const R, R>;
+}  // namespace detail
+
+template <typename R, typename Char>
 struct formatter<
-    T, Char,
+    R, Char,
     enable_if_t<
-        fmt::is_range<T, Char>::value
-// Workaround a bug in MSVC 2019 and earlier.
-#if !FMT_MSC_VER
-        && (is_formattable<detail::value_type<T>, Char>::value ||
-            detail::has_fallback_formatter<detail::value_type<T>, Char>::value)
+        conjunction<fmt::is_range<R, Char>
+// Workaround a bug in MSVC 2017 and earlier.
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1920
+        ,
+        disjunction<
+          is_formattable<detail::uncvref_type<detail::maybe_const_range<R>>,
+                         Char>,
+          detail::has_fallback_formatter<
+             detail::uncvref_type<detail::maybe_const_range<R>>, Char>
+        >
 #endif
+        >::value
         >> {
+
+  using range_type = detail::maybe_const_range<R>;
+  using formatter_type =
+      detail::range_formatter_type<Char, detail::uncvref_type<range_type>>;
+  formatter_type underlying_;
+  bool custom_specs_ = false;
+
   template <typename ParseContext>
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return ctx.begin();
+    auto it = ctx.begin();
+    auto end = ctx.end();
+    if (it == end || *it == '}') return it;
+
+    if (*it != ':')
+      FMT_THROW(format_error("no top-level range formatters supported"));
+
+    custom_specs_ = true;
+    ++it;
+    ctx.advance_to(it);
+    return underlying_.parse(ctx);
   }
 
-  template <
-      typename FormatContext, typename U,
-      FMT_ENABLE_IF(
-          std::is_same<U, conditional_t<detail::has_const_begin_end<T>::value,
-                                        const T, T>>::value)>
-  auto format(U& range, FormatContext& ctx) -> decltype(ctx.out()) {
-#ifdef FMT_DEPRECATED_BRACED_RANGES
-    Char prefix = '{';
-    Char postfix = '}';
-#else
-    Char prefix = detail::is_set<T>::value ? '{' : '[';
-    Char postfix = detail::is_set<T>::value ? '}' : ']';
-#endif
+  template <typename FormatContext>
+  auto format(range_type& range, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    Char prefix = detail::is_set<R>::value ? '{' : '[';
+    Char postfix = detail::is_set<R>::value ? '}' : ']';
+    detail::range_mapper<buffer_context<Char>> mapper;
     auto out = ctx.out();
     *out++ = prefix;
     int i = 0;
-    auto it = std::begin(range);
-    auto end = std::end(range);
+    auto it = detail::range_begin(range);
+    auto end = detail::range_end(range);
     for (; it != end; ++it) {
       if (i > 0) out = detail::write_delimiter(out);
-      out = detail::write_range_entry<Char>(out, *it);
+      if (custom_specs_) {
+        ctx.advance_to(out);
+        out = underlying_.format(mapper.map(*it), ctx);
+      } else {
+        out = detail::write_range_entry<Char>(out, *it);
+      }
       ++i;
     }
     *out++ = postfix;
@@ -629,14 +460,21 @@ struct formatter<
 template <typename T, typename Char>
 struct formatter<
     T, Char,
-    enable_if_t<
-        detail::is_map<T>::value
-// Workaround a bug in MSVC 2019 and earlier.
-#if !FMT_MSC_VER
-        && (is_formattable<detail::value_type<T>, Char>::value ||
-            detail::has_fallback_formatter<detail::value_type<T>, Char>::value)
+    enable_if_t<conjunction<detail::is_map<T>
+// Workaround a bug in MSVC 2017 and earlier.
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1920
+        ,
+        disjunction<
+          is_formattable<detail::uncvref_first_type<T>, Char>,
+          detail::has_fallback_formatter<detail::uncvref_first_type<T>, Char>
+        >,
+        disjunction<
+          is_formattable<detail::uncvref_second_type<T>, Char>,
+          detail::has_fallback_formatter<detail::uncvref_second_type<T>, Char>
+        >
 #endif
-        >> {
+    >::value
+    >> {
   template <typename ParseContext>
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     return ctx.begin();
@@ -647,7 +485,7 @@ struct formatter<
       FMT_ENABLE_IF(
           std::is_same<U, conditional_t<detail::has_const_begin_end<T>::value,
                                         const T, T>>::value)>
-  auto format(U& map, FormatContext& ctx) -> decltype(ctx.out()) {
+  auto format(U& map, FormatContext& ctx) const -> decltype(ctx.out()) {
     auto out = ctx.out();
     *out++ = '{';
     int i = 0;
diff --git a/src/fmt/std.h b/src/fmt/std.h
new file mode 100644
index 0000000000..227f484112
--- /dev/null
+++ b/src/fmt/std.h
@@ -0,0 +1,176 @@
+// Formatting library for C++ - formatters for standard library types
+//
+// Copyright (c) 2012 - present, Victor Zverovich
+// All rights reserved.
+//
+// For the license information refer to format.h.
+
+#ifndef FMT_STD_H_
+#define FMT_STD_H_
+
+#include <thread>
+#include <type_traits>
+#include <utility>
+
+#include "ostream.h"
+
+#if FMT_HAS_INCLUDE(<version>)
+#  include <version>
+#endif
+// Checking FMT_CPLUSPLUS for warning suppression in MSVC.
+#if FMT_CPLUSPLUS >= 201703L
+#  if FMT_HAS_INCLUDE(<filesystem>)
+#    include <filesystem>
+#  endif
+#  if FMT_HAS_INCLUDE(<variant>)
+#    include <variant>
+#  endif
+#endif
+
+#ifdef __cpp_lib_filesystem
+FMT_BEGIN_NAMESPACE
+
+namespace detail {
+
+template <typename Char>
+void write_escaped_path(basic_memory_buffer<Char>& quoted,
+                        const std::filesystem::path& p) {
+  write_escaped_string<Char>(std::back_inserter(quoted), p.string<Char>());
+}
+#  ifdef _WIN32
+template <>
+inline void write_escaped_path<char>(basic_memory_buffer<char>& quoted,
+                                     const std::filesystem::path& p) {
+  auto s = p.u8string();
+  write_escaped_string<char>(
+      std::back_inserter(quoted),
+      string_view(reinterpret_cast<const char*>(s.c_str()), s.size()));
+}
+#  endif
+template <>
+inline void write_escaped_path<std::filesystem::path::value_type>(
+    basic_memory_buffer<std::filesystem::path::value_type>& quoted,
+    const std::filesystem::path& p) {
+  write_escaped_string<std::filesystem::path::value_type>(
+      std::back_inserter(quoted), p.native());
+}
+
+}  // namespace detail
+
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1920
+// For MSVC 2017 and earlier using the partial specialization
+// would cause an ambiguity error, therefore we provide it only
+// conditionally.
+template <typename Char>
+struct formatter<std::filesystem::path, Char>
+    : formatter<basic_string_view<Char>> {
+  template <typename FormatContext>
+  auto format(const std::filesystem::path& p, FormatContext& ctx) const ->
+      typename FormatContext::iterator {
+    basic_memory_buffer<Char> quoted;
+    detail::write_escaped_path(quoted, p);
+    return formatter<basic_string_view<Char>>::format(
+        basic_string_view<Char>(quoted.data(), quoted.size()), ctx);
+  }
+};
+#endif
+FMT_END_NAMESPACE
+#endif
+
+FMT_BEGIN_NAMESPACE
+template <typename Char>
+struct formatter<std::thread::id, Char> : basic_ostream_formatter<Char> {};
+FMT_END_NAMESPACE
+
+#ifdef __cpp_lib_variant
+FMT_BEGIN_NAMESPACE
+template <typename Char> struct formatter<std::monostate, Char> {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return ctx.begin();
+  }
+
+  template <typename FormatContext>
+  auto format(const std::monostate&, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    auto out = ctx.out();
+    out = detail::write<Char>(out, "monostate");
+    return out;
+  }
+};
+
+namespace detail {
+
+template <typename T>
+using variant_index_sequence =
+    std::make_index_sequence<std::variant_size<T>::value>;
+
+// variant_size and variant_alternative check.
+template <typename T, typename U = void>
+struct is_variant_like_ : std::false_type {};
+template <typename T>
+struct is_variant_like_<T, std::void_t<decltype(std::variant_size<T>::value)>>
+    : std::true_type {};
+
+// formattable element check
+template <typename T, typename C> class is_variant_formattable_ {
+  template <std::size_t... I>
+  static std::conjunction<
+      is_formattable<std::variant_alternative_t<I, T>, C>...>
+      check(std::index_sequence<I...>);
+
+ public:
+  static constexpr const bool value =
+      decltype(check(variant_index_sequence<T>{}))::value;
+};
+
+template <typename Char, typename OutputIt, typename T>
+auto write_variant_alternative(OutputIt out, const T& v) -> OutputIt {
+  if constexpr (is_string<T>::value)
+    return write_escaped_string<Char>(out, detail::to_string_view(v));
+  else if constexpr (std::is_same_v<T, Char>)
+    return write_escaped_char(out, v);
+  else
+    return write<Char>(out, v);
+}
+
+}  // namespace detail
+
+template <typename T> struct is_variant_like {
+  static constexpr const bool value = detail::is_variant_like_<T>::value;
+};
+
+template <typename T, typename C> struct is_variant_formattable {
+  static constexpr const bool value =
+      detail::is_variant_formattable_<T, C>::value;
+};
+
+template <typename Variant, typename Char>
+struct formatter<
+    Variant, Char,
+    std::enable_if_t<std::conjunction_v<
+        is_variant_like<Variant>, is_variant_formattable<Variant, Char>>>> {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return ctx.begin();
+  }
+
+  template <typename FormatContext>
+  auto format(const Variant& value, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    auto out = ctx.out();
+
+    out = detail::write<Char>(out, "variant(");
+    std::visit(
+        [&](const auto& v) {
+          out = detail::write_variant_alternative<Char>(out, v);
+        },
+        value);
+    *out++ = ')';
+    return out;
+  }
+};
+FMT_END_NAMESPACE
+#endif
+
+#endif  // FMT_STD_H_
diff --git a/src/fmt/xchar.h b/src/fmt/xchar.h
index 55825077f8..2865b76efc 100644
--- a/src/fmt/xchar.h
+++ b/src/fmt/xchar.h
@@ -47,12 +47,7 @@ constexpr format_arg_store<wformat_context, Args...> make_wformat_args(
 }
 
 inline namespace literals {
-constexpr auto operator"" _format(const wchar_t* s, size_t n)
-    -> detail::udl_formatter<wchar_t> {
-  return {{s, n}};
-}
-
-#if FMT_USE_USER_DEFINED_LITERALS && !FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_USER_DEFINED_LITERALS && !FMT_USE_NONTYPE_TEMPLATE_ARGS
 constexpr detail::udl_arg<wchar_t> operator"" _a(const wchar_t* s, size_t) {
   return {s};
 }
@@ -87,13 +82,23 @@ auto vformat(basic_string_view<Char> format_str,
   return to_string(buffer);
 }
 
+#if !FMT_GCC_VERSION || FMT_GCC_VERSION >= 409
+template <typename... Args>
+using wformat_string = basic_format_string<wchar_t, type_identity_t<Args>...>;
+#endif
+
+template <typename... T>
+auto format(wformat_string<T...> fmt, T&&... args) -> std::wstring {
+  return vformat(fmt, fmt::make_wformat_args(args...));
+}
+
 // Pass char_t as a default template parameter instead of using
 // std::basic_string<char_t<S>> to reduce the symbol size.
 template <typename S, typename... Args, typename Char = char_t<S>,
           FMT_ENABLE_IF(!std::is_same<Char, char>::value)>
 auto format(const S& format_str, Args&&... args) -> std::basic_string<Char> {
-  const auto& vargs = fmt::make_args_checked<Args...>(format_str, args...);
-  return vformat(to_string_view(format_str), vargs);
+  return vformat(detail::to_string_view(format_str),
+                 fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename Locale, typename S, typename Char = char_t<S>,
@@ -103,7 +108,7 @@ inline auto vformat(
     const Locale& loc, const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args)
     -> std::basic_string<Char> {
-  return detail::vformat(loc, to_string_view(format_str), args);
+  return detail::vformat(loc, detail::to_string_view(format_str), args);
 }
 
 template <typename Locale, typename S, typename... Args,
@@ -112,8 +117,8 @@ template <typename Locale, typename S, typename... Args,
                             detail::is_exotic_char<Char>::value)>
 inline auto format(const Locale& loc, const S& format_str, Args&&... args)
     -> std::basic_string<Char> {
-  return detail::vformat(loc, to_string_view(format_str),
-                         fmt::make_args_checked<Args...>(format_str, args...));
+  return detail::vformat(loc, detail::to_string_view(format_str),
+                         fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename OutputIt, typename S, typename Char = char_t<S>,
@@ -123,7 +128,7 @@ auto vformat_to(OutputIt out, const S& format_str,
                 basic_format_args<buffer_context<type_identity_t<Char>>> args)
     -> OutputIt {
   auto&& buf = detail::get_buffer<Char>(out);
-  detail::vformat_to(buf, to_string_view(format_str), args);
+  detail::vformat_to(buf, detail::to_string_view(format_str), args);
   return detail::get_iterator(buf);
 }
 
@@ -132,18 +137,8 @@ template <typename OutputIt, typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
                             detail::is_exotic_char<Char>::value)>
 inline auto format_to(OutputIt out, const S& fmt, Args&&... args) -> OutputIt {
-  const auto& vargs = fmt::make_args_checked<Args...>(fmt, args...);
-  return vformat_to(out, to_string_view(fmt), vargs);
-}
-
-template <typename S, typename... Args, typename Char, size_t SIZE,
-          typename Allocator, FMT_ENABLE_IF(detail::is_string<S>::value)>
-FMT_DEPRECATED auto format_to(basic_memory_buffer<Char, SIZE, Allocator>& buf,
-                              const S& format_str, Args&&... args) ->
-    typename buffer_context<Char>::iterator {
-  const auto& vargs = fmt::make_args_checked<Args...>(format_str, args...);
-  detail::vformat_to(buf, to_string_view(format_str), vargs, {});
-  return detail::buffer_appender<Char>(buf);
+  return vformat_to(out, detail::to_string_view(fmt),
+                    fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename Locale, typename S, typename OutputIt, typename... Args,
@@ -155,7 +150,8 @@ inline auto vformat_to(
     OutputIt out, const Locale& loc, const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) -> OutputIt {
   auto&& buf = detail::get_buffer<Char>(out);
-  vformat_to(buf, to_string_view(format_str), args, detail::locale_ref(loc));
+  vformat_to(buf, detail::to_string_view(format_str), args,
+             detail::locale_ref(loc));
   return detail::get_iterator(buf);
 }
 
@@ -167,8 +163,8 @@ template <
 inline auto format_to(OutputIt out, const Locale& loc, const S& format_str,
                       Args&&... args) ->
     typename std::enable_if<enable, OutputIt>::type {
-  const auto& vargs = fmt::make_args_checked<Args...>(format_str, args...);
-  return vformat_to(out, loc, to_string_view(format_str), vargs);
+  return vformat_to(out, loc, to_string_view(format_str),
+                    fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename OutputIt, typename Char, typename... Args,
@@ -190,16 +186,16 @@ template <typename OutputIt, typename S, typename... Args,
                             detail::is_exotic_char<Char>::value)>
 inline auto format_to_n(OutputIt out, size_t n, const S& fmt,
                         const Args&... args) -> format_to_n_result<OutputIt> {
-  const auto& vargs = fmt::make_args_checked<Args...>(fmt, args...);
-  return vformat_to_n(out, n, to_string_view(fmt), vargs);
+  return vformat_to_n(out, n, detail::to_string_view(fmt),
+                      fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename S, typename... Args, typename Char = char_t<S>,
           FMT_ENABLE_IF(detail::is_exotic_char<Char>::value)>
 inline auto formatted_size(const S& fmt, Args&&... args) -> size_t {
   detail::counting_buffer<Char> buf;
-  const auto& vargs = fmt::make_args_checked<Args...>(fmt, args...);
-  detail::vformat_to(buf, to_string_view(fmt), vargs);
+  detail::vformat_to(buf, detail::to_string_view(fmt),
+                     fmt::make_format_args<buffer_context<Char>>(args...));
   return buf.count();
 }
 
diff --git a/src/fmtlib_format.cpp b/src/fmtlib_format.cpp
index 8978dab8bc..c2277a114e 100644
--- a/src/fmtlib_format.cpp
+++ b/src/fmtlib_format.cpp
@@ -11,115 +11,38 @@
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
-// DEPRECATED!
-template <typename T = void> struct basic_data {
-  FMT_API static constexpr const char digits[100][2] = {
-      {'0', '0'}, {'0', '1'}, {'0', '2'}, {'0', '3'}, {'0', '4'}, {'0', '5'},
-      {'0', '6'}, {'0', '7'}, {'0', '8'}, {'0', '9'}, {'1', '0'}, {'1', '1'},
-      {'1', '2'}, {'1', '3'}, {'1', '4'}, {'1', '5'}, {'1', '6'}, {'1', '7'},
-      {'1', '8'}, {'1', '9'}, {'2', '0'}, {'2', '1'}, {'2', '2'}, {'2', '3'},
-      {'2', '4'}, {'2', '5'}, {'2', '6'}, {'2', '7'}, {'2', '8'}, {'2', '9'},
-      {'3', '0'}, {'3', '1'}, {'3', '2'}, {'3', '3'}, {'3', '4'}, {'3', '5'},
-      {'3', '6'}, {'3', '7'}, {'3', '8'}, {'3', '9'}, {'4', '0'}, {'4', '1'},
-      {'4', '2'}, {'4', '3'}, {'4', '4'}, {'4', '5'}, {'4', '6'}, {'4', '7'},
-      {'4', '8'}, {'4', '9'}, {'5', '0'}, {'5', '1'}, {'5', '2'}, {'5', '3'},
-      {'5', '4'}, {'5', '5'}, {'5', '6'}, {'5', '7'}, {'5', '8'}, {'5', '9'},
-      {'6', '0'}, {'6', '1'}, {'6', '2'}, {'6', '3'}, {'6', '4'}, {'6', '5'},
-      {'6', '6'}, {'6', '7'}, {'6', '8'}, {'6', '9'}, {'7', '0'}, {'7', '1'},
-      {'7', '2'}, {'7', '3'}, {'7', '4'}, {'7', '5'}, {'7', '6'}, {'7', '7'},
-      {'7', '8'}, {'7', '9'}, {'8', '0'}, {'8', '1'}, {'8', '2'}, {'8', '3'},
-      {'8', '4'}, {'8', '5'}, {'8', '6'}, {'8', '7'}, {'8', '8'}, {'8', '9'},
-      {'9', '0'}, {'9', '1'}, {'9', '2'}, {'9', '3'}, {'9', '4'}, {'9', '5'},
-      {'9', '6'}, {'9', '7'}, {'9', '8'}, {'9', '9'}};
-  FMT_API static constexpr const char hex_digits[] = "0123456789abcdef";
-  FMT_API static constexpr const char signs[4] = {0, '-', '+', ' '};
-  FMT_API static constexpr const char left_padding_shifts[5] = {31, 31, 0, 1,
-                                                                0};
-  FMT_API static constexpr const char right_padding_shifts[5] = {0, 31, 0, 1,
-                                                                 0};
-  FMT_API static constexpr const unsigned prefixes[4] = {0, 0, 0x1000000u | '+',
-                                                         0x1000000u | ' '};
-};
-
-#ifdef FMT_SHARED
-// Required for -flto, -fivisibility=hidden and -shared to work
-extern template struct basic_data<void>;
-#endif
-
-#if __cplusplus < 201703L
-// DEPRECATED! These are here only for ABI compatiblity.
-template <typename T> constexpr const char basic_data<T>::digits[][2];
-template <typename T> constexpr const char basic_data<T>::hex_digits[];
-template <typename T> constexpr const char basic_data<T>::signs[];
-template <typename T> constexpr const char basic_data<T>::left_padding_shifts[];
-template <typename T>
-constexpr const char basic_data<T>::right_padding_shifts[];
-template <typename T> constexpr const unsigned basic_data<T>::prefixes[];
-#endif
-
-template <typename T>
-int format_float(char* buf, std::size_t size, const char* format, int precision,
-                 T value) {
-#ifdef FMT_FUZZ
-  if (precision > 100000)
-    throw std::runtime_error(
-        "fuzz mode - avoid large allocation inside snprintf");
-#endif
-  // Suppress the warning about nonliteral format string.
-  int (*snprintf_ptr)(char*, size_t, const char*, ...) = FMT_SNPRINTF;
-  return precision < 0 ? snprintf_ptr(buf, size, format, value)
-                       : snprintf_ptr(buf, size, format, precision, value);
-}
-
-template FMT_API dragonbox::decimal_fp<float> dragonbox::to_decimal(float x)
-    FMT_NOEXCEPT;
-template FMT_API dragonbox::decimal_fp<double> dragonbox::to_decimal(double x)
-    FMT_NOEXCEPT;
-}  // namespace detail
-
-// Workaround a bug in MSVC2013 that prevents instantiation of format_float.
-int (*instantiate_format_float)(double, int, detail::float_specs,
-                                detail::buffer<char>&) = detail::format_float;
+template FMT_API auto dragonbox::to_decimal(float x) noexcept
+    -> dragonbox::decimal_fp<float>;
+template FMT_API auto dragonbox::to_decimal(double x) noexcept
+    -> dragonbox::decimal_fp<double>;
 
 #ifndef FMT_STATIC_THOUSANDS_SEPARATOR
-template FMT_API detail::locale_ref::locale_ref(const std::locale& loc);
-template FMT_API std::locale detail::locale_ref::get<std::locale>() const;
+template FMT_API locale_ref::locale_ref(const std::locale& loc);
+template FMT_API auto locale_ref::get<std::locale>() const -> std::locale;
 #endif
 
 // Explicit instantiations for char.
 
-template FMT_API auto detail::thousands_sep_impl(locale_ref)
+template FMT_API auto thousands_sep_impl(locale_ref)
     -> thousands_sep_result<char>;
-template FMT_API char detail::decimal_point_impl(locale_ref);
+template FMT_API auto decimal_point_impl(locale_ref) -> char;
 
-template FMT_API void detail::buffer<char>::append(const char*, const char*);
+template FMT_API void buffer<char>::append(const char*, const char*);
 
 // DEPRECATED!
 // There is no correspondent extern template in format.h because of
 // incompatibility between clang and gcc (#2377).
-template FMT_API void detail::vformat_to(
-    detail::buffer<char>&, string_view,
-    basic_format_args<FMT_BUFFER_CONTEXT(char)>, detail::locale_ref);
-
-template FMT_API int detail::snprintf_float(double, int, detail::float_specs,
-                                            detail::buffer<char>&);
-template FMT_API int detail::snprintf_float(long double, int,
-                                            detail::float_specs,
-                                            detail::buffer<char>&);
-template FMT_API int detail::format_float(double, int, detail::float_specs,
-                                          detail::buffer<char>&);
-template FMT_API int detail::format_float(long double, int, detail::float_specs,
-                                          detail::buffer<char>&);
+template FMT_API void vformat_to(buffer<char>&, string_view,
+                                 basic_format_args<FMT_BUFFER_CONTEXT(char)>,
+                                 locale_ref);
 
 // Explicit instantiations for wchar_t.
 
-template FMT_API auto detail::thousands_sep_impl(locale_ref)
+template FMT_API auto thousands_sep_impl(locale_ref)
     -> thousands_sep_result<wchar_t>;
-template FMT_API wchar_t detail::decimal_point_impl(locale_ref);
+template FMT_API auto decimal_point_impl(locale_ref) -> wchar_t;
 
-template FMT_API void detail::buffer<wchar_t>::append(const wchar_t*,
-                                                      const wchar_t*);
-
-template struct detail::basic_data<void>;
+template FMT_API void buffer<wchar_t>::append(const wchar_t*, const wchar_t*);
 
+}  // namespace detail
 FMT_END_NAMESPACE
diff --git a/src/fmtlib_os.cpp b/src/fmtlib_os.cpp
index d227ce44ee..be9ea32964 100644
--- a/src/fmtlib_os.cpp
+++ b/src/fmtlib_os.cpp
@@ -36,9 +36,15 @@
 #    ifndef S_IRGRP
 #      define S_IRGRP 0
 #    endif
+#    ifndef S_IWGRP
+#      define S_IWGRP 0
+#    endif
 #    ifndef S_IROTH
 #      define S_IROTH 0
 #    endif
+#    ifndef S_IWOTH
+#      define S_IWOTH 0
+#    endif
 #  endif  // _WIN32
 #endif    // FMT_USE_FCNTL
 
@@ -46,10 +52,6 @@
 #  include <windows.h>
 #endif
 
-#ifdef fileno
-#  undef fileno
-#endif
-
 namespace {
 #ifdef _WIN32
 // Return type of read and write functions.
@@ -108,7 +110,7 @@ class system_message {
   unsigned long result_;
   wchar_t* message_;
 
-  static bool is_whitespace(wchar_t c) FMT_NOEXCEPT {
+  static bool is_whitespace(wchar_t c) noexcept {
     return c == L' ' || c == L'\n' || c == L'\r' || c == L'\t' || c == L'\0';
   }
 
@@ -127,15 +129,15 @@ class system_message {
     }
   }
   ~system_message() { LocalFree(message_); }
-  explicit operator bool() const FMT_NOEXCEPT { return result_ != 0; }
-  operator basic_string_view<wchar_t>() const FMT_NOEXCEPT {
+  explicit operator bool() const noexcept { return result_ != 0; }
+  operator basic_string_view<wchar_t>() const noexcept {
     return basic_string_view<wchar_t>(message_, result_);
   }
 };
 
 class utf8_system_category final : public std::error_category {
  public:
-  const char* name() const FMT_NOEXCEPT override { return "system"; }
+  const char* name() const noexcept override { return "system"; }
   std::string message(int error_code) const override {
     system_message msg(error_code);
     if (msg) {
@@ -150,7 +152,7 @@ class utf8_system_category final : public std::error_category {
 
 }  // namespace detail
 
-FMT_API const std::error_category& system_category() FMT_NOEXCEPT {
+FMT_API const std::error_category& system_category() noexcept {
   static const detail::utf8_system_category category;
   return category;
 }
@@ -162,13 +164,13 @@ std::system_error vwindows_error(int err_code, string_view format_str,
 }
 
 void detail::format_windows_error(detail::buffer<char>& out, int error_code,
-                                  const char* message) FMT_NOEXCEPT {
+                                  const char* message) noexcept {
   FMT_TRY {
     system_message msg(error_code);
     if (msg) {
       utf16_to_utf8 utf8_message;
       if (utf8_message.convert(msg) == ERROR_SUCCESS) {
-        format_to(buffer_appender<char>(out), "{}: {}", message, utf8_message);
+        fmt::format_to(buffer_appender<char>(out), "{}: {}", message, utf8_message);
         return;
       }
     }
@@ -177,12 +179,12 @@ void detail::format_windows_error(detail::buffer<char>& out, int error_code,
   format_error_code(out, error_code, message);
 }
 
-void report_windows_error(int error_code, const char* message) FMT_NOEXCEPT {
+void report_windows_error(int error_code, const char* message) noexcept {
   report_error(detail::format_windows_error, error_code, message);
 }
 #endif  // _WIN32
 
-buffered_file::~buffered_file() FMT_NOEXCEPT {
+buffered_file::~buffered_file() noexcept {
   if (file_ && FMT_SYSTEM(fclose(file_)) != 0)
     report_system_error(errno, "cannot close file");
 }
@@ -201,11 +203,8 @@ void buffered_file::close() {
   if (result != 0) FMT_THROW(system_error(errno, "cannot close file"));
 }
 
-// A macro used to prevent expansion of fileno on broken versions of MinGW.
-#define FMT_ARGS
-
-int buffered_file::fileno() const {
-  int fd = FMT_POSIX_CALL(fileno FMT_ARGS(file_));
+int buffered_file::descriptor() const {
+  int fd = FMT_POSIX_CALL(fileno(file_));
   if (fd == -1) FMT_THROW(system_error(errno, "cannot get file descriptor"));
   return fd;
 }
@@ -215,7 +214,8 @@ file::file(cstring_view path, int oflag) {
 #  ifdef _WIN32
   using mode_t = int;
 #  endif
-  mode_t mode = S_IRUSR | S_IWUSR | S_IRGRP | S_IROTH;
+  constexpr mode_t mode =
+      S_IRUSR | S_IWUSR | S_IRGRP | S_IWGRP | S_IROTH | S_IWOTH;
 #  if defined(_WIN32) && !defined(__MINGW32__)
   fd_ = -1;
   FMT_POSIX_CALL(sopen_s(&fd_, path.c_str(), oflag, _SH_DENYNO, mode));
@@ -226,7 +226,7 @@ file::file(cstring_view path, int oflag) {
     FMT_THROW(system_error(errno, "cannot open file {}", path.c_str()));
 }
 
-file::~file() FMT_NOEXCEPT {
+file::~file() noexcept {
   // Don't retry close in case of EINTR!
   // See http://linux.derkeiler.com/Mailing-Lists/Kernel/2005-09/3000.html
   if (fd_ != -1 && FMT_POSIX_CALL(close(fd_)) != 0)
@@ -300,7 +300,7 @@ void file::dup2(int fd) {
   }
 }
 
-void file::dup2(int fd, std::error_code& ec) FMT_NOEXCEPT {
+void file::dup2(int fd, std::error_code& ec) noexcept {
   int result = 0;
   FMT_RETRY(result, FMT_POSIX_CALL(dup2(fd_, fd)));
   if (result == -1) ec = std::error_code(errno, std::generic_category());

From 681ad88f08d16a009d39583fb724a7e8d97decea Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 02:57:38 -0400
Subject: [PATCH 142/443] rename fix STORE_LOCAL to STORE/LOCAL for consistency

---
 doc/src/bond_bpm_rotational.rst |  3 +--
 src/BPM/bond_bpm.cpp            | 10 +++++-----
 src/MISC/pair_tracker.cpp       |  2 +-
 src/fix_store_local.cpp         |  6 +++---
 src/fix_store_local.h           |  2 +-
 5 files changed, 11 insertions(+), 12 deletions(-)

diff --git a/doc/src/bond_bpm_rotational.rst b/doc/src/bond_bpm_rotational.rst
index b13d27dfbe..ae4fc3da64 100644
--- a/doc/src/bond_bpm_rotational.rst
+++ b/doc/src/bond_bpm_rotational.rst
@@ -38,8 +38,7 @@ Examples
    bond_style bpm/rotational
    bond_coeff 1 1.0 0.2 0.02 0.02 0.20 0.04 0.04 0.04 0.1 0.02 0.002 0.002
 
-   bond_style bpm/rotational myfix 1000 time id1 id2
-   fix myfix all store/local 1000 3
+   bond_style bpm/rotational store/local myfix 1000 time id1 id2
    dump 1 all local 1000 dump.broken f_myfix[1] f_myfix[2] f_myfix[3]
    dump_modify 1 write_header no
 
diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp
index b019815cfa..67c1992912 100644
--- a/src/BPM/bond_bpm.cpp
+++ b/src/BPM/bond_bpm.cpp
@@ -84,9 +84,9 @@ void BondBPM::init_style()
 {
   if (id_fix_store_local) {
     auto ifix = modify->get_fix_by_id(id_fix_store_local);
-    if (!ifix) error->all(FLERR, "Cannot find fix store/local");
-    if (strcmp(ifix->style, "STORE_LOCAL") != 0)
-      error->all(FLERR, "Incorrect fix style matched, not store/local");
+    if (!ifix) error->all(FLERR, "Cannot find fix STORE/LOCAL id {}",id_fix_store_local);
+    if (strcmp(ifix->style, "STORE/LOCAL") != 0)
+      error->all(FLERR, "Incorrect fix style matched, not STORE/LOCAL: {}",ifix->style);
     fix_store_local = dynamic_cast<FixStoreLocal *>(ifix);
     fix_store_local->nvalues = nvalues;
   }
@@ -141,7 +141,7 @@ void BondBPM::init_style()
    global settings
    All args before store/local command are saved for potential args
      for specific bond BPM substyles
-   All args after optional store/local command are variables stored
+   All args after optional stode/local command are variables stored
      in the compute store/local
 ------------------------------------------------------------------------- */
 
@@ -202,7 +202,7 @@ void BondBPM::settings(int narg, char **arg)
     auto ifix = modify->get_fix_by_id(id_fix_store_local);
     if (!ifix)
       ifix = modify->add_fix(
-          fmt::format("{} all STORE_LOCAL {} {}", id_fix_store_local, store_local_freq, nvalues));
+          fmt::format("{} all STORE/LOCAL {} {}", id_fix_store_local, store_local_freq, nvalues));
     fix_store_local = dynamic_cast<FixStoreLocal *>(ifix);
 
     // Use property/atom to save reference positions as it can transfer to ghost atoms
diff --git a/src/MISC/pair_tracker.cpp b/src/MISC/pair_tracker.cpp
index df49811a10..e24e8f3265 100644
--- a/src/MISC/pair_tracker.cpp
+++ b/src/MISC/pair_tracker.cpp
@@ -300,7 +300,7 @@ void PairTracker::settings(int narg, char **arg)
   fix_store_local = dynamic_cast<FixStoreLocal *>(modify->get_fix_by_id(id_fix_store_local));
   if (!fix_store_local)
     fix_store_local = dynamic_cast<FixStoreLocal *>(modify->add_fix(
-        fmt::format("{} all STORE_LOCAL {} {}", id_fix_store_local, store_local_freq, nvalues)));
+        fmt::format("{} all STORE/LOCAL {} {}", id_fix_store_local, store_local_freq, nvalues)));
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/fix_store_local.cpp b/src/fix_store_local.cpp
index a61e8b58b0..a3a6906325 100644
--- a/src/fix_store_local.cpp
+++ b/src/fix_store_local.cpp
@@ -29,16 +29,16 @@ using namespace FixConst;
 FixStoreLocal::FixStoreLocal(LAMMPS *lmp, int narg, char **arg) :
     Fix(lmp, narg, arg), nvalues(0), vector(nullptr), array(nullptr)
 {
-  if (narg != 5) error->all(FLERR, "Illegal fix store/local command");
+  if (narg != 5) error->all(FLERR, "Illegal fix STORE/LOCAL command");
   local_flag = 1;
 
   nreset = utils::inumeric(FLERR, arg[3], false, lmp);
-  if (nreset <= 0) error->all(FLERR, "Illegal fix store/local command");
+  if (nreset <= 0) error->all(FLERR, "Illegal fix STORE/LOCAL command");
   local_freq = nreset;
 
   nvalues = utils::inumeric(FLERR, arg[4], false, lmp);
 
-  if (nvalues <= 0) error->all(FLERR, "Illegal fix store/local command");
+  if (nvalues <= 0) error->all(FLERR, "Illegal fix STORE/LOCAL command");
   if (nvalues == 1)
     size_local_cols = 0;
   else
diff --git a/src/fix_store_local.h b/src/fix_store_local.h
index 6ff867f645..33b4b5a802 100644
--- a/src/fix_store_local.h
+++ b/src/fix_store_local.h
@@ -13,7 +13,7 @@
 
 #ifdef FIX_CLASS
 // clang-format off
-FixStyle(STORE_LOCAL,FixStoreLocal);
+FixStyle(STORE/LOCAL,FixStoreLocal);
 // clang-format on
 #else
 

From 968cde7f417cff7a808bbd00d431eed36ba6fbf1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 04:23:06 -0400
Subject: [PATCH 143/443] protect against failed lookup of 4th atom

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

diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 33b89a29f5..c77cf99518 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -267,6 +267,7 @@ void AngleAmoeba::tinker_anglep(int i1, int i2, int i3, int type, int eflag)
   }
 
   i4 = atom->map(i4tag);
+  if (i4 < 0) error->one(FLERR,"Amoeba angle 4th atom {} out of range", i4tag);
   i4 = domain->closest_image(i2,i4);
 
   // anglep out-of-plane calculation from Tinker

From 7ebd65ddb770cf7e18d98a3bd1e92b94e5e62361 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 04:23:34 -0400
Subject: [PATCH 144/443] must catch exceptions inside destructors

---
 src/ELECTRODE/electrode_vector.cpp   | 10 ++++++----
 src/ELECTRODE/fix_electrode_conp.cpp |  8 +++++---
 2 files changed, 11 insertions(+), 7 deletions(-)

diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp
index c09bb19bb2..b979836ff3 100644
--- a/src/ELECTRODE/electrode_vector.cpp
+++ b/src/ELECTRODE/electrode_vector.cpp
@@ -53,10 +53,12 @@ ElectrodeVector::ElectrodeVector(LAMMPS *lmp, int sensor_group, int source_group
 ElectrodeVector::~ElectrodeVector()
 {
   if (timer_flag && (comm->me == 0)) {
-    utils::logmesg(lmp, fmt::format("B time: {:.4g} s\n", b_time_total));
-    utils::logmesg(lmp, fmt::format("B kspace time: {:.4g} s\n", kspace_time_total));
-    utils::logmesg(lmp, fmt::format("B pair time: {:.4g} s\n", pair_time_total));
-    utils::logmesg(lmp, fmt::format("B boundary time: {:.4g} s\n", boundary_time_total));
+    try {
+      utils::logmesg(lmp, fmt::format("B time: {:.4g} s\n", b_time_total));
+      utils::logmesg(lmp, fmt::format("B kspace time: {:.4g} s\n", kspace_time_total));
+      utils::logmesg(lmp, fmt::format("B pair time: {:.4g} s\n", pair_time_total));
+     utils::logmesg(lmp, fmt::format("B boundary time: {:.4g} s\n", boundary_time_total));
+    } catch (std::exception &) {}
   }
 }
 
diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp
index 0122aeeffe..e42a2ab138 100644
--- a/src/ELECTRODE/fix_electrode_conp.cpp
+++ b/src/ELECTRODE/fix_electrode_conp.cpp
@@ -1055,10 +1055,12 @@ double FixElectrodeConp::gausscorr(int eflag, bool fflag)
 FixElectrodeConp::~FixElectrodeConp()
 {
   if (timer_flag && (comm->me == 0)) {
-    utils::logmesg(lmp, fmt::format("Multiplication time: {:.4g} s\n", mult_time));
-    utils::logmesg(lmp, fmt::format("Update time: {:.4g} s\n", update_time));
+    try {
+      utils::logmesg(lmp, fmt::format("Multiplication time: {:.4g} s\n", mult_time));
+      utils::logmesg(lmp, fmt::format("Update time: {:.4g} s\n", update_time));
+    } catch (std::exception &) {}
   }
-  if (modify->find_fix(id) != -1)             // avoid segfault if derived fixes' ctor throws err
+  if (!modify->get_fix_by_id(id))             // avoid segfault if derived fixes' ctor throws err
     atom->delete_callback(id, Atom::GROW);    // atomvec track local electrode atoms
   delete[] recvcounts;
   delete[] displs;

From f448fd41914f2f6c1dd4820acb05045bbfb5aca3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 04:23:55 -0400
Subject: [PATCH 145/443] ensure liftime of temporary storage

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

diff --git a/src/write_dump.cpp b/src/write_dump.cpp
index 2ce28f01e4..98f7981f2e 100644
--- a/src/write_dump.cpp
+++ b/src/write_dump.cpp
@@ -49,8 +49,7 @@ void WriteDump::command(int narg, char **arg)
   dumpargs[0] = (char *) "WRITE_DUMP";    // dump id
   dumpargs[1] = arg[0];                   // group
   dumpargs[2] = arg[1];                   // dump style
-  std::string ntimestep = std::to_string(MAX(update->ntimestep, 1));
-  dumpargs[3] = (char *) ntimestep.c_str();    // dump frequency
+  dumpargs[3] = utils::strdup(std::to_string(MAX(update->ntimestep, 1)));   // dump frequency
 
   for (int i = 2; i < modindex; ++i) dumpargs[i + 2] = arg[i];
 
@@ -61,9 +60,7 @@ void WriteDump::command(int narg, char **arg)
   // set multifile_override for DumpImage so that filename needs no "*"
 
   if (strcmp(arg[1], "image") == 0) (dynamic_cast<DumpImage *>(dump))->multifile_override = 1;
-
   if (strcmp(arg[1], "cfg") == 0) (dynamic_cast<DumpCFG *>(dump))->multifile_override = 1;
-
   if ((update->first_update == 0) && (comm->me == 0))
     error->warning(FLERR, "Calling write_dump before a full system init.");
 
@@ -73,5 +70,6 @@ void WriteDump::command(int narg, char **arg)
   // delete the Dump instance and local storage
 
   output->delete_dump(dumpargs[0]);
+  delete[] dumpargs[3];
   delete[] dumpargs;
 }

From a9829b1e5f48f2a9ac8bd5385040af5cb6dc680c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 04:24:08 -0400
Subject: [PATCH 146/443] enforce null termination of read string

---
 tools/stl_bin2txt.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/tools/stl_bin2txt.cpp b/tools/stl_bin2txt.cpp
index 0c042ec975..976c3ad089 100644
--- a/tools/stl_bin2txt.cpp
+++ b/tools/stl_bin2txt.cpp
@@ -52,6 +52,7 @@ int main(int argc, char **argv)
         printf("Error reading binary STL header: %s\n", strerror(errno));
         return 4;
     }
+    title[79] = '\0'; // ensure null termination of title string
     count = strlen(title);
     if (count == 0) snprintf(title, 80, "STL object from file %s", argv[1]);
 

From 18f0a89c85b78373bae0964ad6fc2ae74fab9776 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 5 Aug 2022 10:50:43 +0100
Subject: [PATCH 147/443] changed friction model to sigmoid

---
 src/MESONT/pair_mesocnt_viscous.cpp | 31 +++++++++++++++--------------
 src/MESONT/pair_mesocnt_viscous.h   |  2 +-
 2 files changed, 17 insertions(+), 16 deletions(-)

diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index c58d6a6774..09433e9d16 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -332,16 +332,17 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
         add3(vp1, vp2, vp);
         scale3(0.5*sumw_inv, vp);
         sub3(vp, vr, vrel);
+        vtot = len3(vrel);
 
         // friction forces
 
-        vtot = len3(vrel);
-        if (vtot < vswitch) scale3(0.25 * (1 - s(sumw)) * a1, vrel, fvisc);
+        if (vtot == 0.0)
+          fvisc_tot = 0.0;
         else {
-          fvisc_tot = b2 / vtot - a2;
-          if (fvisc_tot < 0.0) zero3(fvisc);
-          else scale3(0.25 * (1 - s(sumw)) * fvisc_tot, vrel, fvisc);
+          fvisc_tot = fvisc_max / (1.0 + exp(-kvisc * (vtot - vvisc))) - fvisc_shift;
+          fvisc_tot *= 0.25 * (1 - s(sumw)) * (param[3] - param[2]) / vtot;
         }
+        scale3(fvisc_tot, vrel, fvisc);
           
         // add friction forces to current segment
 
@@ -527,16 +528,17 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
         add3(vp1, vp2, vp);
         scale3(0.5*sumw_inv, vp);
         sub3(vp, vr, vrel);
+        vtot = len3(vrel);
 
         // friction forces
 
-        vtot = len3(vrel);
-        if (vtot < vswitch) scale3(0.25 * (1 - s(sumw)) * a1, vrel, fvisc);
+        if (vtot == 0.0)
+          fvisc_tot = 0.0;
         else {
-          fvisc_tot = b2 / vtot - a2;
-          if (fvisc_tot < 0.0) zero3(fvisc);
-          else scale3(0.25 * (1 - s(sumw)) * fvisc_tot, vrel, fvisc);
+          fvisc_tot = fvisc_max / (1.0 + exp(-kvisc * (vtot - vvisc))) - fvisc_shift;
+          fvisc_tot *= 0.25 * (1 - s(sumw)) * (param[3] - param[2]) / vtot;
         }
+        scale3(fvisc_tot, vrel, fvisc);
         
         add3(fvisc, f[i1], f[i1]);
         add3(fvisc, f[i2], f[i2]);
@@ -682,11 +684,10 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
   if (narg < 6) error->all(FLERR, "Incorrect args for pair coefficients");
   read_file(arg[2]);
 
-  a1 = utils::numeric(FLERR, arg[3], false, lmp);
-  a2 = utils::numeric(FLERR, arg[4], false, lmp);
-  vswitch = utils::numeric(FLERR, arg[5], false, lmp);
-  
-  b2 = (a1 + a2) * vswitch;
+  fvisc_max = utils::numeric(FLERR, arg[3], false, lmp);
+  kvisc = utils::numeric(FLERR, arg[4], false, lmp);
+  vvisc = utils::numeric(FLERR, arg[5], false, lmp);
+  fvisc_shift = fvisc_max / (1.0 + exp(kvisc * vvisc));
 
   nend_types = narg - 6;
 
diff --git a/src/MESONT/pair_mesocnt_viscous.h b/src/MESONT/pair_mesocnt_viscous.h
index dc5a701e0b..68ae8b2275 100644
--- a/src/MESONT/pair_mesocnt_viscous.h
+++ b/src/MESONT/pair_mesocnt_viscous.h
@@ -30,7 +30,7 @@ class PairMesoCNTViscous : public PairMesoCNT {
   void init_style() override;
 
  protected:
-  double a1, a2, b2, vswitch;
+  double fvisc_max, kvisc, vvisc, fvisc_shift;
 
   inline double weight(const double *, const double *, const double *, const double*);
   inline void weight(const double *, const double *, const double *, const double *, double &,

From ca1d646b2514112e2427a39e9a151e099bf7220e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 07:20:44 -0400
Subject: [PATCH 148/443] offset is not used (by construction of the potential)

---
 doc/src/pair_wf_cut.rst        |  4 ++--
 src/EXTRA-PAIR/pair_wf_cut.cpp | 16 ++--------------
 src/EXTRA-PAIR/pair_wf_cut.h   |  2 +-
 3 files changed, 5 insertions(+), 17 deletions(-)

diff --git a/doc/src/pair_wf_cut.rst b/doc/src/pair_wf_cut.rst
index 8f6e352665..c3c0c0baf9 100644
--- a/doc/src/pair_wf_cut.rst
+++ b/doc/src/pair_wf_cut.rst
@@ -84,8 +84,8 @@ little to be gained by choosing other values of :math:`\nu` and
 This pair style does not support the :doc:`pair_modify <pair_modify>`
 mixing and table options.
 
-The :doc:`pair_modify <pair_modify>` tail option is not relevant
-for this pair style as it goes to zero at the cut-off radius.
+The :doc:`pair_modify <pair_modify>` tail and shift options are not
+relevant for this pair style as it goes to zero at the cut-off radius.
 
 This pair style writes its information to :doc:`binary restart files
 <restart>`, so pair_style and pair_coeff commands do not need to be
diff --git a/src/EXTRA-PAIR/pair_wf_cut.cpp b/src/EXTRA-PAIR/pair_wf_cut.cpp
index b25e519bcf..3bfe46921f 100644
--- a/src/EXTRA-PAIR/pair_wf_cut.cpp
+++ b/src/EXTRA-PAIR/pair_wf_cut.cpp
@@ -56,7 +56,6 @@ PairWFCut::~PairWFCut()
     memory->destroy(e0nm);  //Alpha * epsilon
     memory->destroy(rcmu);
     memory->destroy(sigma_mu);
-    memory->destroy(offset);
   }
 }
 
@@ -127,8 +126,7 @@ void PairWFCut::compute(int eflag, int vflag)
         }
 
         if (eflag) {
-          evdwl = e0nm[itype][jtype] *
-            (rm*powint(rn,2*nu[itype][jtype])) - offset[itype][jtype];
+          evdwl = e0nm[itype][jtype] * (rm*powint(rn,2*nu[itype][jtype]));
           evdwl *= factor_lj;
         }
 
@@ -166,7 +164,6 @@ void PairWFCut::allocate()
   memory->create(e0nm,n+1,n+1,"pair:e0nm");
   memory->create(rcmu,n+1,n+1,"pair:rcmu");
   memory->create(sigma_mu,n+1,n+1,"pair:sigma_mu");
-  memory->create(offset,n+1,n+1,"pair:offset");
 }
 
 /* ----------------------------------------------------------------------
@@ -242,10 +239,6 @@ double PairWFCut::init_one(int i, int j)
   rcmu[i][j] = powint(cut[i][j],2*mu[i][j]);
   sigma_mu[i][j] = powint(sigma[i][j], 2*mu[i][j]);
 
-  if (offset_flag && (cut[i][j] > 0.0)) {
-    offset[i][j] = 0.0;
-  } else offset[i][j] = 0.0;
-
   epsilon[j][i] = epsilon[i][j];
   nu[j][i] = nu[i][j];
   mu[j][i] = mu[i][j];
@@ -254,7 +247,6 @@ double PairWFCut::init_one(int i, int j)
   e0nm[j][i] = e0nm[i][j];
   rcmu[j][i] = rcmu[i][j];
   sigma_mu[j][i] = sigma_mu[i][j];
-  offset[j][i] = offset[i][j];
 
   return cut[i][j];
 }
@@ -320,7 +312,6 @@ void PairWFCut::read_restart(FILE *fp)
 void PairWFCut::write_restart_settings(FILE *fp)
 {
   fwrite(&cut_global,sizeof(double),1,fp);
-  fwrite(&offset_flag,sizeof(int),1,fp);
   fwrite(&mix_flag,sizeof(int),1,fp);
 }
 
@@ -332,11 +323,9 @@ void PairWFCut::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     utils::sfread(FLERR, &cut_global,sizeof(double),1,fp,nullptr,error);
-    utils::sfread(FLERR, &offset_flag,sizeof(int),1,fp,nullptr,error);
     utils::sfread(FLERR, &mix_flag,sizeof(int),1,fp,nullptr,error);
   }
   MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
   MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
 }
 
@@ -378,8 +367,7 @@ double PairWFCut::single(int /*i*/, int /*j*/, int itype, int jtype,
                 + 4.0*nm[itype][jtype] *rcmu[itype][jtype]*rm*powint(rn,2*nu[itype][jtype]-1);
   fforce = factor_lj*e0nm[itype][jtype]*forcenm*powint(r2inv,mu[itype][jtype]+1);
 
-  phinm = e0nm[itype][jtype] * rm*powint(rn,2*nu[itype][jtype]) -
-    offset[itype][jtype];
+  phinm = e0nm[itype][jtype] * rm*powint(rn,2*nu[itype][jtype]);
   return factor_lj*phinm;
 }
 
diff --git a/src/EXTRA-PAIR/pair_wf_cut.h b/src/EXTRA-PAIR/pair_wf_cut.h
index 15d02448ed..80059ab1d9 100644
--- a/src/EXTRA-PAIR/pair_wf_cut.h
+++ b/src/EXTRA-PAIR/pair_wf_cut.h
@@ -47,7 +47,7 @@ class PairWFCut : public Pair {
   double cut_global;
   double **cut;
   double **epsilon, **sigma;
-  double **nm, **e0nm, **rcmu, **sigma_mu, **offset;
+  double **nm, **e0nm, **rcmu, **sigma_mu;
 
   void allocate();
 };

From 3755ec7e3589600e674e2106a604094e3a5ccdc7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 07:21:11 -0400
Subject: [PATCH 149/443] fix typo

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

diff --git a/src/MGPT/pair_mgpt.cpp b/src/MGPT/pair_mgpt.cpp
index 98c02732a1..8d6831c58f 100644
--- a/src/MGPT/pair_mgpt.cpp
+++ b/src/MGPT/pair_mgpt.cpp
@@ -256,7 +256,7 @@ PairMGPT::triplet_data *PairMGPT::get_triplet(const double xx[][3],int i,int j,i
   t_make_b += t1-t0;
 
   t0 = gettime();
-  if (bij != nullptr && bij != nullptr) {
+  if (bij != nullptr && bik != nullptr) {
     tptr = twork;
     make_triplet(bij,bik,tptr);
     *dvir_ij_p = bij->fl_deriv_sum;

From 62cfde2ed2e50d0a069306d9b17270ded441fc12 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 07:21:35 -0400
Subject: [PATCH 150/443] energy is not an array

---
 src/ML-RANN/pair_rann.cpp | 12 ++++++------
 src/ML-RANN/pair_rann.h   |  4 ++--
 2 files changed, 8 insertions(+), 8 deletions(-)

diff --git a/src/ML-RANN/pair_rann.cpp b/src/ML-RANN/pair_rann.cpp
index 3f3e95282c..d20a750ff8 100644
--- a/src/ML-RANN/pair_rann.cpp
+++ b/src/ML-RANN/pair_rann.cpp
@@ -897,9 +897,9 @@ void PairRANN::compute(int eflag, int vflag)
       }
       //run fingerprints through network
       if (dospin) {
-        propagateforwardspin(&energy,force,fm,ii,jnum);
+        propagateforwardspin(energy,force,fm,ii,jnum);
       } else {
-        propagateforward(&energy,force,ii,jnum);
+        propagateforward(energy,force,ii,jnum);
       }
   }
   if (vflag_fdotr) virial_fdotr_compute();
@@ -1071,7 +1071,7 @@ void PairRANN::screening(int ii,int sid,int jnum)
 
 
 //Called by getproperties. Propagate features and dfeatures through network. Updates force and energy
-void PairRANN::propagateforward(double *energy,double **force,int ii,int jnum) {
+void PairRANN::propagateforward(double &energy,double **force,int ii,int jnum) {
   int i,j,k,jj,j1,itype,i1;
   int *ilist;
   ilist = listfull->ilist;
@@ -1097,7 +1097,7 @@ void PairRANN::propagateforward(double *energy,double **force,int ii,int jnum) {
       dsum1 = activation[itype][i]->dactivation_function(sum[j]);
       sum[j] = activation[itype][i]->activation_function(sum[j]);
       if (i==L-1) {
-        energy[j] = sum[j];
+        energy = sum[j];
         if (eflag_atom) eatom[i1]=sum[j];
         if (eflag_global) eng_vdwl +=sum[j];
       }
@@ -1148,7 +1148,7 @@ void PairRANN::propagateforward(double *energy,double **force,int ii,int jnum) {
 }
 
 //Called by getproperties. Propagate features and dfeatures through network. Updates force and energy
-void PairRANN::propagateforwardspin(double * energy,double **force,double **fm,int ii,int jnum) {
+void PairRANN::propagateforwardspin(double &energy,double **force,double **fm,int ii,int jnum) {
   int i,j,k,jj,j1,itype,i1;
   int *ilist;
   ilist = listfull->ilist;
@@ -1174,7 +1174,7 @@ void PairRANN::propagateforwardspin(double * energy,double **force,double **fm,i
       dsum1 = activation[itype][i]->dactivation_function(sum[j]);
       sum[j] = activation[itype][i]->activation_function(sum[j]);
       if (i==L-1) {
-        energy[j] = sum[j];
+        energy = sum[j];
         if (eflag_atom) eatom[i1]=sum[j];
         if (eflag_global) eng_vdwl +=sum[j];
       }
diff --git a/src/ML-RANN/pair_rann.h b/src/ML-RANN/pair_rann.h
index 15724575fa..bd16187a13 100644
--- a/src/ML-RANN/pair_rann.h
+++ b/src/ML-RANN/pair_rann.h
@@ -158,9 +158,9 @@ class PairRANN : public Pair {
   void read_mass(const std::vector<std::string> &, const std::vector<std::string> &, const char *,
                  int);
   bool check_potential();    //after finishing reading potential file
-  void propagateforward(double *, double **, int,
+  void propagateforward(double &, double **, int,
                         int);    //called by compute to get force and energy
-  void propagateforwardspin(double *, double **, double **, int,
+  void propagateforwardspin(double &, double **, double **, int,
                             int);    //called by compute to get force and energy
   void screening(int, int, int);
   void cull_neighbor_list(int *, int, int);

From 4f98e02ae7747306e1ce4004c50858251aee1d71 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 07:21:47 -0400
Subject: [PATCH 151/443] avoid division by zero

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

diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index f487b8303f..0383449bbd 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -2069,8 +2069,8 @@ void FixBondReact::get_IDcoords(int mode, int myID, double *center)
         nfragatoms++;
       }
     }
-    for (int i = 0; i < 3; i++)
-      center[i] /= nfragatoms;
+    if (nfragatoms > 0)
+      for (int i = 0; i < 3; i++) center[i] /= nfragatoms;
   }
 }
 

From fe0cbf1a68fc03d0f50c65d4b19570556fc5729b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 07:22:11 -0400
Subject: [PATCH 152/443] enable to pass string constants

---
 lib/atc/ExtrinsicModelElectrostatic.cpp | 3 +--
 lib/atc/Function.cpp                    | 4 ++--
 lib/atc/Function.h                      | 4 ++--
 3 files changed, 5 insertions(+), 6 deletions(-)

diff --git a/lib/atc/ExtrinsicModelElectrostatic.cpp b/lib/atc/ExtrinsicModelElectrostatic.cpp
index c061b4184c..d876321baa 100644
--- a/lib/atc/ExtrinsicModelElectrostatic.cpp
+++ b/lib/atc/ExtrinsicModelElectrostatic.cpp
@@ -787,8 +787,7 @@ namespace ATC {
       xtArgs[3] = 1.; xtArgs[4] = 1.; xtArgs[5] = 1.;
       xtArgs[6] = coulombConstant*chargeDensity;
       xtArgs[7] = -1.;
-      string radialPower = "radial_power";
-      f = XT_Function_Mgr::instance()->function(radialPower,8,xtArgs);
+      f = XT_Function_Mgr::instance()->function("radial_power",8,xtArgs);
 
 
       for (iset = faceset->begin(); iset != faceset->end(); iset++) {
diff --git a/lib/atc/Function.cpp b/lib/atc/Function.cpp
index fb26cc0a18..0b228a9a41 100644
--- a/lib/atc/Function.cpp
+++ b/lib/atc/Function.cpp
@@ -48,7 +48,7 @@ namespace ATC {
   }
 
   // add user function into the if statement and assign returnFunction to it
-  UXT_Function* UXT_Function_Mgr::function(string & type, int nargs, double * args)
+  UXT_Function* UXT_Function_Mgr::function(const string & type, int nargs, double * args)
   {
     UXT_Function * returnFunction;
     if      (type=="linear") {
@@ -167,7 +167,7 @@ XT_Function_Mgr * XT_Function_Mgr::myInstance_ = nullptr;
   }
 
   // add user function into the if statement and assign returnFunction to it
-  XT_Function* XT_Function_Mgr::function(string & type, int nargs, double * args)
+  XT_Function* XT_Function_Mgr::function(const string & type, int nargs, double * args)
   {
     XT_Function * returnFunction;
     if      (type=="constant") {
diff --git a/lib/atc/Function.h b/lib/atc/Function.h
index 7c40cf6c54..448436adc4 100644
--- a/lib/atc/Function.h
+++ b/lib/atc/Function.h
@@ -110,7 +110,7 @@ namespace ATC {
     /** Static instance of this class */
     static UXT_Function_Mgr * instance();
 
-    UXT_Function* function(std::string & type, int nargs, double * arg);
+    UXT_Function* function(const std::string & type, int nargs, double * arg);
     UXT_Function* function(char ** arg, int nargs);
     UXT_Function* linear_function(double c0, double c1);
     UXT_Function* copy_UXT_function(UXT_Function* other);
@@ -181,7 +181,7 @@ namespace ATC {
     /** Static instance of this class */
     static XT_Function_Mgr * instance();
 
-    XT_Function* function(std::string & type, int nargs, double * arg);
+    XT_Function* function(const std::string & type, int nargs, double * arg);
     XT_Function* function(char ** arg, int nargs);
     XT_Function* constant_function(double c);
     XT_Function* copy_XT_function(XT_Function* other);

From b395d41eb668205b9afc34879abd502e4f815b75 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 07:40:36 -0400
Subject: [PATCH 153/443] fix index copy-n-paste error

---
 lib/atc/FE_Element.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/lib/atc/FE_Element.cpp b/lib/atc/FE_Element.cpp
index a57484299b..8192fbc264 100644
--- a/lib/atc/FE_Element.cpp
+++ b/lib/atc/FE_Element.cpp
@@ -186,7 +186,7 @@ static const double localCoordinatesTolerance = 1.e-09;
       double c[3]={0,0,0};
       c[0] = y0*X[0] - y0*X[1] - y0*X[2] + y0*X[3] - x0*Y[0] + (X[1]*Y[0])*0.5 + (X[2]*Y[0])*0.5 + x0*Y[1] - (X[0]*Y[1])*0.5 - (X[3]*Y[1])*0.5 + x0*Y[2] - (X[0]*Y[2])*0.5 - (X[3]*Y[2])*0.5 - x0*Y[3] + (X[1]*Y[3])*0.5 + (X[2]*Y[3])*0.5;
       c[1] = -(y0*X[0]) + y0*X[1] - y0*X[2] + y0*X[3] + x0*Y[0] - X[1]*Y[0] - x0*Y[1] + X[0]*Y[1] + x0*Y[2] - X[3]*Y[2] - x0*Y[3] + X[2]*Y[3];
-      c[1] = (X[1]*Y[0])*0.5 - (X[2]*Y[0])*0.5 - (X[0]*Y[1])*0.5 + (X[3]*Y[1])*0.5 + (X[0]*Y[2])*0.5 - (X[3]*Y[2])*0.5 - (X[1]*Y[3])*0.5 + (X[2]*Y[3])*0.5;
+      c[2] = (X[1]*Y[0])*0.5 - (X[2]*Y[0])*0.5 - (X[0]*Y[1])*0.5 + (X[3]*Y[1])*0.5 + (X[0]*Y[2])*0.5 - (X[3]*Y[2])*0.5 - (X[1]*Y[3])*0.5 + (X[2]*Y[3])*0.5;
       double xi2[2]={0,0};
       int nroots = solve_quadratic(c,xi2);
       if (nroots == 0) throw ATC_Error("no real roots in 2D analytic projection guess");

From 7f46b54b795cb22e849b0b08684860e422f84e9c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 07:45:32 -0400
Subject: [PATCH 154/443] make "verbose" a proper compile time flag and rename
 to VERBOSE

---
 src/SMTBQ/pair_smtbq.cpp | 133 ++++++++++++++++++++-------------------
 1 file changed, 69 insertions(+), 64 deletions(-)

diff --git a/src/SMTBQ/pair_smtbq.cpp b/src/SMTBQ/pair_smtbq.cpp
index bf6181cb94..60198f062e 100644
--- a/src/SMTBQ/pair_smtbq.cpp
+++ b/src/SMTBQ/pair_smtbq.cpp
@@ -315,8 +315,8 @@ double PairSMTBQ::init_one(int i, int j)
 
 void PairSMTBQ::read_file(char *file)
 {
-  int num_atom_types,i,k,m,test,j,verbose;
-
+  constexpr int VERBOSE = 0;
+  int num_atom_types,i,k,m,test,j;
   if (params) {
     for (i = 0; i < atom->ntypes ; i++ ) delete[] params[i].nom;
     for (i = 1; i <= maxintparam ; i++ ) delete[] intparams[i].typepot;
@@ -336,9 +336,6 @@ void PairSMTBQ::read_file(char *file)
   maxparam = 0;
   maxintparam = 0;
 
-  verbose = 1;
-  verbose = 0;
-
   coordOxBB = 0.0;
   coordOxBulk = 0.0;
   coordOxSurf = 0.0;
@@ -373,7 +370,7 @@ void PairSMTBQ::read_file(char *file)
     auto values = ValueTokenizer(line, SMTBQ_SEPARATORS);
     auto label = values.next_string();
     num_atom_types = values.next_int();
-    if ((comm->me == 0) && verbose) utils::logmesg(lmp," {} {}\n",label,num_atom_types);
+    if ((comm->me == 0) && VERBOSE) utils::logmesg(lmp," {} {}\n",label,num_atom_types);
 
     memory->create(intype,num_atom_types,num_atom_types,"pair:intype");
     m = 0;
@@ -381,7 +378,7 @@ void PairSMTBQ::read_file(char *file)
       for (j = 0; j < num_atom_types; j++) {
         if (j < i) { intype[i][j] = intype[j][i]; }
         else       { intype[i][j] = 0; m = m + 1; }
-        if ((comm->me == 0)  && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, "i {}, j {}, intype {} - nb pair {}\n",i,j,intype[i][j],m);
       }
     }
@@ -416,7 +413,7 @@ void PairSMTBQ::read_file(char *file)
       line = reader.next_line();
       values = ValueTokenizer(line, SMTBQ_SEPARATORS);
       label = values.next_string();
-      if ((comm->me == 0) && verbose) utils::logmesg(lmp, label+"\n");
+      if ((comm->me == 0) && VERBOSE) utils::logmesg(lmp, label+"\n");
 
       // Line 2 - Al
 
@@ -425,7 +422,7 @@ void PairSMTBQ::read_file(char *file)
       label = values.next_string();
       params[i].nom = utils::strdup(values.next_string());
       params[i].sto = values.next_double();
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp, " {} {} {}\n", label,params[i].nom,params[i].sto);
 
       //Line 3 - Charges
@@ -435,7 +432,7 @@ void PairSMTBQ::read_file(char *file)
       label = values.next_string();
       params[i].qform = values.next_double();
       params[i].masse = values.next_double();
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp, " {} {} {}\n", label,params[i].qform,params[i].masse);
 
       // Line 4 - Parametres QEq
@@ -449,11 +446,11 @@ void PairSMTBQ::read_file(char *file)
 
       if (strcmp(params[i].nom, "O") !=0) {
         params[i].R = values.next_double();
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {} {}\n",label,params[i].ne,params[i].chi,
                          params[i].dj,params[i].R);
       } else {
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp," {} {} {} {}\n",label,params[i].ne,params[i].chi,params[i].dj);
       }
 
@@ -470,7 +467,7 @@ void PairSMTBQ::read_file(char *file)
         ROxBB = values.next_double();
         params[i].R = values.next_double();
         ROxSurf = values.next_double();
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {} {} {} {}\n",
                          label,coordOxBB,coordOxBulk,coordOxSurf,ROxBB,params[i].R,ROxSurf);
       }
@@ -481,11 +478,11 @@ void PairSMTBQ::read_file(char *file)
       values = ValueTokenizer(line, SMTBQ_SEPARATORS);
       label = values.next_string();
       params[i].n0 = values.next_double();
-      if ((comm->me == 0) && verbose) utils::logmesg(lmp, " {} {}\n",label,params[i].n0);
+      if ((comm->me == 0) && VERBOSE) utils::logmesg(lmp, " {} {}\n",label,params[i].n0);
 
       // Parametres de Slater
       params[i].dzeta = (2.0*params[i].ne + 1.0)/(4.0*params[i].R);
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp, " Parametre dzeta (Slater) : {}\n",params[i].dzeta);
 
     } // Fin elements i
@@ -505,7 +502,7 @@ void PairSMTBQ::read_file(char *file)
       line = reader.next_line();
       values = ValueTokenizer(line, SMTBQ_SEPARATORS);
       label = values.next_string();
-      if ((comm->me == 0) && verbose) utils::logmesg(lmp, label+"\n");
+      if ((comm->me == 0) && VERBOSE) utils::logmesg(lmp, label+"\n");
 
       // Lecture des protagonistes
       test = 0;
@@ -524,7 +521,7 @@ void PairSMTBQ::read_file(char *file)
       }
 
       if (test == 1) {
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, "========== fin des interaction ==========\n");
         break ;
       }
@@ -533,7 +530,7 @@ void PairSMTBQ::read_file(char *file)
       intype[j][i] = intype[i][j];
       intparams[m].typepot = utils::strdup(words[3]);
       intparams[m].intsm = 0;
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp," itype {} jtype {} - intype {}\n",i,j,intype[i][j]);
 
       if (strcmp(intparams[m].typepot,"second_moment") != 0 &&
@@ -554,7 +551,7 @@ void PairSMTBQ::read_file(char *file)
           error->all(FLERR,"Mode of second moment interaction must be 'oxide' or 'metal'");
         }
 
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {} {}\n",words[0],words[1],words[2],
                          intparams[m].typepot,intparams[m].mode);
 
@@ -565,7 +562,7 @@ void PairSMTBQ::read_file(char *file)
         intparams[m].p = values.next_double();
         intparams[m].ksi = values.next_double();
         intparams[m].q = values.next_double();
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {} {}\n",label,intparams[m].a,
                          intparams[m].p,intparams[m].ksi,intparams[m].q);
 
@@ -579,13 +576,13 @@ void PairSMTBQ::read_file(char *file)
         intparams[m].r0 = values.next_double();
 
 
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {}\n",label, intparams[m].dc1,
                          intparams[m].dc2,intparams[m].r0);
 
       } else if (strcmp(intparams[m].typepot,"buck") == 0) {
 
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {}\n",words[0],words[1],words[2],intparams[m].typepot);
 
         line = reader.next_line();
@@ -594,12 +591,12 @@ void PairSMTBQ::read_file(char *file)
         intparams[m].abuck = values.next_double();
         intparams[m].rhobuck = values.next_double();
 
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {}\n",label,intparams[m].abuck,intparams[m].rhobuck);
 
       } else if (strcmp(intparams[m].typepot,"buckPlusAttr") == 0) {
 
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {}\n",words[0],words[1],words[2],intparams[m].typepot);
 
         line = reader.next_line();
@@ -608,7 +605,7 @@ void PairSMTBQ::read_file(char *file)
         intparams[m].abuck = values.next_double();
         intparams[m].rhobuck = values.next_double();
 
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {}\n",label,intparams[m].abuck,intparams[m].rhobuck);
 
         line = reader.next_line();
@@ -618,12 +615,12 @@ void PairSMTBQ::read_file(char *file)
         intparams[m].bOO = values.next_double();
         intparams[m].r1OO = values.next_double();
         intparams[m].r2OO = values.next_double();
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {} {}\n",label,intparams[m].aOO,
                          intparams[m].bOO,intparams[m].r1OO,intparams[m].r2OO);
 
       }
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp, " intsm {} \n",intparams[m].intsm);
 
     } // for maxintparam
@@ -634,7 +631,7 @@ void PairSMTBQ::read_file(char *file)
     // Ligne 9 - rayon de coupure Electrostatique
     if (test == 0) {
       line = reader.next_line();
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp, line);
       line = reader.next_line();
     }
@@ -644,7 +641,7 @@ void PairSMTBQ::read_file(char *file)
     cutmax = values.next_double();
     for (i=0 ; i<num_atom_types; i++) { params[i].cutsq = cutmax; }
 
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {} \n",label,cutmax);
 
     // Ligne 9 - parametre pour les tableaux
@@ -653,35 +650,35 @@ void PairSMTBQ::read_file(char *file)
     label = values.next_string();
     rmin = values.next_double();
     dr = values.next_double();
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {} {}\n",label, rmin, dr);
 
     kmax = int(cutmax*cutmax/(2.0*dr*rmin));
     ds = cutmax*cutmax/static_cast<double>(kmax) ;
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " kmax {} et ds {}\n",kmax,ds);
 
     /* ======================================================== */
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, reader.next_line());
     else reader.skip_line();
 
     values = reader.next_values(0, SMTBQ_SEPARATORS);
     label = values.next_string();
     Qstep = values.next_bigint();
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {}\n",label, Qstep);
 
     values = reader.next_values(0, SMTBQ_SEPARATORS);
     label = values.next_string();
     loopmax = values.next_int();
     precision = values.next_double();
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {} {}\n",label, loopmax, precision);
 
     /* Param de coordination ============================================= */
 
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, reader.next_values(0, SMTBQ_SEPARATORS).next_string()+"\n");
     else reader.skip_line();
 
@@ -689,12 +686,12 @@ void PairSMTBQ::read_file(char *file)
     label = values.next_string();
     r1Coord = values.next_double();
     r2Coord = values.next_double();
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {} {}\n",label,r1Coord,r2Coord);
 
     /* Mode for QInit============================================= */
 
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, reader.next_values(0, SMTBQ_SEPARATORS).next_string()+"\n");
     else reader.skip_line();
 
@@ -703,31 +700,31 @@ void PairSMTBQ::read_file(char *file)
     QInitMode = utils::strdup(values.next_string());
     if (strcmp(QInitMode,"true") == 0) QOxInit= values.next_double();
     else QOxInit = 0.0;
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {} {}\n",label,QInitMode,QOxInit);
 
     /* Mode for QEq============================================= */
 
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, reader.next_values(0, SMTBQ_SEPARATORS).next_string()+"\n");
     else reader.skip_line();
 
     values = reader.next_values(0, SMTBQ_SEPARATORS);
     label = values.next_string();
     QEqMode = utils::strdup(values.next_string());
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {}\n",label,QEqMode);
 
     if (strcmp(QEqMode,"BulkFromSlab") == 0) {
       zlim1QEq = values.next_double();
       zlim2QEq = values.next_double();
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp, " {} {} {}\n",label,zlim1QEq,zlim2QEq);
 
     } else if (strcmp(QEqMode,"Surface") == 0) {
 
       zlim1QEq = values.next_double();
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp, " {} {}\n",label,zlim1QEq);
 
     } else if (strcmp(QEqMode,"QEqAll") != 0         &&
@@ -743,14 +740,14 @@ void PairSMTBQ::read_file(char *file)
 
     /* Bavard============================================= */
 
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, reader.next_values(0, SMTBQ_SEPARATORS).next_string()+"\n");
     else reader.skip_line();
 
     values = reader.next_values(0, SMTBQ_SEPARATORS);
     label = values.next_string();
     Bavard = utils::strdup(values.next_string());
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {}\n",label,Bavard);
 
     // ---------------------------------------
@@ -761,7 +758,7 @@ void PairSMTBQ::read_file(char *file)
     writeenerg = utils::strdup(values.next_string());
     if (strcmp(writeenerg,"true") == 0) Nevery = values.next_double();
     else Nevery = 0.0;
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {} {}\n",label,writeenerg,Nevery);
 
     // ---------------------------------------
@@ -772,7 +769,7 @@ void PairSMTBQ::read_file(char *file)
     writepot = utils::strdup(values.next_string());
     if (strcmp(writepot,"true") == 0) Neverypot = values.next_double();
     else Neverypot = 0.0;
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {} {}\n",label,writepot,Neverypot);
 
     // === Rayon de coupure premier voisins : 1,2*r0
@@ -784,7 +781,7 @@ void PairSMTBQ::read_file(char *file)
 
         intparams[m].neig_cut = 1.2*intparams[m].r0;
         if (strcmp(intparams[m].typepot,"second_moment") == 0 )
-          if ((comm->me == 0) && verbose)
+          if ((comm->me == 0) && VERBOSE)
             utils::logmesg(lmp, " Rc 1er voisin, typepot {} -> {} Ang\n",
                            intparams[m].typepot,intparams[m].neig_cut);
       }
@@ -794,7 +791,7 @@ void PairSMTBQ::read_file(char *file)
     for (i=1,ncov=params[0].sto*params[0].n0; i < nparams; ++i)
       ncov = min(ncov,(params[1].sto)*(params[1].n0));
 
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " Parametre ncov = {}\n"
                      " ********************************************* \n",ncov);
   } catch (std::exception &e) {
@@ -1223,7 +1220,8 @@ double PairSMTBQ::qfo_self(Param *param, double qi)
 
 void PairSMTBQ::tabqeq()
 {
-  int i,j,k,m,verbose;
+#define VERBOSE 0
+  int i,j,k,m;
   int nntype;
   double rc,s,r;
   double alf;
@@ -1237,20 +1235,16 @@ void PairSMTBQ::tabqeq()
   int nlocal = atom->nlocal;
   int nghost = atom->nghost;
   nmax = atom->nmax;
-
-  verbose = 1;
-  verbose = 0;
-
   nntype = int((n+1)*n/2);
 
   rc = cutmax ;
   alf = 0.3 ;
-  //  alf = 0.2 ;
 
-
-  if (verbose) printf ("kmax %d, ds %f, nmax %d\n",kmax,ds,nmax);
-  if (verbose) printf ("nlocal = %d, nghost = %d\n",nlocal,nghost);
-  if (verbose) printf ("nntypes %d, kmax %d, rc %f, n %d\n",nntype,kmax,rc,n);
+#if VERBOSE
+  printf ("kmax %d, ds %f, nmax %d\n",kmax,ds,nmax);
+  printf ("nlocal = %d, nghost = %d\n",nlocal,nghost);
+  printf ("nntypes %d, kmax %d, rc %f, n %d\n",nntype,kmax,rc,n);
+#endif
 
   // allocate arrays
 
@@ -1301,7 +1295,9 @@ void PairSMTBQ::tabqeq()
       } else if (j != i && j < i) {
         coultype[i][j] = coultype[j][i];
       }
-      if (verbose) printf ("i %d, j %d, coultype %d\n",i,j,coultype[i][j]);
+#if VERBOSE
+      printf ("i %d, j %d, coultype %d\n",i,j,coultype[i][j]);
+#endif
     }
   }
 
@@ -1369,7 +1365,10 @@ void PairSMTBQ::tabqeq()
   for (i = 0; i < n ; i++) {
     for (j = i; j < n ; j++) {
 
-      rc = cutmax; if (verbose) printf ("cutmax %f\n",cutmax);
+      rc = cutmax;
+#if VERBOSE
+      printf ("cutmax %f\n",cutmax);
+#endif
       m = coultype[i][j] ;
       na = params[i].ne ;
       nb = params[j].ne ;
@@ -1403,7 +1402,9 @@ void PairSMTBQ::tabqeq()
           if (dij < 0.01 && ii==0)
             {
               ii=2;
-              if (ii==2) if (verbose) printf ("rc : %f\n",r);
+#if VERBOSE
+              printf ("rc : %f\n",r);
+#endif
               rc = r ; ii=1 ;
               if ((rc+nang)>rcoupe) nang = rcoupe - rc ;
               bCoeff =  (2*dij+ddij*nang)/(dij*nang);
@@ -1454,7 +1455,9 @@ void PairSMTBQ::tabqeq()
             if (dij < 0.01 && ii==0)
               {
                 ii=2;
-                if (ii==2) if (verbose) printf ("rc : %f\n",r);
+#if VERBOSE
+                printf ("rc : %f\n",r);
+#endif
                 rc = r ; ii=1 ;
                 if ((rc+nang)>rcoupe) nang = rcoupe - rc ;
                 bCoeff =  (2*dij+ddij*nang)/(dij*nang);
@@ -1517,7 +1520,9 @@ void PairSMTBQ::tabqeq()
 
             if (dij < 0.01 && ii==0)  {
               ii=2;
-              if (ii==2) if (verbose) printf ("rc : %f\n",r);
+#if VERBOSE
+              printf ("rc : %f\n",r);
+#endif
               rc = r ; ii=1 ;
               if ((rc+nang)>rcoupe) nang = rcoupe - rc ;
               bCoeff =  (2*dij+ddij*nang)/(dij*nang);
@@ -1548,7 +1553,7 @@ void PairSMTBQ::tabqeq()
   } //for i,j
 
   //if (fichier) fichier.close() ;
-
+#undef VERBOSE
 }
 
 /* ---------------------------------------------------------------------*/

From 8db43c0bd7a1c36978f072f92d9543e1bfff36bc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 07:54:47 -0400
Subject: [PATCH 155/443] update CODEOWNERS table

---
 .github/CODEOWNERS | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS
index ba702784f4..5e06c14411 100644
--- a/.github/CODEOWNERS
+++ b/.github/CODEOWNERS
@@ -13,20 +13,21 @@ lib/kim/*             @ellio167
 lib/mesont/*          @iafoss
 
 # whole packages
+src/AMOEBA/*          @sjplimp
 src/COMPRESS/*        @rbberger
 src/GPU/*             @ndtrung81
 src/KOKKOS/*          @stanmoore1
 src/KIM/*             @ellio167
 src/LATTE/*           @cnegre
-src/MESSAGE/*         @sjplimp
 src/MLIAP/*           @athomps
 src/SNAP/*            @athomps
 src/SPIN/*            @julient31
 src/BROWNIAN/*        @samueljmcameron
 src/CG-DNA/*          @ohenrich
-src/CG-SDK/*          @akohlmey
+src/CG-SPICA/*        @yskmiyazaki
 src/COLVARS/*         @giacomofiorin
 src/DIELECTRIC/*      @ndtrung81
+src/ELECTRODE/*       @ludwig-ahrens
 src/FEP/*             @agiliopadua
 src/ML-HDNNP/*        @singraber
 src/INTEL/*           @wmbrownintel

From 1e099de59ce5e3e9d9484279888e75d2d7ae0333 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 16:38:35 -0400
Subject: [PATCH 156/443] fix initialization typo

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

diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index 332b62708e..8bf118c385 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -256,7 +256,7 @@ void PairAmoeba::kmpole()
       ztype = zpole[itype][iframe];
       if (ztype == 0 && !flag) {
         flag = 1;
-        xyzaxis[i][2] = xyzaxis[i][0] = xyzaxis[i][2] = 0.0;
+        xyzaxis[i][2] = xyzaxis[i][1] = xyzaxis[i][0] = 0.0;
         polaxe[i] = mpaxis[itype][iframe];
         for (j = 0; j < 13; j++)
           pole[i][j] = fpole[itype][iframe][j];

From caf21d09b43c2820518e00e033168e767b10119b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 18:12:29 -0400
Subject: [PATCH 157/443] disallow using fix shake/rattle with KOKKOS during
 minimization (for now)

---
 src/KOKKOS/fix_shake_kokkos.cpp | 10 ++++++++++
 src/KOKKOS/fix_shake_kokkos.h   |  1 +
 2 files changed, 11 insertions(+)

diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp
index 40f641780a..d622da94ec 100644
--- a/src/KOKKOS/fix_shake_kokkos.cpp
+++ b/src/KOKKOS/fix_shake_kokkos.cpp
@@ -180,6 +180,16 @@ void FixShakeKokkos<DeviceType>::init()
 }
 
 
+/* ----------------------------------------------------------------------
+   run setup for minimization.
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixShakeKokkos<DeviceType>::min_setup(int /*vflag*/)
+{
+  error->all(FLERR, "Cannot yet use fix {} during minimization with Kokkos", style);
+}
+
 /* ----------------------------------------------------------------------
    build list of SHAKE clusters to constrain
    if one or more atoms in cluster are on this proc,
diff --git a/src/KOKKOS/fix_shake_kokkos.h b/src/KOKKOS/fix_shake_kokkos.h
index 027b36b100..df5256422f 100644
--- a/src/KOKKOS/fix_shake_kokkos.h
+++ b/src/KOKKOS/fix_shake_kokkos.h
@@ -51,6 +51,7 @@ class FixShakeKokkos : public FixShake, public KokkosBase {
   FixShakeKokkos(class LAMMPS *, int, char **);
   ~FixShakeKokkos() override;
   void init() override;
+  void min_setup(int) override;
   void pre_neighbor() override;
   void post_force(int) override;
 

From 49df4d93a01af5c7a610be4775faf70f8ac88e06 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 21:44:31 -0400
Subject: [PATCH 158/443] need new CSS hack to hide duplicate headers derived
 from the navigation bar

---
 doc/utils/sphinx-config/_static/css/lammps.css | 12 ++++++++++++
 1 file changed, 12 insertions(+)

diff --git a/doc/utils/sphinx-config/_static/css/lammps.css b/doc/utils/sphinx-config/_static/css/lammps.css
index 900054eeeb..cbf08c3da1 100644
--- a/doc/utils/sphinx-config/_static/css/lammps.css
+++ b/doc/utils/sphinx-config/_static/css/lammps.css
@@ -39,6 +39,18 @@ hr {
      display: none;
 }
 
+#userdoc.toctree-wrapper.compound p {
+     display: none;
+}
+
+#progdoc.toctree-wrapper.compound p {
+     display: none;
+}
+
+#reference.toctree-wrapper.compound p {
+     display: none;
+}
+
 .ui.tabular.menu .item {
     padding-right: 1em;
     padding-left: 1em;

From 4421a793d9d3e6ada8315ec61fde620d2044f1a9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 21:56:47 -0400
Subject: [PATCH 159/443] update API for variable argument logmesg() function

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

diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index 43f12ef377..e1a5f7741d 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -208,7 +208,7 @@ Argument processing
 Convenience functions
 ^^^^^^^^^^^^^^^^^^^^^
 
-.. doxygenfunction:: logmesg(LAMMPS *lmp, const S &format, Args&&... args)
+.. doxygenfunction:: logmesg(LAMMPS *lmp, const std::string &format, Args&&... args)
    :project: progguide
 
 .. doxygenfunction:: logmesg(LAMMPS *lmp, const std::string &mesg)

From d58b81afe205e4e2dbbd9a6ad4e55ab5f11ef7e5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 22:08:33 -0400
Subject: [PATCH 160/443] adjust location of local ref targets for recent
 sphinx versions

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

diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst
index 962810181f..14d4862c40 100644
--- a/doc/src/Manual.rst
+++ b/doc/src/Manual.rst
@@ -49,12 +49,12 @@ descriptions of all commands included in the LAMMPS code.
 
 ----------
 
+.. _user_documentation:
 
 ************
 User Guide
 ************
 
-.. _user_documentation:
 .. toctree::
    :maxdepth: 2
    :numbered: 3
@@ -75,11 +75,12 @@ User Guide
    Errors
 
 
+.. _programmer_documentation:
+
 ******************
 Programmer Guide
 ******************
 
-.. _programmer_documentation:
 .. toctree::
    :maxdepth: 2
    :numbered: 3

From 5734cce9d807ef6bad531a99cfc57d205f1e508e Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Fri, 5 Aug 2022 23:03:09 -0500
Subject: [PATCH 161/443] Updates documentation files to make them more
 consistent and some typo fixes (round 1)

---
 doc/src/atom_style.rst                    |  2 +-
 doc/src/compute_chunk_atom.rst            |  6 +--
 doc/src/compute_orientorder_atom.rst      |  6 +--
 doc/src/compute_saed.rst                  |  4 +-
 doc/src/compute_smd_triangle_vertices.rst |  2 +-
 doc/src/create_bonds.rst                  |  2 +-
 doc/src/delete_atoms.rst                  |  2 +-
 doc/src/dihedral_zero.rst                 |  5 +-
 doc/src/displace_atoms.rst                |  2 +-
 doc/src/dump.rst                          |  4 +-
 doc/src/dump_h5md.rst                     | 32 ++++++------
 doc/src/dump_image.rst                    | 16 +++---
 doc/src/fix_electrode_conp.rst            | 60 +++++++++++++----------
 doc/src/fix_flow_gauss.rst                |  6 +--
 doc/src/fix_ipi.rst                       | 10 +++-
 doc/src/fix_nh_uef.rst                    |  7 +--
 doc/src/fix_oneway.rst                    |  6 +--
 doc/src/fix_property_atom.rst             | 10 ++--
 doc/src/fix_rigid.rst                     |  4 +-
 doc/src/group2ndx.rst                     |  1 +
 doc/src/if.rst                            |  2 +-
 doc/src/improper_hybrid.rst               |  2 +-
 doc/src/neigh_modify.rst                  | 14 +++---
 doc/src/package.rst                       | 56 ++++++++++-----------
 doc/src/pair_brownian.rst                 |  2 +-
 doc/src/pair_coeff.rst                    |  2 +-
 doc/src/pair_rann.rst                     |  4 +-
 doc/src/thermo_modify.rst                 |  2 +-
 src/UEF/fix_nh_uef.cpp                    |  2 +-
 29 files changed, 147 insertions(+), 126 deletions(-)

diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst
index bd0c193962..0b6a2b512d 100644
--- a/doc/src/atom_style.rst
+++ b/doc/src/atom_style.rst
@@ -10,7 +10,7 @@ Syntax
 
    atom_style style args
 
-* style = *angle* or *atomic* or *body* or *bond* or *charge* or *dipole* or  *dpd* or *edpd* or *electron* or *ellipsoid* or *full* or *line* or *mdpd* or *molecular* or *oxdna* or *peri* or *smd* or *sph* or *sphere* or *bpm/sphere* or *spin* or *tdpd* or *tri* or *template* or *hybrid*
+* style = *angle* or *atomic* or *body* or *bond* or *charge* or *dielectric* or *dipole* or  *dpd* or *edpd* or *electron* or *ellipsoid* or *full* or *line* or *mdpd* or *mesont* or *molecular* or *oxdna* or *peri* or *smd* or *sph* or *sphere* or *bpm/sphere* or *spin* or *tdpd* or *tri* or *template* or *wavepacket* or *hybrid*
 
   .. parsed-literal::
 
diff --git a/doc/src/compute_chunk_atom.rst b/doc/src/compute_chunk_atom.rst
index 42a5ca9301..9d36827c25 100644
--- a/doc/src/compute_chunk_atom.rst
+++ b/doc/src/compute_chunk_atom.rst
@@ -15,7 +15,7 @@ Syntax
 
   .. parsed-literal::
 
-     style = *bin/1d* or *bin/2d* or *bin/3d* or *bin/sphere* or *type* or *molecule* or c_ID, c_ID[I], f_ID, f_ID[I], v_name
+     style = *bin/1d* or *bin/2d* or *bin/3d* or *bin/sphere* or *bin/cylinder* or *type* or *molecule* or c_ID, c_ID[I], f_ID, f_ID[I], v_name
        *bin/1d* args = dim origin delta
          dim = *x* or *y* or *z*
          origin = *lower* or *center* or *upper* or coordinate value (distance units)
@@ -49,7 +49,7 @@ Syntax
          v_name = per-atom vector calculated by an atom-style variable with name
 
 * zero or more keyword/values pairs may be appended
-* keyword = *region* or *nchunk* or *static* or *compress* or *bound* or *discard* or *pbc* or *units*
+* keyword = *region* or *nchunk* or *limit* or *ids* or *compress* or *discard* or *bound* or *pbc* or *units*
 
   .. parsed-literal::
 
@@ -74,7 +74,7 @@ Syntax
          no = keep atoms with out-of-range chunk IDs by assigning a valid chunk ID
          mixed = keep or discard such atoms according to spatial binning rule
        *bound* values = x/y/z lo hi
-         x/y/z = *x* or *y* or *z* to bound sptial bins in this dimension
+         x/y/z = *x* or *y* or *z* to bound spatial bins in this dimension
          lo = *lower* or coordinate value (distance units)
          hi = *upper* or coordinate value (distance units)
        *pbc* value = *no* or *yes*
diff --git a/doc/src/compute_orientorder_atom.rst b/doc/src/compute_orientorder_atom.rst
index bc608e21d7..82c7c57495 100644
--- a/doc/src/compute_orientorder_atom.rst
+++ b/doc/src/compute_orientorder_atom.rst
@@ -19,12 +19,12 @@ Syntax
 
   .. parsed-literal::
 
-     keyword = *cutoff* or *nnn* or *degrees* or *components* or *chunksize*
+     keyword = *cutoff* or *nnn* or *degrees* or *wl* or *wl/hat* or *components* or *chunksize*
        *cutoff* value = distance cutoff
        *nnn* value = number of nearest neighbors
        *degrees* values = nlvalues, l1, l2,...
-       *wl* value = yes or no
-       *wl/hat* value = yes or no
+       *wl* value = *yes* or *no*
+       *wl/hat* value = *yes* or *no*
        *components* value = ldegree
        *chunksize* value = number of atoms in each pass
 
diff --git a/doc/src/compute_saed.rst b/doc/src/compute_saed.rst
index 37ee302f8f..6704d8f0d6 100644
--- a/doc/src/compute_saed.rst
+++ b/doc/src/compute_saed.rst
@@ -41,8 +41,8 @@ Examples
    compute 1 all saed 0.0251 Al O Kmax 1.70 Zone 0 0 1 dR_Ewald 0.01 c 0.5 0.5 0.5
    compute 2 all saed 0.0251 Ni Kmax 1.70 Zone 0 0 0 c 0.05 0.05 0.05 manual echo
 
-   fix saed/vtk 1 1 1 c_1 file Al2O3_001.saed
-   fix saed/vtk 1 1 1 c_2 file Ni_000.saed
+   fix 1 all saed/vtk 1 1 1 c_1 file Al2O3_001.saed
+   fix 2 all saed/vtk 1 1 1 c_2 file Ni_000.saed
 
 Description
 """""""""""
diff --git a/doc/src/compute_smd_triangle_vertices.rst b/doc/src/compute_smd_triangle_vertices.rst
index 9f478b7262..d1aebfb29e 100644
--- a/doc/src/compute_smd_triangle_vertices.rst
+++ b/doc/src/compute_smd_triangle_vertices.rst
@@ -18,7 +18,7 @@ Examples
 
 .. code-block:: LAMMPS
 
-   compute 1 all smd/triangle/mesh/vertices
+   compute 1 all smd/triangle/vertices
 
 Description
 """""""""""
diff --git a/doc/src/create_bonds.rst b/doc/src/create_bonds.rst
index 664d870cb0..1f468dd42a 100644
--- a/doc/src/create_bonds.rst
+++ b/doc/src/create_bonds.rst
@@ -10,7 +10,7 @@ Syntax
 
    create_bonds style args ... keyword value ...
 
-* style = *many* or *single/bond* or *single/angle* or *single/dihedral*
+* style = *many* or *single/bond* or *single/angle* or *single/dihedral* or *single/improper*
 
 .. parsed-literal::
 
diff --git a/doc/src/delete_atoms.rst b/doc/src/delete_atoms.rst
index 9777f16cc9..f70570c040 100644
--- a/doc/src/delete_atoms.rst
+++ b/doc/src/delete_atoms.rst
@@ -55,7 +55,7 @@ Examples
    delete_atoms random fraction 0.1 yes all cube 482793 bond yes
    delete_atoms random fraction 0.3 no polymer NULL 482793 bond yes
    delete_atoms random count 500 no ions NULL 482793
-   detele_atoms variable checkers
+   delete_atoms variable checkers
 
 Description
 """""""""""
diff --git a/doc/src/dihedral_zero.rst b/doc/src/dihedral_zero.rst
index 0f481f917d..8c741faaf3 100644
--- a/doc/src/dihedral_zero.rst
+++ b/doc/src/dihedral_zero.rst
@@ -8,7 +8,10 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   dihedral_style zero [nocoeff]
+   dihedral_style zero keyword
+
+* zero or more keywords may be appended
+* keyword = *nocoeff*
 
 Examples
 """"""""
diff --git a/doc/src/displace_atoms.rst b/doc/src/displace_atoms.rst
index 9916126dad..fb9239d9de 100644
--- a/doc/src/displace_atoms.rst
+++ b/doc/src/displace_atoms.rst
@@ -36,7 +36,7 @@ Syntax
   .. parsed-literal::
 
        keyword = *units*
-         value = *box* or *lattice*
+         *units* value = *box* or *lattice*
 
 Examples
 """"""""
diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index 4417e186ec..4b89a2c031 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -39,7 +39,7 @@ Syntax
 
 * ID = user-assigned name for the dump
 * group-ID = ID of the group of atoms to be dumped
-* style = *atom* or *atom/gz* or *atom/zstd or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml*
+* style = *atom* or *atom/gz* or *atom/zstd* or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml*
 * N = dump every this many timesteps
 * file = name of file to write dump info to
 * args = list of arguments for a particular style
@@ -74,7 +74,7 @@ Syntax
        *xyz/mpiio* args = none
        *yaml* args = same as *custom* args, see below
 
-* *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *netcdf* or *netcdf/mpiio* or *yaml* args = list of atom attributes
+* *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *netcdf* or *netcdf/mpiio* or *yaml* args = list of atom attributes
 
   .. parsed-literal::
 
diff --git a/doc/src/dump_h5md.rst b/doc/src/dump_h5md.rst
index 202d5fb89d..37fc7ad600 100644
--- a/doc/src/dump_h5md.rst
+++ b/doc/src/dump_h5md.rst
@@ -6,31 +6,31 @@ dump h5md command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID h5md N file.h5 args
 
 * ID = user-assigned name for the dump
 * group-ID = ID of the group of atoms to be imaged
-* h5md = style of dump command (other styles *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump <dump>` doc page)
+* *h5md* = style of dump command (other styles *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump <dump>` doc page)
 * N = dump every this many timesteps
 * file.h5 = name of file to write to
+* args = *position* options or *image* or *velocity* options or *force* options or *species* options or *file_from* ID or *box* value or *create_group* value or *author* value = list of data elements to dump, with their dump "sub-intervals"
 
-.. parsed-literal::
+  .. parsed-literal::
 
-   args = list of data elements to dump, with their dump "sub-intervals"
-     position options
-     image
-     velocity options
-     force options
-     species options
-     file_from ID: do not open a new file, re-use the already opened file from dump ID
-     box value = *yes* or *no*
-     create_group value = *yes* or *no*
-     author value = quoted string
+     *position* options
+     *image*
+     *velocity* options
+     *force* options
+     *species* options
+     *file_from* ID = do not open a new file, re-use the already opened file from dump ID
+     *box* value = *yes* or *no*
+     *create_group* value = *yes* or *no*
+     *author* value = quoted string
 
-Note that at least one element must be specified and image may only be
-present if position is specified first.
+Note that at least one element must be specified and that *image* may only be
+present if *position* is specified first.
 
 For the elements *position*, *velocity*, *force* and *species*, a
 sub-interval may be specified to write the data only every N_element
@@ -39,7 +39,7 @@ specified by this option directly following the element declaration:
 
 .. parsed-literal::
 
-   every N_element
+         options = *every* N_element
 
 Examples
 """"""""
diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst
index 0aeab34f60..4e9f8df6a3 100644
--- a/doc/src/dump_image.rst
+++ b/doc/src/dump_image.rst
@@ -55,7 +55,7 @@ Syntax
          phi = azimuthal view angle (degrees)
          theta or phi can be a variable (see below)
        *center* values = flag Cx Cy Cz = center point of image
-         flag = "s" for static, "d" for dynamic
+         flag = *s* for static, *d* for dynamic
          Cx,Cy,Cz = center point of image as fraction of box dimension (0.5 = center of box)
          Cx,Cy,Cz can be variables (see below)
        *up* values = Ux Uy Uz = direction that is "up" in image
@@ -109,13 +109,13 @@ Syntax
        *amap* args = lo hi style delta N entry1 entry2 ... entryN
          lo = number or *min* = lower bound of range of color map
          hi = number or *max* = upper bound of range of color map
-         style = 2 letters = "c" or "d" or "s" plus "a" or "f"
-           "c" for continuous
-           "d" for discrete
-           "s" for sequential
-           "a" for absolute
-           "f" for fractional
-         delta = binsize (only used for style "s", otherwise ignored)
+         style = 2 letters = *c* or *d* or *s* plus *a* or *f*
+           *c* for continuous
+           *d* for discrete
+           *s* for sequential
+           *a* for absolute
+           *f* for fractional
+         delta = binsize (only used for style *s*, otherwise ignored)
            binsize = range is divided into bins of this width
          N = # of subsequent entries
          entry = value color (for continuous style)
diff --git a/doc/src/fix_electrode_conp.rst b/doc/src/fix_electrode_conp.rst
index 75b099995f..980a6b69e4 100644
--- a/doc/src/fix_electrode_conp.rst
+++ b/doc/src/fix_electrode_conp.rst
@@ -25,38 +25,48 @@ Syntax
 
 .. parsed-literal::
 
-   fix ID group-ID electrode/conp potential eta keyword values ...
-   fix ID group-ID electrode/conq charge eta keyword values ...
-   fix ID group-ID electrode/thermo potential eta temp T_v tau_v rng_v keyword values ...
+   fix ID group-ID style args keyword value ...
 
-* ID, group-ID are documented in fix command
-* mode = electrode/conp or electrode/conq or electrode/thermo
-* potential = electrode potential
-* charge = electrode charge
-* eta = reciprocal width of electrode charge smearing
-* T_v = temperature of thermo-potentiostat
-* tau_v = time constant of thermo-potentiostat
-* rng_v = integer used to initialize random number generator
+* ID, group-ID are documented in :doc:`fix <fix>` command
+* style = *electrode/conp* or *electrode/conq* or *electrode/thermo*
+* args = arguments used by a particular style
+
+  .. parsed-literal::
+
+       *electrode/conp* args = potential eta
+       *electrode/conq* args = charge eta
+       *electrode/thermo* args = potential eta *temp* values
+            potential = electrode potential
+            charge = electrode charge
+            eta = reciprocal width of electrode charge smearing
+            *temp* values = T_v tau_v rng_v
+                T_v = temperature of thermo-potentiostat
+                tau_v = time constant of thermo-potentiostat
+                rng_v = integer used to initialize random number generator
+
+* zero or more keyword/value pairs may be appended
+* keyword = *symm* or *couple* or *etypes* or *ffield* or *write_mat* or *write_inv* or *read_mat* or *read_inv*
 
 .. parsed-literal::
 
-    *symm(etry) on/off*
+    *symm* value = *on* or *off*
         turn on/off charge neutrality constraint for the electrodes
-    *couple group-ID value*
+    *couple* values = group-ID val
         group-ID = group of atoms treated as additional electrode
-        value = electric potential or charge on this electrode
-    *etypes values = atom types*
-        specify atom types exclusive to the electrode for optimized neighbor lists
-    *ffield on/off*
+        val = electric potential or charge on this electrode
+    *etypes* values = type
+        type = atom type (can be a range) exclusive to the electrode for
+        optimized neighbor lists
+    *ffield* value = *on* or *off*
         turn on/off finite-field implementation
-    *write_mat filename*
-        write elastance matrix to file
-    *write_inv filename*
-        write inverted matrix to file
-    *read_mat filename*
-        read elastance matrix from file
-    *read_inv filename*
-        read inverted matrix from file
+    *write_mat* value = filename
+        filename = file to which to write elastance matrix
+    *write_inv* value = filename
+        filename = file to which to write inverted matrix
+    *read_mat* value = filename
+        filename = file from which to read elastance matrix
+    *read_inv* value = filename
+        filename = file from which to read inverted matrix
 
 Examples
 """"""""
diff --git a/doc/src/fix_flow_gauss.rst b/doc/src/fix_flow_gauss.rst
index 3697142a37..87ab283923 100644
--- a/doc/src/fix_flow_gauss.rst
+++ b/doc/src/fix_flow_gauss.rst
@@ -24,9 +24,9 @@ Syntax
 
   .. parsed-literal::
 
-       *energy* value = no or yes
-         no = do not compute work done by this fix
-         yes = compute work done by this fix
+       *energy* value = *no* or *yes*
+         *no* = do not compute work done by this fix
+         *yes* = compute work done by this fix
 
 Examples
 """"""""
diff --git a/doc/src/fix_ipi.rst b/doc/src/fix_ipi.rst
index bd4b4d84e8..6ddd6976a2 100644
--- a/doc/src/fix_ipi.rst
+++ b/doc/src/fix_ipi.rst
@@ -14,8 +14,14 @@ Syntax
 * ipi = style name of this fix command
 * address = internet address (FQDN or IP), or UNIX socket name
 * port = port number (ignored for UNIX sockets)
-* optional keyword = *unix*, if present uses a unix socket
-* optional keyword = *reset*, if present reset electrostatics at each call
+
+* zero or more keywords may be appended
+* keyword = *unix* or *reset*
+
+  .. parsed-literal::
+
+       *unix* args = none = use a unix socket
+       *reset* args = none = reset electrostatics at each call
 
 Examples
 """"""""
diff --git a/doc/src/fix_nh_uef.rst b/doc/src/fix_nh_uef.rst
index b51e232a3c..64d406ee64 100644
--- a/doc/src/fix_nh_uef.rst
+++ b/doc/src/fix_nh_uef.rst
@@ -22,13 +22,14 @@ Syntax
 
   .. parsed-literal::
 
-     keyword = *ext* or *strain* or *iso* or *x* or *y* or *z* or *tchain* or *pchain* or *tloop* or *ploop* or *mtk*
+     keyword = *erate* or *ext* or *strain* or *temp* or *iso* or *x* or *y* or *z* or *tchain* or *pchain* or *tloop* or *ploop* or *mtk*
+       *erate* values = e_x e_y = engineering strain rates (required)
        *ext* value = *x* or *y* or *z* or *xy* or *yz* or *xz* = external dimensions
          sets the external dimensions used to calculate the scalar pressure
        *strain* values = e_x e_y = initial strain
          usually not needed, but may be needed to resume a run with a data file.
-       *iso*, *x*, *y*, *z*, *tchain*, *pchain*, *tloop*, *ploop*, *mtk* keywords
-         documented by the :doc:`fix npt <fix_nh>` command
+       *temp*, *iso*, *x*, *y*, *z*, *tchain*, *pchain*, *tloop*, *ploop*, *mtk*
+         keywords documented by the :doc:`fix npt <fix_nh>` command
 
 Examples
 """"""""
diff --git a/doc/src/fix_oneway.rst b/doc/src/fix_oneway.rst
index 4c5afb29cf..272797fa17 100644
--- a/doc/src/fix_oneway.rst
+++ b/doc/src/fix_oneway.rst
@@ -21,9 +21,9 @@ Examples
 
 .. code-block:: LAMMPS
 
-   fix ions oneway 10 semi -x
-   fix all oneway 1 left -z
-   fix all oneway 1 right z
+   fix 1 ions oneway 10 semi -x
+   fix 2 all oneway 1 left -z
+   fix 3 all oneway 1 right z
 
 Description
 """""""""""
diff --git a/doc/src/fix_property_atom.rst b/doc/src/fix_property_atom.rst
index 09286cca38..3eb9365f57 100644
--- a/doc/src/fix_property_atom.rst
+++ b/doc/src/fix_property_atom.rst
@@ -15,18 +15,18 @@ Syntax
 
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * property/atom = style name of this fix command
-* name1,name2,... = *mol* or *q* or *rmass* or *i_name* or *d_name* or *i2_name* or *d2_name*
+* name1,name2,... = *mol* or *q* or *rmass* or i_name or d_name or i2_name or d2_name
 
   .. parsed-literal::
 
        *mol* = molecule IDs
        *q* = charge
        *rmass* = per-atom mass
-       *i_name* = new integer vector referenced by name
-       *d_name* = new floating-point vector referenced by name
-       *i2_name* = new integer array referenced by name
+       i_name = new integer vector referenced by name
+       d_name = new floating-point vector referenced by name
+       i2_name = new integer array referenced by name
           i2_name arg = N = number of columns in the array
-       *d2_name* = new floating-point array referenced by name
+       d2_name = new floating-point array referenced by name
           d2_name arg = N = number of columns in the array
 
 * zero of more keyword/value pairs may be appended
diff --git a/doc/src/fix_rigid.rst b/doc/src/fix_rigid.rst
index 1f722aff7b..445b86466c 100644
--- a/doc/src/fix_rigid.rst
+++ b/doc/src/fix_rigid.rst
@@ -88,7 +88,7 @@ Syntax
          Tstart,Tstop = desired temperature at start/stop of run (temperature units)
          Tdamp = temperature damping parameter (time units)
          seed = random number seed to use for white noise (positive integer)
-       *reinit* = *yes* or *no*
+       *reinit* value = *yes* or *no*
        *temp* values = Tstart Tstop Tdamp
          Tstart,Tstop = desired temperature at start/stop of run (temperature units)
          Tdamp = temperature damping parameter (time units)
@@ -98,7 +98,7 @@ Syntax
        *x* or *y* or *z* values = Pstart Pstop Pdamp
          Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
          Pdamp = stress damping parameter (time units)
-       *couple* = *none* or *xyz* or *xy* or *yz* or *xz*
+       *couple* value = *none* or *xyz* or *xy* or *yz* or *xz*
        *tparam* values = Tchain Titer Torder
          Tchain = length of Nose/Hoover thermostat chain
          Titer = number of thermostat iterations performed
diff --git a/doc/src/group2ndx.rst b/doc/src/group2ndx.rst
index 7d66db367b..e465c4629f 100644
--- a/doc/src/group2ndx.rst
+++ b/doc/src/group2ndx.rst
@@ -1,4 +1,5 @@
 .. index:: group2ndx
+.. index:: ndx2group
 
 group2ndx command
 =================
diff --git a/doc/src/if.rst b/doc/src/if.rst
index 91b001fbdc..d40eca0ba8 100644
--- a/doc/src/if.rst
+++ b/doc/src/if.rst
@@ -25,7 +25,7 @@ Examples
 
    if "${steps} > 1000" then quit
    if "${myString} == a10" then quit
-   if "$x <= $y" then "print X is smaller = $x" else "print Y is smaller = $y"
+   if "$x <= $y" then "print 'X is smaller = $x'" else "print 'Y is smaller = $y'"
    if "(${eng} > 0.0) || ($n < 1000)" then &
      "timestep 0.005" &
    elif $n<10000 &
diff --git a/doc/src/improper_hybrid.rst b/doc/src/improper_hybrid.rst
index 7c070d2e9c..a829d9989c 100644
--- a/doc/src/improper_hybrid.rst
+++ b/doc/src/improper_hybrid.rst
@@ -17,7 +17,7 @@ Examples
 
 .. code-block:: LAMMPS
 
-   improper_style hybrid harmonic helix
+   improper_style hybrid harmonic cvff
    improper_coeff 1 harmonic 120.0 30
    improper_coeff 2 cvff 20.0 -1 2
 
diff --git a/doc/src/neigh_modify.rst b/doc/src/neigh_modify.rst
index d6fa12f713..d99a3187aa 100644
--- a/doc/src/neigh_modify.rst
+++ b/doc/src/neigh_modify.rst
@@ -22,24 +22,24 @@ Syntax
        *check* value = *yes* or *no*
          *yes* = only build if some atom has moved half the skin distance or more
          *no* = always build on 1st step that *every* and *delay* are satisfied
-       *once*
+       *once* value = *yes* or *no*
          *yes* = only build neighbor list once at start of run and never rebuild
          *no* = rebuild neighbor list according to other settings
-       *cluster*
+       *cluster* value = *yes* or *no*
          *yes* = check bond,angle,etc neighbor list for nearby clusters
          *no* = do not check bond,angle,etc neighbor list for nearby clusters
        *include* value = group-ID
          group-ID = only build pair neighbor lists for atoms in this group
        *exclude* values:
-         type M N
+         *type* M N
            M,N = exclude if one atom in pair is type M, other is type N
-         group group1-ID group2-ID
+         *group* group1-ID group2-ID
            group1-ID,group2-ID = exclude if one atom is in 1st group, other in 2nd
-         molecule/intra group-ID
+         *molecule/intra* group-ID
            group-ID = exclude if both atoms are in the same molecule and in group
-         molecule/inter group-ID
+         *molecule/inter* group-ID
            group-ID = exclude if both atoms are in different molecules and in group
-         none
+         *none*
            delete all exclude settings
        *page* value = N
          N = number of pairs stored in a single neighbor page
diff --git a/doc/src/package.rst b/doc/src/package.rst
index 8f9a65b2cc..04c418176b 100644
--- a/doc/src/package.rst
+++ b/doc/src/package.rst
@@ -18,16 +18,16 @@ Syntax
        *gpu* args = Ngpu keyword value ...
          Ngpu = # of GPUs per node
          zero or more keyword/value pairs may be appended
-         keywords = *neigh* or *newton* or *pair/only* or *binsize* or *split* or *gpuID* or *tpa* or *blocksize* or *platform* or *device_type* or *ocl_args*
+         keywords = *neigh* or *newton* or *pair/only* or *binsize* or *split* or *gpuID* or *tpa* or *blocksize* or *omp* or *platform* or *device_type* or *ocl_args*
            *neigh* value = *yes* or *no*
-             yes = neighbor list build on GPU (default)
-             no = neighbor list build on CPU
+             *yes* = neighbor list build on GPU (default)
+             *no* = neighbor list build on CPU
            *newton* = *off* or *on*
-             off = set Newton pairwise flag off (default and required)
-             on = set Newton pairwise flag on (currently not allowed)
+             *off* = set Newton pairwise flag off (default and required)
+             *on* = set Newton pairwise flag on (currently not allowed)
            *pair/only* = *off* or *on*
-             off = apply "gpu" suffix to all available styles in the GPU package (default)
-             on  = apply "gpu" suffix only pair styles
+             *off* = apply "gpu" suffix to all available styles in the GPU package (default)
+             *on* = apply "gpu" suffix only pair styles
            *binsize* value = size
              size = bin size for neighbor list construction (distance units)
            *split* = fraction
@@ -42,7 +42,7 @@ Syntax
              id = For OpenCL, platform ID for the GPU or accelerator
            *gpuID* values = id
              id = ID of first GPU to be used on each node
-           *device_type* value = *intelgpu* or *nvidiagpu* or *amdgpu* or *applegpu* or *generic* or *custom,val1,val2,...*
+           *device_type* value = *intelgpu* or *nvidiagpu* or *amdgpu* or *applegpu* or *generic* or *custom*,val1,val2,...
              val1,val2,... = custom OpenCL accelerator configuration parameters (see below for details)
            *ocl_args* value = args
              args = List of additional OpenCL compiler arguments delimited by colons
@@ -57,13 +57,13 @@ Syntax
            *omp* value = Nthreads
              Nthreads = number of OpenMP threads to use on CPU (default = 0)
            *lrt* value = *yes* or *no*
-             yes = use additional thread dedicated for some PPPM calculations
-             no = do not dedicate an extra thread for some PPPM calculations
+             *yes* = use additional thread dedicated for some PPPM calculations
+             *no* = do not dedicate an extra thread for some PPPM calculations
            *balance* value = split
              split = fraction of work to offload to co-processor, -1 for dynamic
            *ghost* value = *yes* or *no*
-             yes = include ghost atoms for offload
-             no = do not include ghost atoms for offload
+             *yes* = include ghost atoms for offload
+             *no* = do not include ghost atoms for offload
            *tpc* value = Ntpc
              Ntpc = max number of co-processor threads per co-processor core (default = 4)
            *tptask* value = Ntptask
@@ -71,7 +71,7 @@ Syntax
            *no_affinity* values = none
        *kokkos* args = keyword value ...
          zero or more keyword/value pairs may be appended
-         keywords = *neigh* or *neigh/qeq* or *neigh/thread* or *newton* or *binsize* or *comm* or *comm/exchange* or *comm/forward* *comm/pair/forward* *comm/fix/forward* or *comm/reverse* or *gpu/aware* or *pair/only*
+         keywords = *neigh* or *neigh/qeq* or *neigh/thread* or *neigh/transpose* or *newton* or *binsize* or *comm* or *comm/exchange* or *comm/forward* *comm/pair/forward* *comm/fix/forward* or *comm/reverse* or *gpu/aware* or *pair/only*
            *neigh* value = *full* or *half*
              full = full neighbor list
              half = half neighbor list built in thread-safe manner
@@ -79,14 +79,14 @@ Syntax
              full = full neighbor list
              half = half neighbor list built in thread-safe manner
            *neigh/thread* value = *off* or *on*
-             off = thread only over atoms
-             on = thread over both atoms and neighbors
+             *off* = thread only over atoms
+             *on* = thread over both atoms and neighbors
            *neigh/transpose* value = *off* or *on*
-             off = use same memory layout for GPU neigh list build as pair style
-             on = use transposed memory layout for GPU neigh list build
+             *off* = use same memory layout for GPU neigh list build as pair style
+             *on* = use transposed memory layout for GPU neigh list build
            *newton* = *off* or *on*
-             off = set Newton pairwise and bonded flags off
-             on = set Newton pairwise and bonded flags on
+             *off* = set Newton pairwise and bonded flags off
+             *on* = set Newton pairwise and bonded flags on
            *binsize* value = size
              size = bin size for neighbor list construction (distance units)
            *comm* value = *no* or *host* or *device*
@@ -96,22 +96,22 @@ Syntax
            *comm/pair/forward* value = *no* or *device*
            *comm/fix/forward* value = *no* or *device*
            *comm/reverse* value = *no* or *host* or *device*
-             no = perform communication pack/unpack in non-KOKKOS mode
-             host = perform pack/unpack on host (e.g. with OpenMP threading)
-             device = perform pack/unpack on device (e.g. on GPU)
+             *no* = perform communication pack/unpack in non-KOKKOS mode
+             *host* = perform pack/unpack on host (e.g. with OpenMP threading)
+             *device* = perform pack/unpack on device (e.g. on GPU)
            *gpu/aware* = *off* or *on*
-             off = do not use GPU-aware MPI
-             on = use GPU-aware MPI (default)
+             *off* = do not use GPU-aware MPI
+             *on* = use GPU-aware MPI (default)
            *pair/only* = *off* or *on*
-             off = use device acceleration (e.g. GPU) for all available styles in the KOKKOS package (default)
-             on  = use device acceleration only for pair styles (and host acceleration for others)
+             *off* = use device acceleration (e.g. GPU) for all available styles in the KOKKOS package (default)
+             *on*  = use device acceleration only for pair styles (and host acceleration for others)
        *omp* args = Nthreads keyword value ...
          Nthreads = # of OpenMP threads to associate with each MPI process
          zero or more keyword/value pairs may be appended
          keywords = *neigh*
            *neigh* value = *yes* or *no*
-             yes = threaded neighbor list build (default)
-             no = non-threaded neighbor list build
+             *yes* = threaded neighbor list build (default)
+             *no* = non-threaded neighbor list build
 
 Examples
 """"""""
diff --git a/doc/src/pair_brownian.rst b/doc/src/pair_brownian.rst
index 780a181a69..162187210d 100644
--- a/doc/src/pair_brownian.rst
+++ b/doc/src/pair_brownian.rst
@@ -36,7 +36,7 @@ Examples
 
 .. code-block:: LAMMPS
 
-   pair_style brownian 1.5 1 1 2.01 2.5 2.0 5878567 (assuming radius = 1)
+   pair_style brownian 1.5 1 1 2.01 2.5 2.0 5878567 # (assuming radius = 1)
    pair_coeff 1 1 2.05 2.8
    pair_coeff * *
 
diff --git a/doc/src/pair_coeff.rst b/doc/src/pair_coeff.rst
index 147b9177ec..9b9bedd63d 100644
--- a/doc/src/pair_coeff.rst
+++ b/doc/src/pair_coeff.rst
@@ -24,7 +24,7 @@ Examples
    pair_coeff * * 1.0 1.0
    pair_coeff * * nialhjea 1 1 2
    pair_coeff * 3 morse.table ENTRY1
-   pair_coeff 1 2 lj/cut 1.0 1.0 2.5 (for pair_style hybrid)
+   pair_coeff 1 2 lj/cut 1.0 1.0 2.5 # (for pair_style hybrid)
 
 Description
 """""""""""
diff --git a/doc/src/pair_rann.rst b/doc/src/pair_rann.rst
index a9ad5d9236..5bfac561ba 100644
--- a/doc/src/pair_rann.rst
+++ b/doc/src/pair_rann.rst
@@ -17,8 +17,8 @@ Examples
 .. code-block:: LAMMPS
 
     pair_style rann
-    pair_coeff ** Mg.rann Mg
-    pair_coeff ** MgAlalloy.rann Mg Mg Al Mg
+    pair_coeff * * Mg.rann Mg
+    pair_coeff * * MgAlalloy.rann Mg Mg Al Mg
 
 Description
 """""""""""
diff --git a/doc/src/thermo_modify.rst b/doc/src/thermo_modify.rst
index 225dafdc33..3f08df5215 100644
--- a/doc/src/thermo_modify.rst
+++ b/doc/src/thermo_modify.rst
@@ -11,7 +11,7 @@ Syntax
    thermo_modify keyword value ...
 
 * one or more keyword/value pairs may be listed
-* keyword = *lost* or *lost/bond* or *warn* or *norm* or *flush* or *line* or *format* or *temp* or *press*
+* keyword = *lost* or *lost/bond* or *warn* or *norm* or *flush* or *line* or *colname* or *format* or *temp* or *press*
 
   .. parsed-literal::
 
diff --git a/src/UEF/fix_nh_uef.cpp b/src/UEF/fix_nh_uef.cpp
index e1342adc17..720c960252 100644
--- a/src/UEF/fix_nh_uef.cpp
+++ b/src/UEF/fix_nh_uef.cpp
@@ -121,7 +121,7 @@ FixNHUef::FixNHUef(LAMMPS *lmp, int narg, char **arg) :
   }
 
   if (!erate_flag)
-    error->all(FLERR,"Keyword erate must be set for fix npt/npt/uef command");
+    error->all(FLERR,"Keyword erate must be set for fix nvt/npt/uef command");
 
   if (mtchain_default_flag) mtchain=1;
 

From 92c1f3e20ab0a60cd3a0855d8da97c0b2b33a68b Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Fri, 5 Aug 2022 23:36:01 -0500
Subject: [PATCH 162/443] fixed rogue linebreak

---
 doc/src/fix_electrode_conp.rst | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/doc/src/fix_electrode_conp.rst b/doc/src/fix_electrode_conp.rst
index 980a6b69e4..e070433c07 100644
--- a/doc/src/fix_electrode_conp.rst
+++ b/doc/src/fix_electrode_conp.rst
@@ -55,8 +55,7 @@ Syntax
         group-ID = group of atoms treated as additional electrode
         val = electric potential or charge on this electrode
     *etypes* values = type
-        type = atom type (can be a range) exclusive to the electrode for
-        optimized neighbor lists
+        type = atom type (can be a range) exclusive to the electrode for optimized neighbor lists
     *ffield* value = *on* or *off*
         turn on/off finite-field implementation
     *write_mat* value = filename

From ba50889ad5c3385830906cdab477281897e964c5 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Sat, 6 Aug 2022 12:14:16 +0100
Subject: [PATCH 163/443] friction now acting only along segments

---
 src/MESONT/pair_mesocnt_viscous.cpp | 20 ++++++++++++--------
 1 file changed, 12 insertions(+), 8 deletions(-)

diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 09433e9d16..2f7b753a7e 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -332,17 +332,18 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
         add3(vp1, vp2, vp);
         scale3(0.5*sumw_inv, vp);
         sub3(vp, vr, vrel);
-        vtot = len3(vrel);
+        vtot = dot3(vrel, basis[2]);
 
         // friction forces
 
         if (vtot == 0.0)
           fvisc_tot = 0.0;
         else {
-          fvisc_tot = fvisc_max / (1.0 + exp(-kvisc * (vtot - vvisc))) - fvisc_shift;
-          fvisc_tot *= 0.25 * (1 - s(sumw)) * (param[3] - param[2]) / vtot;
+          fvisc_tot = fvisc_max / (1.0 + exp(-kvisc * (fabs(vtot) - vvisc))) - fvisc_shift;
+          fvisc_tot *= 0.25 * (1 - s(sumw)) * (param[3] - param[2]);
+          if (vtot < 0) fvisc_tot = -fvisc_tot;
         }
-        scale3(fvisc_tot, vrel, fvisc);
+        scale3(fvisc_tot, basis[2], fvisc);
           
         // add friction forces to current segment
 
@@ -528,17 +529,20 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
         add3(vp1, vp2, vp);
         scale3(0.5*sumw_inv, vp);
         sub3(vp, vr, vrel);
-        vtot = len3(vrel);
+        vtot = dot3(vrel, basis[2]);
 
         // friction forces
 
         if (vtot == 0.0)
           fvisc_tot = 0.0;
         else {
-          fvisc_tot = fvisc_max / (1.0 + exp(-kvisc * (vtot - vvisc))) - fvisc_shift;
-          fvisc_tot *= 0.25 * (1 - s(sumw)) * (param[3] - param[2]) / vtot;
+          fvisc_tot = fvisc_max / (1.0 + exp(-kvisc * (fabs(vtot) - vvisc))) - fvisc_shift;
+          fvisc_tot *= 0.25 * (1 - s(sumw)) * (param[3] - param[2]);
+          if (vtot < 0) fvisc_tot = -fvisc_tot;
         }
-        scale3(fvisc_tot, vrel, fvisc);
+        scale3(fvisc_tot, basis[2], fvisc);
+
+        // add friction forces to current segment
         
         add3(fvisc, f[i1], f[i1]);
         add3(fvisc, f[i2], f[i2]);

From 322dc9a4de6cbfae4362240270c536d5e918c078 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 6 Aug 2022 17:43:40 -0400
Subject: [PATCH 164/443] incorporate bugfixes and some suggestions from PR
 #3314

---
 doc/src/Fortran.rst | 65 +++++++++++++++++++++++++++++++++----------
 fortran/lammps.f90  | 67 ++++++++++++++++++++++-----------------------
 src/library.cpp     |  2 +-
 3 files changed, 83 insertions(+), 51 deletions(-)

diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst
index fef2ec8def..dd848a812e 100644
--- a/doc/src/Fortran.rst
+++ b/doc/src/Fortran.rst
@@ -38,11 +38,11 @@ found together with equivalent examples in C and C++ in the
 
 .. note::
 
-   A contributed (and complete!) Fortran interface that more
-   closely resembles the C-library interface is available
-   in the ``examples/COUPLE/fortran2`` folder.  Please see the
-   ``README`` file in that folder for more information about it
-   and how to contact its author and maintainer.
+   A contributed (and more complete!) Fortran interface that more
+   closely resembles the C-library interface is available in the
+   ``examples/COUPLE/fortran2`` folder.  Please see the ``README`` file
+   in that folder for more information about it and how to contact its
+   author and maintainer.
 
 ----------
 
@@ -65,8 +65,9 @@ the optional logical argument set to ``.true.``. Here is a simple example:
 
    PROGRAM testlib
      USE LIBLAMMPS                 ! include the LAMMPS library interface
+     IMPLICIT NONE
      TYPE(lammps)     :: lmp       ! derived type to hold LAMMPS instance
-     CHARACTER(len=*), DIMENSION(*), PARAMETER :: args = &
+     CHARACTER(len=*), PARAMETER :: args(3) = &
          [ CHARACTER(len=12) :: 'liblammps', '-log', 'none' ]
 
      ! create a LAMMPS instance (and initialize MPI)
@@ -78,6 +79,41 @@ the optional logical argument set to ``.true.``. Here is a simple example:
 
    END PROGRAM testlib
 
+It is also possible to pass command line flags from Fortran to C/C++ and
+thus make the resulting executable behave similar to the standalone
+executable (it will ignore the `-in/-i` flag, though).  This allows to
+use the command line to configure accelerator and suffix settings,
+configure screen and logfile output, or to set index style variables
+from the command line and more. Here is a correspondingly adapted
+version of the previous example:
+
+.. code-block:: fortran
+
+   PROGRAM testlib2
+     USE LIBLAMMPS                 ! include the LAMMPS library interface
+     IMPLICIT NONE
+     TYPE(lammps)     :: lmp       ! derived type to hold LAMMPS instance
+     CHARACTER(len=128), ALLOCATABLE :: command_args(:)
+     INTEGER :: i, argc
+
+     ! copy command line flags to `command_args()`
+     argc = COMMAND_ARGUMENT_COUNT()
+     ALLOCATE(command_args(0:argc))
+     DO i=0, argc
+       CALL GET_COMMAND_ARGUMENT(i, command_args(i))
+     END DO
+
+     ! create a LAMMPS instance (and initialize MPI)
+     lmp = lammps(command_args)
+     ! get and print numerical version code
+     PRINT*, 'Program name:   ', command_args(0)
+     PRINT*, 'LAMMPS Version: ', lmp%version()
+     ! delete LAMMPS instance (and shuts down MPI)
+     CALL lmp%close(.TRUE.)
+     DEALLOCATE(command_args)
+
+   END PROGRAM testlib2
+
 --------------------
 
 Executing LAMMPS commands
@@ -102,7 +138,7 @@ Below is a small demonstration of the uses of the different functions:
      USE LIBLAMMPS
      TYPE(lammps)     :: lmp
      CHARACTER(len=512) :: cmds
-     CHARACTER(len=40),ALLOCATABLE :: cmdlist(:)
+     CHARACTER(len=40), ALLOCATABLE :: cmdlist(:)
      CHARACTER(len=10) :: trimmed
      INTEGER :: i
 
@@ -111,10 +147,10 @@ Below is a small demonstration of the uses of the different functions:
      CALL lmp%command('variable zpos index 1.0')
      ! define 10 groups of 10 atoms each
      ALLOCATE(cmdlist(10))
-     DO i=1,10
+     DO i=1, 10
          WRITE(trimmed,'(I10)') 10*i
          WRITE(cmdlist(i),'(A,I1,A,I10,A,A)')       &
-             'group g',i-1,' id ',10*(i-1)+1,':',ADJUSTL(trimmed)
+             'group g', i-1, ' id ', 10*(i-1)+1, ':', ADJUSTL(trimmed)
      END DO
      CALL lmp%commands_list(cmdlist)
      ! run multiple commands from multi-line string
@@ -123,7 +159,7 @@ Below is a small demonstration of the uses of the different functions:
          'create_box 1 box' // NEW_LINE('A') //               &
          'create_atoms 1 single 1.0 1.0 ${zpos}'
      CALL lmp%commands_string(cmds)
-     CALL lmp%close()
+     CALL lmp%close(.TRUE.)
 
    END PROGRAM testcmd
 
@@ -137,9 +173,9 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
 
 .. f:type:: lammps
 
-   Derived type that is the general class of the Fortran interface.
-   It holds a reference to the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>` class instance
-   that any of the included calls are forwarded to.
+   Derived type that is the general class of the Fortran interface.  It
+   holds a reference to the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>`
+   class instance that any of the included calls are forwarded to.
 
    :f c_ptr handle: reference to the LAMMPS class
    :f close: :f:func:`close`
@@ -202,7 +238,7 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
    This method will call :cpp:func:`lammps_commands_list` to have LAMMPS
    execute a list of input lines.
 
-   :p character(len=*) cmd(*): list of LAMMPS input lines
+   :p character(len=*) cmd(:): list of LAMMPS input lines
 
 .. f:subroutine:: commands_string(str)
 
@@ -210,4 +246,3 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
    execute a block of commands from a string.
 
    :p character(len=*) str: LAMMPS input in string
-
diff --git a/fortran/lammps.f90 b/fortran/lammps.f90
index 2e78cdd00b..349cfab611 100644
--- a/fortran/lammps.f90
+++ b/fortran/lammps.f90
@@ -54,20 +54,18 @@ MODULE LIBLAMMPS
 
   ! interface definitions for calling functions in library.cpp
   INTERFACE
-      FUNCTION lammps_open(argc,argv,comm) &
-          BIND(C, name='lammps_open_fortran')
+      FUNCTION lammps_open(argc, argv, comm) BIND(C, name='lammps_open_fortran')
         IMPORT :: c_ptr, c_int
         INTEGER(c_int), VALUE, INTENT(in)     :: argc, comm
         TYPE(c_ptr), DIMENSION(*), INTENT(in) :: argv
         TYPE(c_ptr)                           :: lammps_open
       END FUNCTION lammps_open
 
-      FUNCTION lammps_open_no_mpi(argc,argv,handle) &
-          BIND(C, name='lammps_open_no_mpi')
+      FUNCTION lammps_open_no_mpi(argc, argv, handle) BIND(C, name='lammps_open_no_mpi')
         IMPORT :: c_ptr, c_int
         INTEGER(c_int), VALUE, INTENT(in)     :: argc
         TYPE(c_ptr), DIMENSION(*), INTENT(in) :: argv
-        TYPE(c_ptr), INTENT(out)              :: handle
+        TYPE(c_ptr), VALUE                    :: handle
         TYPE(c_ptr)                           :: lammps_open_no_mpi
       END FUNCTION lammps_open_no_mpi
 
@@ -85,28 +83,26 @@ MODULE LIBLAMMPS
       SUBROUTINE lammps_kokkos_finalize() BIND(C, name='lammps_kokkos_finalize')
       END SUBROUTINE lammps_kokkos_finalize
 
-      SUBROUTINE lammps_file(handle,filename) BIND(C, name='lammps_file')
+      SUBROUTINE lammps_file(handle, filename) BIND(C, name='lammps_file')
         IMPORT :: c_ptr
         TYPE(c_ptr), VALUE :: handle
         TYPE(c_ptr), VALUE :: filename
       END SUBROUTINE lammps_file
 
-      SUBROUTINE lammps_command(handle,cmd) BIND(C, name='lammps_command')
+      SUBROUTINE lammps_command(handle, cmd) BIND(C, name='lammps_command')
         IMPORT :: c_ptr
         TYPE(c_ptr), VALUE :: handle
         TYPE(c_ptr), VALUE :: cmd
       END SUBROUTINE lammps_command
 
-      SUBROUTINE lammps_commands_list(handle,ncmd,cmds) &
-          BIND(C, name='lammps_commands_list')
+      SUBROUTINE lammps_commands_list(handle, ncmd, cmds) BIND(C, name='lammps_commands_list')
         IMPORT :: c_ptr, c_int
         TYPE(c_ptr), VALUE :: handle
         INTEGER(c_int), VALUE, INTENT(in)     :: ncmd
         TYPE(c_ptr), DIMENSION(*), INTENT(in) :: cmds
       END SUBROUTINE lammps_commands_list
 
-      SUBROUTINE lammps_commands_string(handle,str) &
-          BIND(C, name='lammps_commands_string')
+      SUBROUTINE lammps_commands_string(handle, str) BIND(C, name='lammps_commands_string')
         IMPORT :: c_ptr
         TYPE(c_ptr), VALUE :: handle
         TYPE(c_ptr), VALUE :: str
@@ -137,24 +133,23 @@ MODULE LIBLAMMPS
   END INTERFACE
 
 CONTAINS
-
   ! Fortran wrappers and helper functions.
 
   ! Constructor for the LAMMPS class.
   ! Combined wrapper around lammps_open_fortran() and lammps_open_no_mpi()
-  TYPE(lammps) FUNCTION lmp_open(args,comm)
+  TYPE(lammps) FUNCTION lmp_open(args, comm)
     IMPLICIT NONE
-    INTEGER,INTENT(in), OPTIONAL :: comm
+    INTEGER, INTENT(in), OPTIONAL :: comm
     CHARACTER(len=*), INTENT(in), OPTIONAL :: args(:)
     TYPE(c_ptr), ALLOCATABLE     :: argv(:)
     TYPE(c_ptr)                  :: dummy=c_null_ptr
-    INTEGER :: i,argc
+    INTEGER(c_int)               :: i, c_comm, argc
 
     IF (PRESENT(args)) THEN
-        ! convert argument list to c style
+        ! convert fortran argument list to c style
         argc = SIZE(args)
         ALLOCATE(argv(argc))
-        DO i=1,argc
+        DO i=1, argc
            argv(i) = f2c_string(args(i))
         END DO
     ELSE
@@ -164,23 +159,24 @@ CONTAINS
     ENDIF
 
     IF (PRESENT(comm)) THEN
-        lmp_open%handle = lammps_open(argc,argv,comm)
+        c_comm = comm
+        lmp_open%handle = lammps_open(argc, argv, c_comm)
     ELSE
-        lmp_open%handle = lammps_open_no_mpi(argc,argv,dummy)
+        lmp_open%handle = lammps_open_no_mpi(argc, argv, dummy)
     END IF
 
     ! Clean up allocated memory
-    DO i=1,argc
+    DO i=1, argc
         CALL lammps_free(argv(i))
     END DO
     DEALLOCATE(argv)
   END FUNCTION lmp_open
 
   ! Combined Fortran wrapper around lammps_close() and lammps_mpi_finalize()
-  SUBROUTINE lmp_close(self,finalize)
+  SUBROUTINE lmp_close(self, finalize)
     IMPLICIT NONE
     CLASS(lammps) :: self
-    LOGICAL,INTENT(in),OPTIONAL :: finalize
+    LOGICAL, INTENT(in), OPTIONAL :: finalize
 
     CALL lammps_close(self%handle)
 
@@ -206,68 +202,69 @@ CONTAINS
     lmp_get_natoms = lammps_get_natoms(self%handle)
   END FUNCTION lmp_get_natoms
 
-  SUBROUTINE lmp_file(self,filename)
+  SUBROUTINE lmp_file(self, filename)
     IMPLICIT NONE
     CLASS(lammps) :: self
     CHARACTER(len=*) :: filename
     TYPE(c_ptr) :: str
 
     str = f2c_string(filename)
-    CALL lammps_file(self%handle,str)
+    CALL lammps_file(self%handle, str)
     CALL lammps_free(str)
   END SUBROUTINE lmp_file
 
   ! equivalent function to lammps_command()
-  SUBROUTINE lmp_command(self,cmd)
+  SUBROUTINE lmp_command(self, cmd)
     IMPLICIT NONE
     CLASS(lammps) :: self
     CHARACTER(len=*) :: cmd
     TYPE(c_ptr) :: str
 
     str = f2c_string(cmd)
-    CALL lammps_command(self%handle,str)
+    CALL lammps_command(self%handle, str)
     CALL lammps_free(str)
   END SUBROUTINE lmp_command
 
   ! equivalent function to lammps_commands_list()
-  SUBROUTINE lmp_commands_list(self,cmds)
+  SUBROUTINE lmp_commands_list(self, cmds)
     IMPLICIT NONE
     CLASS(lammps) :: self
     CHARACTER(len=*), INTENT(in), OPTIONAL :: cmds(:)
     TYPE(c_ptr), ALLOCATABLE     :: cmdv(:)
-    INTEGER :: i,ncmd
+    INTEGER :: i, ncmd
 
     ! convert command list to c style
     ncmd = SIZE(cmds)
     ALLOCATE(cmdv(ncmd))
-    DO i=1,ncmd
+    DO i=1, ncmd
         cmdv(i) = f2c_string(cmds(i))
     END DO
 
-    CALL lammps_commands_list(self%handle,ncmd,cmdv)
+    CALL lammps_commands_list(self%handle, ncmd, cmdv)
 
     ! Clean up allocated memory
-    DO i=1,ncmd
+    DO i=1, ncmd
         CALL lammps_free(cmdv(i))
     END DO
     DEALLOCATE(cmdv)
   END SUBROUTINE lmp_commands_list
 
   ! equivalent function to lammps_commands_string()
-  SUBROUTINE lmp_commands_string(self,str)
+  SUBROUTINE lmp_commands_string(self, str)
     IMPLICIT NONE
     CLASS(lammps) :: self
     CHARACTER(len=*) :: str
     TYPE(c_ptr) :: tmp
 
     tmp = f2c_string(str)
-    CALL lammps_commands_string(self%handle,tmp)
+    CALL lammps_commands_string(self%handle, tmp)
     CALL lammps_free(tmp)
   END SUBROUTINE lmp_commands_string
 
   ! ----------------------------------------------------------------------
   ! local helper functions
   ! copy fortran string to zero terminated c string
+  ! ----------------------------------------------------------------------
   FUNCTION f2c_string(f_string) RESULT(ptr)
     CHARACTER (len=*), INTENT(in)           :: f_string
     CHARACTER (len=1, kind=c_char), POINTER :: c_string(:)
@@ -276,8 +273,8 @@ CONTAINS
 
     n = LEN_TRIM(f_string)
     ptr = lammps_malloc(n+1)
-    CALL C_F_POINTER(ptr,c_string,[1])
-    DO i=1,n
+    CALL C_F_POINTER(ptr, c_string, [1])
+    DO i=1, n
         c_string(i) = f_string(i:i)
     END DO
     c_string(n+1) = c_null_char
diff --git a/src/library.cpp b/src/library.cpp
index cdc0a812c5..584504599e 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -234,7 +234,7 @@ fails a null pointer is returned.
 
 void *lammps_open_no_mpi(int argc, char **argv, void **ptr)
 {
-  return lammps_open(argc,argv,MPI_COMM_WORLD,ptr);
+  return lammps_open(argc, argv, MPI_COMM_WORLD, ptr);
 }
 
 /* ---------------------------------------------------------------------- */

From 5867f15c6b3fcf6e8c7f1d284a61ee2936db2765 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 6 Aug 2022 18:46:33 -0400
Subject: [PATCH 165/443] make more explicit

---
 fortran/lammps.f90 | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/fortran/lammps.f90 b/fortran/lammps.f90
index 349cfab611..144fd15652 100644
--- a/fortran/lammps.f90
+++ b/fortran/lammps.f90
@@ -65,7 +65,7 @@ MODULE LIBLAMMPS
         IMPORT :: c_ptr, c_int
         INTEGER(c_int), VALUE, INTENT(in)     :: argc
         TYPE(c_ptr), DIMENSION(*), INTENT(in) :: argv
-        TYPE(c_ptr), VALUE                    :: handle
+        TYPE(c_ptr), VALUE, INTENT(in)        :: handle
         TYPE(c_ptr)                           :: lammps_open_no_mpi
       END FUNCTION lammps_open_no_mpi
 
@@ -142,7 +142,6 @@ CONTAINS
     INTEGER, INTENT(in), OPTIONAL :: comm
     CHARACTER(len=*), INTENT(in), OPTIONAL :: args(:)
     TYPE(c_ptr), ALLOCATABLE     :: argv(:)
-    TYPE(c_ptr)                  :: dummy=c_null_ptr
     INTEGER(c_int)               :: i, c_comm, argc
 
     IF (PRESENT(args)) THEN
@@ -162,7 +161,7 @@ CONTAINS
         c_comm = comm
         lmp_open%handle = lammps_open(argc, argv, c_comm)
     ELSE
-        lmp_open%handle = lammps_open_no_mpi(argc, argv, dummy)
+        lmp_open%handle = lammps_open_no_mpi(argc, argv, c_null_ptr)
     END IF
 
     ! Clean up allocated memory

From 801d59a9ac6ab59ab1e4c10be093f3f12e9e2e86 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 6 Aug 2022 18:46:56 -0400
Subject: [PATCH 166/443] correct MPI detection for Fortran

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

diff --git a/unittest/fortran/CMakeLists.txt b/unittest/fortran/CMakeLists.txt
index 047dcf3207..fa3049b003 100644
--- a/unittest/fortran/CMakeLists.txt
+++ b/unittest/fortran/CMakeLists.txt
@@ -17,7 +17,7 @@ if(CMAKE_Fortran_COMPILER)
   get_filename_component(LAMMPS_FORTRAN_MODULE ${LAMMPS_SOURCE_DIR}/../fortran/lammps.f90 ABSOLUTE)
   if(BUILD_MPI)
     find_package(MPI REQUIRED)
-    if((NOT MPI_Fortran) OR (NOT MPI_Fortran_HAVE_F77_HEADER) OR (NOT MPI_Fortran_HAVE_F90_MODULE))
+    if((NOT MPI_Fortran_FOUND) OR (NOT MPI_Fortran_HAVE_F77_HEADER))
       message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no MPI support for Fortran")
       return()
     endif()

From a9aa462a60ac8e10c26f0e32932bbfa1190bd286 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 6 Aug 2022 18:47:31 -0400
Subject: [PATCH 167/443] use alternate way to incorporate the module via
 "include" in the source code

---
 unittest/fortran/CMakeLists.txt          | 3 ++-
 unittest/fortran/test_fortran_create.f90 | 2 ++
 2 files changed, 4 insertions(+), 1 deletion(-)

diff --git a/unittest/fortran/CMakeLists.txt b/unittest/fortran/CMakeLists.txt
index fa3049b003..1062766e43 100644
--- a/unittest/fortran/CMakeLists.txt
+++ b/unittest/fortran/CMakeLists.txt
@@ -29,7 +29,8 @@ if(CMAKE_Fortran_COMPILER)
   add_library(flammps STATIC ${LAMMPS_FORTRAN_MODULE})
 
   add_executable(test_fortran_create wrap_create.cpp test_fortran_create.f90)
-  target_link_libraries(test_fortran_create PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain)
+  target_link_libraries(test_fortran_create PRIVATE lammps MPI::MPI_Fortran GTest::GTestMain)
+  target_include_directories(test_fortran_create PRIVATE "${LAMMPS_SOURCE_DIR}/../fortran")
   add_test(NAME FortranOpen COMMAND test_fortran_create)
 
   add_executable(test_fortran_commands wrap_commands.cpp test_fortran_commands.f90)
diff --git a/unittest/fortran/test_fortran_create.f90 b/unittest/fortran/test_fortran_create.f90
index e1df7502cb..4d56fa9815 100644
--- a/unittest/fortran/test_fortran_create.f90
+++ b/unittest/fortran/test_fortran_create.f90
@@ -1,3 +1,5 @@
+include 'lammps.f90'
+
 MODULE keepcreate
   USE liblammps
   TYPE(LAMMPS) :: lmp

From f92e57ba9e2e0da3444577e95b675cd94303ec49 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 6 Aug 2022 19:58:44 -0400
Subject: [PATCH 168/443] Must always enable exception handler with MSVC and
 also with Intel classic on windows.

---
 cmake/CMakeLists.txt | 6 ++----
 1 file changed, 2 insertions(+), 4 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index d4dcdcff88..aaa0885072 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -135,13 +135,11 @@ set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL "Use compiler extensions")
 # ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
 # and prints lots of pointless warnings about "unsafe" functions
 if(MSVC)
-  if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
+  if((CMAKE_CXX_COMPILER_ID STREQUAL "MSVC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "Intel"))
     add_compile_options(/Zc:__cplusplus)
     add_compile_options(/wd4244)
     add_compile_options(/wd4267)
-    if(LAMMPS_EXCEPTIONS)
-      add_compile_options(/EHsc)
-    endif()
+    add_compile_options(/EHsc)
   endif()
   add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
 endif()

From b465d3c86fe8ea85bbcdc27f76c581bb8c44bbb5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 6 Aug 2022 19:59:37 -0400
Subject: [PATCH 169/443] silence compiler warnings about unused variables

---
 src/fix_store_peratom.h | 2 --
 src/neighbor.cpp        | 4 ++--
 src/npair_trim.cpp      | 4 ++--
 3 files changed, 4 insertions(+), 6 deletions(-)

diff --git a/src/fix_store_peratom.h b/src/fix_store_peratom.h
index 7e288a6c54..fcabae75b7 100644
--- a/src/fix_store_peratom.h
+++ b/src/fix_store_peratom.h
@@ -54,8 +54,6 @@ class FixStorePeratom : public Fix {
   int n2, n3;     // size of 3d dims of per-atom data struct
   int nvalues;    // number of per-atom values
   int nbytes;     // number of per-atom bytes
-
-  double *rbuf;    // restart buffer for GLOBAL vec/array/tensor
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 03e22f46c5..b6b095ddf4 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1354,7 +1354,7 @@ void Neighbor::morph_granular()
 
 void Neighbor::morph_halffull()
 {
-  int i,j,jj,jmin;
+  int i,j,jj;
   NeighRequest *irq,*jrq;
   double icut,jcut;
 
@@ -1438,7 +1438,7 @@ void Neighbor::morph_halffull()
 
 void Neighbor::morph_copy_trim()
 {
-  int i,j,jj,jmin,inewton,jnewton;
+  int i,j,jj,inewton,jnewton;
   NeighRequest *irq,*jrq;
   double icut,jcut;
 
diff --git a/src/npair_trim.cpp b/src/npair_trim.cpp
index 5d854b745e..01abeed636 100644
--- a/src/npair_trim.cpp
+++ b/src/npair_trim.cpp
@@ -33,7 +33,7 @@ void NPairTrim::build(NeighList *list)
 
   double cutsq_custom = cutoff_custom * cutoff_custom;
 
-  int i,j,ii,jj,n,jnum,joriginal;
+  int ii,jj,n,jnum,joriginal;
   int *neighptr,*jlist;
   double xtmp,ytmp,ztmp;
   double delx,dely,delz,rsq;
@@ -71,7 +71,7 @@ void NPairTrim::build(NeighList *list)
 
     for (jj = 0; jj < jnum; jj++) {
       joriginal = jlist[jj];
-      j = joriginal & NEIGHMASK;
+      const int j = joriginal & NEIGHMASK;
 
       delx = xtmp - x[j][0];
       dely = ytmp - x[j][1];

From 5b0a9cea99c9ba533458ba6f0527620703500a05 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 6 Aug 2022 20:43:04 -0400
Subject: [PATCH 170/443] use ISO_C_BINDING compatible return type

---
 unittest/fortran/test_fortran_create.f90 | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/unittest/fortran/test_fortran_create.f90 b/unittest/fortran/test_fortran_create.f90
index 4d56fa9815..73fc83aef4 100644
--- a/unittest/fortran/test_fortran_create.f90
+++ b/unittest/fortran/test_fortran_create.f90
@@ -77,10 +77,11 @@ SUBROUTINE f_lammps_close() BIND(C, name="f_lammps_close")
 END SUBROUTINE f_lammps_close
 
 FUNCTION f_lammps_get_comm() BIND(C, name="f_lammps_get_comm")
+  USE ISO_C_BINDING, ONLY: c_int
   USE liblammps
   USE keepcreate, ONLY: mycomm
   IMPLICIT NONE
-  INTEGER :: f_lammps_get_comm
+  INTEGER(c_int) :: f_lammps_get_comm
 
   f_lammps_get_comm = mycomm
 END FUNCTION f_lammps_get_comm

From 4ac74a41537470566f2526f6856eb8c5ce9fe8e7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 6 Aug 2022 21:44:03 -0400
Subject: [PATCH 171/443] add is_os() special function to the variable command

---
 doc/src/variable.rst                 | 16 +++++++++++++++-
 src/variable.cpp                     | 15 ++++++++++++++-
 unittest/commands/test_variables.cpp | 17 +++++++++++++++--
 3 files changed, 44 insertions(+), 4 deletions(-)

diff --git a/doc/src/variable.rst b/doc/src/variable.rst
index d5c05a205e..1224323e34 100644
--- a/doc/src/variable.rst
+++ b/doc/src/variable.rst
@@ -66,7 +66,7 @@ Syntax
                            bound(group,dir,region), gyration(group,region), ke(group,reigon),
                            angmom(group,dim,region), torque(group,dim,region),
                            inertia(group,dimdim,region), omega(group,dim,region)
-         special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), extract_setting(name)
+         special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name)
          feature functions = is_active(category,feature), is_available(category,feature), is_defined(category,id)
          atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]
          atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q
@@ -939,6 +939,20 @@ The is_file(name) function is a test whether *name* is a (readable) file
 and returns 1 in this case, otherwise it returns 0.  For that *name*
 is taken as a literal string and must not have any blanks in it.
 
+The is_os(name) function is a test whether *name* is part of the OS
+information that LAMMPS collects and provides in the
+:cpp:func:`platform::os_info() <LAMMPS_NS::platform::os_info>` function.
+The argument *name* is interpreted as a regular expression as documented
+for the :cpp:func:`utils::strmatch() <LAMMPS_NS::utils::strmatch>`
+function. This allows to adapt LAMMPS inputs to the OS it runs on:
+
+.. code-block:: LAMMPS
+
+   if $(is_os(^Windows)) then &
+     "shell copy ${input_dir}/some_file.txt ." &
+   else &
+     "shell cp ${input_dir}/some_file.txt ."
+
 The extract_setting(name) function enables access to basic settings for
 the LAMMPS executable and the running simulation via calling the
 :cpp:func:`lammps_extract_setting` library function.  For example, the
diff --git a/src/variable.cpp b/src/variable.cpp
index 168ccfa1cd..a564847b68 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -3942,7 +3942,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
       strcmp(word,"trap") != 0 && strcmp(word,"slope") != 0 && strcmp(word,"gmask") != 0 && strcmp(word,"rmask") != 0 &&
       strcmp(word,"grmask") != 0 && strcmp(word,"next") != 0 && strcmp(word,"is_active") != 0 &&
       strcmp(word,"is_defined") != 0 && strcmp(word,"is_available") != 0 && strcmp(word,"is_file") != 0 &&
-      strcmp(word,"extract_setting") != 0)
+      strcmp(word,"is_os") != 0 && strcmp(word,"extract_setting") != 0)
     return 0;
 
   // parse contents for comma-separated args
@@ -4340,6 +4340,19 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
       treestack[ntreestack++] = newtree;
     } else argstack[nargstack++] = value;
 
+  } else if (strcmp(word,"is_os") == 0) {
+    if (narg != 1) print_var_error(FLERR,"Invalid is_os() function in variable formula",ivar);
+    value = utils::strmatch(platform::os_info(), args[0]) ? 1.0 : 0.0;
+
+    // save value in tree or on argstack
+
+    if (tree) {
+      auto newtree = new Tree();
+      newtree->type = VALUE;
+      newtree->value = value;
+      treestack[ntreestack++] = newtree;
+    } else argstack[nargstack++] = value;
+
   } else if (strcmp(word,"extract_setting") == 0) {
     if (narg != 1) print_var_error(FLERR,"Invalid extract_setting() function in variable formula",ivar);
 
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index 29b985927d..cf124eeafd 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -144,12 +144,14 @@ TEST_F(VariableTest, CreateDelete)
     command("variable ten3   uloop     4 pad");
     command("variable dummy  index     0");
     command("variable file   equal     is_file(MYFILE)");
+    command("variable iswin  equal     is_os(^Windows)");
+    command("variable islin  equal     is_os(^Linux)");
     END_HIDE_OUTPUT();
-    ASSERT_EQ(variable->nvar, 18);
+    ASSERT_EQ(variable->nvar, 20);
     BEGIN_HIDE_OUTPUT();
     command("variable dummy  delete");
     END_HIDE_OUTPUT();
-    ASSERT_EQ(variable->nvar, 17);
+    ASSERT_EQ(variable->nvar, 19);
     ASSERT_THAT(variable->retrieve("three"), StrEq("three"));
     variable->set_string("three", "four");
     ASSERT_THAT(variable->retrieve("three"), StrEq("four"));
@@ -168,6 +170,17 @@ TEST_F(VariableTest, CreateDelete)
     platform::unlink("MYFILE");
     ASSERT_THAT(variable->retrieve("file"), StrEq("0"));
 
+#if defined(_WIN32)
+    ASSERT_THAT(variable->retrieve("iswin"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("islin"), StrEq("0"));
+#elif defined(__linux__)
+    ASSERT_THAT(variable->retrieve("iswin"), StrEq("0"));
+    ASSERT_THAT(variable->retrieve("islin"), StrEq("1"));
+#else
+    ASSERT_THAT(variable->retrieve("iswin"), StrEq("0"));
+    ASSERT_THAT(variable->retrieve("islin"), StrEq("0"));
+#endif
+
     BEGIN_HIDE_OUTPUT();
     command("variable seven delete");
     command("variable seven getenv TEST_VARIABLE");

From e6b47b0b4dd152488abae90862faf1d8993dd967 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 6 Aug 2022 21:44:49 -0400
Subject: [PATCH 172/443] make test input platform independent with is_os()
 variable function

---
 unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml  | 3 ++-
 unittest/force-styles/tests/atomic-pair-threebody_table.yaml | 5 +++--
 2 files changed, 5 insertions(+), 3 deletions(-)

diff --git a/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml b/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
index 7229a3cd26..48075274fe 100644
--- a/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
+++ b/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
@@ -10,7 +10,8 @@ pre_commands: ! |
   variable units index real
   variable newton_pair delete
   variable newton_pair index on
-  shell cp ${input_dir}/table_CG_CG_CG.txt .
+  if $(is_os(^Windows)) then "variable copycmd string copy" else "variable copycmd string cp"
+  shell ${copycmd} ${input_dir}/table_CG_CG_CG.txt .
 post_commands: ! ""
 input_file: in.metal
 pair_style: hybrid/overlay table linear 1200 sw/angle/table
diff --git a/unittest/force-styles/tests/atomic-pair-threebody_table.yaml b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
index bb3c8c1c1b..5b0c0b5aab 100644
--- a/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
+++ b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
@@ -10,8 +10,9 @@ pre_commands: ! |
   variable units index real
   variable newton_pair delete
   variable newton_pair index on
-  shell cp ${input_dir}/1-1-1.table .
-  shell cp ${input_dir}/1-1-2.table .
+  if $(is_os(^Windows)) then "variable copycmd string copy" else "variable copycmd string cp"
+  shell ${copycmd} ${input_dir}/1-1-1.table .
+  shell ${copycmd} ${input_dir}/1-1-2.table .
 post_commands: ! ""
 input_file: in.metal
 pair_style: hybrid/overlay table linear 1200 threebody/table

From 0f68aa80fe09290c279bdd34efb9018ca28a6728 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 6 Aug 2022 21:44:56 -0400
Subject: [PATCH 173/443] fix typo

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

diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index 5b309f9f53..1da162a3c1 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -158,7 +158,7 @@ AMOEBA package
 **Contents:**
 
 Implementation of the AMOEBA and HIPPO polarized force fields
-orginally developed by Jay Ponder's group at the U Washington at St
+originally developed by Jay Ponder's group at the U Washington at St
 Louis.  The LAMMPS implementation is based on Fortran 90 code
 provided by the Ponder group in their
 `Tinker MD software <https://dasher.wustl.edu/tinker/>`_.

From 42594bbbb7ddacfc171226ac72888be76467c474 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 6 Aug 2022 22:46:52 -0400
Subject: [PATCH 174/443] Convert path to test inputs folder to native syntax
 on windows to make tests with file copying portable.

---
 unittest/force-styles/CMakeLists.txt                        | 6 +++++-
 unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml | 3 +--
 .../force-styles/tests/atomic-pair-threebody_table.yaml     | 5 ++---
 3 files changed, 8 insertions(+), 6 deletions(-)

diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt
index 85546c1510..d2345ceaa7 100644
--- a/unittest/force-styles/CMakeLists.txt
+++ b/unittest/force-styles/CMakeLists.txt
@@ -36,7 +36,11 @@ if(Python_EXECUTABLE)
     COMMENT "Check completeness of force style tests")
 endif()
 
-set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
+if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
+  string(REPLACE "/" "\\\\" TEST_INPUT_FOLDER "${CMAKE_CURRENT_SOURCE_DIR}/tests")
+else()
+  set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
+endif()
 add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp)
 if(YAML_FOUND)
   target_compile_definitions(style_tests PRIVATE TEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
diff --git a/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml b/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
index 48075274fe..0f8ca18eec 100644
--- a/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
+++ b/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
@@ -10,8 +10,7 @@ pre_commands: ! |
   variable units index real
   variable newton_pair delete
   variable newton_pair index on
-  if $(is_os(^Windows)) then "variable copycmd string copy" else "variable copycmd string cp"
-  shell ${copycmd} ${input_dir}/table_CG_CG_CG.txt .
+  if $(is_os(^Windows)) then "shell copy ${input_dir}\table_CG_CG_CG.txt ." else "shell cp ${input_dir}/table_CG_CG_CG.txt ."
 post_commands: ! ""
 input_file: in.metal
 pair_style: hybrid/overlay table linear 1200 sw/angle/table
diff --git a/unittest/force-styles/tests/atomic-pair-threebody_table.yaml b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
index 5b0c0b5aab..cf3566490e 100644
--- a/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
+++ b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
@@ -10,9 +10,8 @@ pre_commands: ! |
   variable units index real
   variable newton_pair delete
   variable newton_pair index on
-  if $(is_os(^Windows)) then "variable copycmd string copy" else "variable copycmd string cp"
-  shell ${copycmd} ${input_dir}/1-1-1.table .
-  shell ${copycmd} ${input_dir}/1-1-2.table .
+  if $(is_os(^Windows)) then "shell copy ${input_dir}\1-1-1.table ." else "shell cp ${input_dir}/1-1-1.table ."
+  if $(is_os(^Windows)) then "shell copy ${input_dir}\1-1-2.table ." else "shell cp ${input_dir}/1-1-2.table ."
 post_commands: ! ""
 input_file: in.metal
 pair_style: hybrid/overlay table linear 1200 threebody/table

From 3ca8df388d29940740c16e628646b4f5b23cea4b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 6 Aug 2022 23:01:35 -0400
Subject: [PATCH 175/443] fix a couple of typos

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

diff --git a/doc/src/variable.rst b/doc/src/variable.rst
index 1224323e34..3986624c3b 100644
--- a/doc/src/variable.rst
+++ b/doc/src/variable.rst
@@ -949,7 +949,7 @@ function. This allows to adapt LAMMPS inputs to the OS it runs on:
 .. code-block:: LAMMPS
 
    if $(is_os(^Windows)) then &
-     "shell copy ${input_dir}/some_file.txt ." &
+     "shell copy ${input_dir}\some_file.txt ." &
    else &
      "shell cp ${input_dir}/some_file.txt ."
 
@@ -1016,7 +1016,7 @@ step
 
 .. code-block:: LAMMPS
 
-   timestep $(2.0*(1.0+2.0*is_active(pair,respa))
+   timestep $(2.0*(1.0+2.0*is_active(pair,respa)))
    if $(is_active(pair,respa)) then "run_style respa 4 3 2 2  improper 1 inner 2 5.5 7.0 outer 3 kspace 4" else "run_style respa 3 3 2  improper 1 pair 2 kspace 3"
 
 The *is_available(category,name)* function allows to query whether

From baf3e614fb718b3de43ecbe63029c35336a655fd Mon Sep 17 00:00:00 2001
From: Vsevak <thevsevak@gmail.com>
Date: Sun, 7 Aug 2022 22:26:11 +0300
Subject: [PATCH 176/443] Add comments for tip4p GPU kernels

---
 lib/gpu/lal_lj_tip4p_long.cu | 80 +++++++++++++++++++++++++++---------
 1 file changed, 61 insertions(+), 19 deletions(-)

diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu
index e6c0022ca0..07a7ae7913 100644
--- a/lib/gpu/lal_lj_tip4p_long.cu
+++ b/lib/gpu/lal_lj_tip4p_long.cu
@@ -57,16 +57,26 @@ _texture( q_tex,int2);
 #define q_tex q_
 #endif
 
+/* ----------------------------------------------------------------------
+   GPU analogue of Atom::map inline method,
+   but now limited to map_array mapping style. 
+   Map global ID to local index of atom.
+---------------------------------------------------------------------- */
 ucl_inline int atom_mapping(const __global int *map, tagint glob) {
   return map[glob];
 }
 
+/* ----------------------------------------------------------------------
+   GPU version of Domain::closest_image(int, int) method.
+   Return local index of atom J or any of its images that is closest to atom I
+   if J is not a valid index like -1, just return it.
+---------------------------------------------------------------------- */
 ucl_inline int closest_image(int i, int j, const __global int* sametag,
                              const __global numtyp4 *restrict x_)
 {
   if (j < 0) return j;
 
-  numtyp4 xi; fetch4(xi,i,pos_tex); // = x[i];
+  numtyp4 xi; fetch4(xi,i,pos_tex);
   numtyp4 xj; fetch4(xj,j,pos_tex);
 
   int closest = j;
@@ -92,6 +102,10 @@ ucl_inline int closest_image(int i, int j, const __global int* sametag,
   return closest;
 }
 
+/* ----------------------------------------------------------------------
+   For molecule that consists of atoms O, H1 and H2 compute position
+   of virtual charge site xM (return parameter)
+---------------------------------------------------------------------- */
 ucl_inline void compute_newsite(int iO, int  iH1, int  iH2,
     __global numtyp4 *xM, numtyp q,
     numtyp alpha, const __global numtyp4 *restrict x_) {
@@ -118,23 +132,34 @@ ucl_inline void compute_newsite(int iO, int  iH1, int  iH2,
   *xM = M;
 }
 
-__kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_,
+/* ----------------------------------------------------------------------
+   Compute resulting forces (ans), energies and virial (engv).
+   An additional term is calculated based on the previously 
+   calculated values on the virlual sites (ansO), 
+   which should be distributed over the real atoms. 
+   For some hydrogens, the corresponding oxygens are
+   not local atoms and the ansO value is not calculated.
+   The required increase is calculated directly in the main function.
+---------------------------------------------------------------------- */
+__kernel void k_lj_tip4p_long_distrib(
+    const __global numtyp4 *restrict x_,
     __global acctyp4 *restrict ans,
     __global acctyp *restrict engv,
     const int eflag, const int vflag, const int inum,
     const int nbor_pitch, const int t_per_atom,
-    __global int *restrict hneigh,
-    __global numtyp4 *restrict m,
+    const __global int *restrict hneigh,
+    const __global numtyp4 *restrict m,
     const int typeO, const int typeH,
     const numtyp alpha,
-    const __global numtyp *restrict q_, const __global acctyp4 *restrict ansO) {
+    const __global numtyp *restrict q_, 
+    const __global acctyp4 *restrict ansO) {
 
   int i = BLOCK_ID_X*(BLOCK_SIZE_X)+THREAD_ID_X;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
 
   if (i<inum) {
-    numtyp4 ix; fetch4(ix,i,pos_tex);// = x_[i];
+    numtyp4 ix; fetch4(ix,i,pos_tex);
     int itype = ix.w;
     acctyp4 fM, vM;
     acctyp eM;
@@ -191,21 +216,28 @@ __kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_,
   } // if ii
 }
 
-__kernel void k_lj_tip4p_reneigh(const __global numtyp4 *restrict x_,
-    const __global int * dev_nbor,
-    const __global int * dev_packed,
+/* ----------------------------------------------------------------------
+   Rebuild hneigh after the neighbor build.
+   hneight stores local IDs of H1 and H2 for each local and ghost O
+   and local ID of O for each local H. 
+---------------------------------------------------------------------- */
+__kernel void k_lj_tip4p_reneigh(
+    const __global numtyp4 *restrict x_,
+    const __global int *dev_nbor,
+    const __global int *dev_packed,
     const int nall, const int inum,
     const int nbor_pitch, const int t_per_atom,
     __global int *restrict hneigh,
     __global numtyp4 *restrict m,
     const int typeO, const int typeH,
-    const __global tagint *restrict tag, const __global int *restrict map,
+    const __global tagint *restrict tag, 
+    const __global int *restrict map,
     const __global int *restrict sametag) {
 
   int i = BLOCK_ID_X*(BLOCK_SIZE_X)+THREAD_ID_X;
 
   if (i<nall) {
-    numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    numtyp4 ix; fetch4(ix,i,pos_tex);
 
     int iH1, iH2, iO;
     int itype = ix.w;
@@ -232,16 +264,18 @@ __kernel void k_lj_tip4p_reneigh(const __global numtyp4 *restrict x_,
         if ((int)iIx.w == typeH) {
           iO = atom_mapping(map,tag[i] - 2);
           iO  = closest_image(i, iO, sametag, x_);
-	}
-	hneigh[i*4+0] = iO;
-        hneigh[i*4+1] += -1;
+        }
+        hneigh[i*4+0] = iO;
+        hneigh[i*4+1] = -1;
         hneigh[i*4+2] = -1;
       }
     }
   }
 }
 
-
+/* ----------------------------------------------------------------------
+   On each timestep update virual charge coordinates (m output parameter).
+---------------------------------------------------------------------- */
 __kernel void k_lj_tip4p_newsite(const __global numtyp4 *restrict x_,
     const __global int * dev_nbor,
     const __global int * dev_packed,
@@ -268,13 +302,22 @@ __kernel void k_lj_tip4p_newsite(const __global numtyp4 *restrict x_,
       } else {
         m[iO] = ix;
         m[iO].w = qO;
-	hneigh[i*4] = iO;
-	hneigh[i*4+1] = iO;
+        hneigh[i*4] = iO;
+        hneigh[i*4+1] = iO;
       }
     }
   }
 }
 
+
+/* ----------------------------------------------------------------------
+   Compute initial value of force, energy and virial for each local particle.
+   The values calculated on oxygens use the virtual charge position (m) and
+   they are stored in a separate  array (ansO) for further distribution 
+   in a separate kernel. For some hydrogens located on the boundary
+   of the local region, oxygens are non-local and the contribution 
+   of oxygen is calculated separately in this kernel for them .
+---------------------------------------------------------------------- */
 __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
     const __global numtyp4 *restrict lj1,
     const __global numtyp4 *restrict lj3,
@@ -333,8 +376,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
       iH1 = hneigh[i*4  ];
       iH2 = hneigh[i*4+1];
       x1 = m[iO];
-    }
-    if (itype == typeH) {
+    } else if (itype == typeH) {
       iO  = hneigh[i *4  ];
       iH1 = hneigh[iO*4  ];
       iH2 = hneigh[iO*4+1];

From 2d3504ff0f006793e4ac0bbc80b0193b7a612b00 Mon Sep 17 00:00:00 2001
From: chemshift <dsema@mit.edu>
Date: Sun, 7 Aug 2022 22:54:59 -0600
Subject: [PATCH 177/443] Locate correct dynamics library directories in
 Anaconda Environments

---
 python/lammps/mliap/__init__.py | 24 +++++++++++++++++++++---
 1 file changed, 21 insertions(+), 3 deletions(-)

diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py
index 57fe97d803..321594ad6d 100644
--- a/python/lammps/mliap/__init__.py
+++ b/python/lammps/mliap/__init__.py
@@ -4,17 +4,35 @@
 # try to improperly start up a new interpreter.
 import sysconfig
 import ctypes
-library = sysconfig.get_config_vars('INSTSONAME')[0]
+import platform
+
+library_dir = sysconfig.get_config_vars('LIBDIR')[0]
+library_name = sysconfig.get_config_vars('LIBRARY')[0]
+library = library_dir + "/" + library_name
+
+OS_name = platform.system()
+
+if OS_name == "Linux":
+    SHLIB_SUFFIX = '.so'
+elif OS_name == "Darwin":
+    SHLIB_SUFFIX = '.dylib'
+elif OS_name == "Windows":
+    SHLIB_SUFFIX = '.dll'
+else:
+    SHLIB_SUFFIX = sysconfig.get_config_vars('SHLIB_SUFFIX')
+
 try:
     pylib = ctypes.CDLL(library)
 except OSError as e:
-    if pylib.endswith(".a"):
-        pylib.strip(".a") + ".so"
+    if library.endswith(".a"):
+        library = library.strip(".a") + ".so"
         pylib = ctypes.CDLL(library)
     else:
         raise e
+
 if not pylib.Py_IsInitialized():
     raise RuntimeError("This interpreter is not compatible with python-based mliap for LAMMPS.")
+
 del sysconfig, ctypes, library, pylib
 
 from .loader import load_model, activate_mliappy

From 2227de32314dc762dc19ec80731ca6d5d0efc0e8 Mon Sep 17 00:00:00 2001
From: chemshift <dsema@mit.edu>
Date: Sun, 7 Aug 2022 23:00:35 -0600
Subject: [PATCH 178/443] Update __init__.py

---
 python/lammps/mliap/__init__.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py
index 321594ad6d..bc7dd1d6a2 100644
--- a/python/lammps/mliap/__init__.py
+++ b/python/lammps/mliap/__init__.py
@@ -25,7 +25,7 @@ try:
     pylib = ctypes.CDLL(library)
 except OSError as e:
     if library.endswith(".a"):
-        library = library.strip(".a") + ".so"
+        library = library.strip(".a") + SHLIB_SUFFIX
         pylib = ctypes.CDLL(library)
     else:
         raise e

From 953d2c738b6fffafdbaa81b962a1d97e4079b44f Mon Sep 17 00:00:00 2001
From: chemshift <dsema@mit.edu>
Date: Mon, 8 Aug 2022 11:45:43 -0600
Subject: [PATCH 179/443] Update __init__.py

---
 python/lammps/mliap/__init__.py | 19 +++++++------------
 1 file changed, 7 insertions(+), 12 deletions(-)

diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py
index bc7dd1d6a2..a9ff2c6a70 100644
--- a/python/lammps/mliap/__init__.py
+++ b/python/lammps/mliap/__init__.py
@@ -6,29 +6,24 @@ import sysconfig
 import ctypes
 import platform
 
-library_dir = sysconfig.get_config_vars('LIBDIR')[0]
-library_name = sysconfig.get_config_vars('LIBRARY')[0]
-library = library_dir + "/" + library_name
-
+library_dir = sysconfig.get_config_vars('prefix')[0]
+py_ver = sysconfig.get_config_vars('VERSION')[0]
 OS_name = platform.system()
 
 if OS_name == "Linux":
     SHLIB_SUFFIX = '.so'
+    library = library_dir + '/lib/' + 'libpython' + py_ver + SHLIB_SUFFIX
 elif OS_name == "Darwin":
     SHLIB_SUFFIX = '.dylib'
+    library = library_dir + '/lib/' + 'libpython' + py_ver + SHLIB_SUFFIX
 elif OS_name == "Windows":
     SHLIB_SUFFIX = '.dll'
-else:
-    SHLIB_SUFFIX = sysconfig.get_config_vars('SHLIB_SUFFIX')
+    library = library_dir + '\\' + 'python' + py_ver + SHLIB_SUFFIX
 
 try:
     pylib = ctypes.CDLL(library)
-except OSError as e:
-    if library.endswith(".a"):
-        library = library.strip(".a") + SHLIB_SUFFIX
-        pylib = ctypes.CDLL(library)
-    else:
-        raise e
+except:
+    OSError
 
 if not pylib.Py_IsInitialized():
     raise RuntimeError("This interpreter is not compatible with python-based mliap for LAMMPS.")

From fd2ab2a8b9c42c6226f181fd29bf44261e7a0621 Mon Sep 17 00:00:00 2001
From: chemshift <dsema@mit.edu>
Date: Mon, 8 Aug 2022 12:08:46 -0600
Subject: [PATCH 180/443] Update __init__.py

---
 python/lammps/mliap/__init__.py | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py
index a9ff2c6a70..02d876bf9d 100644
--- a/python/lammps/mliap/__init__.py
+++ b/python/lammps/mliap/__init__.py
@@ -6,19 +6,18 @@ import sysconfig
 import ctypes
 import platform
 
-library_dir = sysconfig.get_config_vars('prefix')[0]
 py_ver = sysconfig.get_config_vars('VERSION')[0]
 OS_name = platform.system()
 
 if OS_name == "Linux":
     SHLIB_SUFFIX = '.so'
-    library = library_dir + '/lib/' + 'libpython' + py_ver + SHLIB_SUFFIX
+    library = 'libpython' + py_ver + SHLIB_SUFFIX
 elif OS_name == "Darwin":
     SHLIB_SUFFIX = '.dylib'
-    library = library_dir + '/lib/' + 'libpython' + py_ver + SHLIB_SUFFIX
+    library = 'libpython' + py_ver + SHLIB_SUFFIX
 elif OS_name == "Windows":
     SHLIB_SUFFIX = '.dll'
-    library = library_dir + '\\' + 'python' + py_ver + SHLIB_SUFFIX
+    library = 'python' + py_ver + SHLIB_SUFFIX
 
 try:
     pylib = ctypes.CDLL(library)

From 92dc854ed48c555b1fc7d382a2ca7acf3c795b66 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 8 Aug 2022 15:27:52 -0400
Subject: [PATCH 181/443] workaround for IBM's XLClang compiler

---
 src/fmt/format.h | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/fmt/format.h b/src/fmt/format.h
index 0bd2fdb182..2a43b3d366 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -389,7 +389,8 @@ class uint128_fallback {
       hi_ += (lo_ < n ? 1 : 0);
       return *this;
     }
-#if FMT_HAS_BUILTIN(__builtin_addcll)
+// LAMMPS customization: XLCClang does not support __builtin_addcll()
+#if FMT_HAS_BUILTIN(__builtin_addcll) && !(defined(__xlc__) && defined(__clang__))
     unsigned long long carry;
     lo_ = __builtin_addcll(lo_, n, 0, &carry);
     hi_ += carry;

From f7b0cb3bd4006b9536b2022838a42465ba260976 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 8 Aug 2022 15:31:45 -0400
Subject: [PATCH 182/443] AMOEBA induce bugfixes

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

diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index c1c2cb1d51..7434c57e27 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -369,7 +369,8 @@ void PairAmoeba::induce()
       eps = DEBYE * sqrt(eps/atom->natoms);
 
       if (eps < poleps) done = true;
-      if (eps > epsold) done = true;
+      // also commented out in induce.f of Tinker
+      // if (eps > epsold) done = true;
       if (iter >= politer) done = true;
 
       //  apply a "peek" iteration to the mutual induced dipoles
@@ -390,7 +391,7 @@ void PairAmoeba::induce()
     // terminate the calculation if dipoles failed to converge
     // NOTE: could make this an error
 
-    if (iter >= maxiter || eps > epsold)
+    if (iter >= politer || eps > epsold)
       if (comm->me == 0)
         error->warning(FLERR,"AMOEBA induced dipoles did not converge");
   }

From 7e0cad7d9e602b6b223b02e1b5ad0954ec3d84db Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 8 Aug 2022 15:40:19 -0400
Subject: [PATCH 183/443] import fix from upstream

---
 src/fmt/format.h | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/fmt/format.h b/src/fmt/format.h
index 2a43b3d366..5483e00676 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -389,12 +389,11 @@ class uint128_fallback {
       hi_ += (lo_ < n ? 1 : 0);
       return *this;
     }
-// LAMMPS customization: XLCClang does not support __builtin_addcll()
-#if FMT_HAS_BUILTIN(__builtin_addcll) && !(defined(__xlc__) && defined(__clang__))
+#if FMT_HAS_BUILTIN(__builtin_addcll) && !defined(__ibmxl__)
     unsigned long long carry;
     lo_ = __builtin_addcll(lo_, n, 0, &carry);
     hi_ += carry;
-#elif FMT_HAS_BUILTIN(__builtin_ia32_addcarryx_u64)
+#elif FMT_HAS_BUILTIN(__builtin_ia32_addcarryx_u64) && !defined(__ibmxl__)
     unsigned long long result;
     auto carry = __builtin_ia32_addcarryx_u64(0, lo_, n, &result);
     lo_ = result;

From 899fa8166a6d871068f4afaa9887fcd455c3aa7f Mon Sep 17 00:00:00 2001
From: Fernando Posada <efposadac@gmail.com>
Date: Mon, 8 Aug 2022 17:31:42 -0400
Subject: [PATCH 184/443] Initial modifications LAMMPS code clinic 2022

---
 src/fix_nh.cpp | 38 +++++++++++++++++++-------------------
 1 file changed, 19 insertions(+), 19 deletions(-)

diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index cb0408a50c..d62b13d858 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -658,19 +658,19 @@ void FixNH::init()
 
   // set temperature and pressure ptrs
 
-  int icompute = modify->find_compute(id_temp);
-  if (icompute < 0)
-    error->all(FLERR,"Temperature ID for fix nvt/npt does not exist");
-  temperature = modify->compute[icompute];
+  auto icompute = modify->get_compute_by_id(id_temp);
+  if (!icompute)
+    error->all(FLERR,"Temperature ID {} for fix nvt/npt does not exist", id_temp);
+  temperature = icompute;
 
   if (temperature->tempbias) which = BIAS;
   else which = NOBIAS;
 
   if (pstat_flag) {
-    icompute = modify->find_compute(id_press);
-    if (icompute < 0)
-      error->all(FLERR,"Pressure ID for fix npt/nph does not exist");
-    pressure = modify->compute[icompute];
+    icompute = modify->get_compute_by_id(id_press);
+    if (!icompute)
+      error->all(FLERR,"Pressure ID {} for fix npt/nph does not exist", id_press);
+    pressure = icompute;
   }
 
   // set timesteps and frequencies
@@ -1411,10 +1411,10 @@ int FixNH::modify_param(int narg, char **arg)
     delete [] id_temp;
     id_temp = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(arg[1]);
-    if (icompute < 0)
-      error->all(FLERR,"Could not find fix_modify temperature ID");
-    temperature = modify->compute[icompute];
+    auto icompute = modify->get_compute_by_id(arg[1]);
+    if (!icompute)
+      error->all(FLERR,"Could not find fix_modify temperature ID {}", arg[1]);
+    temperature = icompute;
 
     if (temperature->tempflag == 0)
       error->all(FLERR,
@@ -1425,10 +1425,10 @@ int FixNH::modify_param(int narg, char **arg)
     // reset id_temp of pressure to new temperature ID
 
     if (pstat_flag) {
-      icompute = modify->find_compute(id_press);
-      if (icompute < 0)
-        error->all(FLERR,"Pressure ID for fix modify does not exist");
-      modify->compute[icompute]->reset_extra_compute_fix(id_temp);
+      icompute = modify->get_compute_by_id(id_press);
+      if (!icompute)
+        error->all(FLERR,"Pressure ID {} for fix modify does not exist", id_press);
+      icompute->reset_extra_compute_fix(id_temp);
     }
 
     return 2;
@@ -1443,9 +1443,9 @@ int FixNH::modify_param(int narg, char **arg)
     delete [] id_press;
     id_press = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(arg[1]);
-    if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
-    pressure = modify->compute[icompute];
+    auto icompute = modify->get_compute_by_id(arg[1]);
+    if (!icompute) error->all(FLERR,"Could not find fix_modify pressure ID {}", arg[1]);
+    pressure = icompute;
 
     if (pressure->pressflag == 0)
       error->all(FLERR,"Fix_modify pressure ID does not compute pressure");

From d0ac9426e5dcea5155b1b1363c8f80b4513cf51d Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 9 Aug 2022 14:08:55 +0200
Subject: [PATCH 185/443] added proper neighbor list cutoff support and
 segment-segment flag to pair_styles

---
 src/MESONT/pair_mesocnt.cpp         | 22 ++++++++++++++++++----
 src/MESONT/pair_mesocnt.h           |  4 +++-
 src/MESONT/pair_mesocnt_viscous.cpp |  7 ++++++-
 3 files changed, 27 insertions(+), 6 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 792f744339..54d82f951e 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -175,9 +175,11 @@ void PairMesoCNT::compute(int eflag, int vflag)
         }
       }
 
-      if (buckled || j == selfid[i] || endflag == 3) {
+      if (segment_flag || buckled || j == selfid[i] || endflag == 3) {
         for (k = 0; k < clen - 1; k++) {
 
+          // segment-segment interaction
+
           // exclude SELF_CUTOFF neighbors in self-chain
 
           if (j == selfid[i]) {
@@ -354,6 +356,9 @@ void PairMesoCNT::compute(int eflag, int vflag)
         }
       }
       else {
+
+        // segment-chain interaction
+
         // assign end position
 
         if (endflag == 1) {
@@ -674,9 +679,18 @@ void PairMesoCNT::allocate()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairMesoCNT::settings(int narg, char ** /* arg */)
+void PairMesoCNT::settings(int narg, char **arg)
 {
-  if (narg != 0) error->all(FLERR, "Illegal pair_style command");
+  if (narg != 2) error->all(FLERR, "Illegal pair_style command");
+  
+  if (strcmp(arg[0], "segment") == 0)
+    segment_flag = true;
+  else if (strcmp(arg[0], "chain") == 0)
+    segment_flag = false;
+  else
+    error->all(FLERR, "Unknown first argument in pair_style mesocnt command, must be 'chain' or 'segment'");
+
+  neigh_cutoff = utils::numeric(FLERR, arg[1], false, lmp);
 }
 
 /* ----------------------------------------------------------------------
@@ -770,7 +784,7 @@ void PairMesoCNT::init_style()
 
 double PairMesoCNT::init_one(int /* i */, int /* j */)
 {
-  return cutoff;
+  return neigh_cutoff;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index e4e182283d..2631da381d 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -42,9 +42,11 @@ class PairMesoCNT : public Pair {
   int **reduced_neighlist, **nchainlist, **endlist, **selfpos;
   int ***chainlist;
 
+  bool segment_flag;
+
   double ang, ang_inv, eunit, funit;
   double delta1, delta2;
-  double r, rsq, d, rc, rcsq, rc0, cutoff, cutoffsq;
+  double r, rsq, d, rc, rcsq, rc0, cutoff, cutoffsq, neigh_cutoff;
   double r_ang, rsq_ang, d_ang, rc_ang, rcsq_ang, cutoff_ang, cutoffsq_ang;
   double sig, sig_ang, comega, ctheta;
   double hstart_uinf, hstart_gamma, hstart_phi, psistart_phi, hstart_usemi, xistart_usemi;
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 2f7b753a7e..6da412d870 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -122,7 +122,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
         }
       }
 
-      if (buckled || j == selfid[i] || endflag == 3) {
+      if (segment_flag || buckled || j == selfid[i] || endflag == 3) {
 
         zero3(vp1);
         zero3(vp2);
@@ -130,6 +130,8 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
         for (k = 0; k < clen - 1; k++) {
           
+          // segment-segment interaction
+    
           // exclude SELF_CUTOFF neighbors in self-chain
 
           if (j == selfid[i]) {
@@ -365,6 +367,9 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
         }
       }
       else {
+
+        // segment-chain interaction
+
         // assign end position
 
         endflag = end[j];

From d5170a1703dfa7b664034a738d8d9863fc445ac1 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Tue, 9 Aug 2022 17:35:22 +0000
Subject: [PATCH 186/443] one more env var for local rank

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

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index cc53ff72e6..10e64f0bd6 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -160,6 +160,12 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
         if (device >= skip_gpu) device++;
         set_flag = 1;
       }
+      if ((str = getenv("PMI_LOCAL_RANK"))) {
+        int local_rank = atoi(str);
+        device = local_rank % ngpus;
+        if (device >= skip_gpu) device++;
+        set_flag = 1;
+      }
 
       if (ngpus > 1 && !set_flag)
         error->all(FLERR,"Could not determine local MPI rank for multiple "

From 6873ebb17a9371f215bf75da47e60ceca68aea3d Mon Sep 17 00:00:00 2001
From: Fernando Posada <efposadac@gmail.com>
Date: Tue, 9 Aug 2022 14:01:49 -0400
Subject: [PATCH 187/443] LAMMPS code clinic 2022 project 2: Replacing
 find_compute with get_compute_by_id where possible.

---
 src/compute_angmom_chunk.cpp      |  7 ++-----
 src/compute_chunk_spread_atom.cpp | 28 +++++++++++++---------------
 src/fix_nh.cpp                    | 22 +++++++++-------------
 3 files changed, 24 insertions(+), 33 deletions(-)

diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp
index 226e0cd646..a44e577de0 100644
--- a/src/compute_angmom_chunk.cpp
+++ b/src/compute_angmom_chunk.cpp
@@ -185,11 +185,8 @@ void ComputeAngmomChunk::lock_enable()
 
 void ComputeAngmomChunk::lock_disable()
 {
-  int icompute = modify->find_compute(idchunk);
-  if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
-    cchunk->lockcount--;
-  }
+  cchunk =  dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if(cchunk) cchunk->lockcount--;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp
index 3781e83aa7..a68174e058 100644
--- a/src/compute_chunk_spread_atom.cpp
+++ b/src/compute_chunk_spread_atom.cpp
@@ -89,21 +89,21 @@ ComputeChunkSpreadAtom(LAMMPS *lmp, int narg, char **arg) :
 
   for (int i = 0; i < nvalues; i++) {
     if (which[i] == ArgInfo::COMPUTE) {
-      int icompute = modify->find_compute(ids[i]);
-      if (icompute < 0)
-        error->all(FLERR,"Compute ID for compute chunk/spread/atom does not exist");
+      auto icompute = modify->get_compute_by_id(ids[i]);
+      if (!icompute)
+        error->all(FLERR,"Compute ID {} for compute chunk/spread/atom does not exist", ids[i]);
 
-      if (!utils::strmatch(modify->compute[icompute]->style,"/chunk$"))
+      if (!utils::strmatch(icompute->style,"/chunk$"))
         error->all(FLERR,"Compute for compute chunk/spread/atom "
                    "does not calculate per-chunk values");
 
       if (argindex[i] == 0) {
-        if (!modify->compute[icompute]->vector_flag)
+        if (!icompute->vector_flag)
           error->all(FLERR,"Compute chunk/spread/atom compute does not calculate global vector");
       } else {
-        if (!modify->compute[icompute]->array_flag)
+        if (!icompute->array_flag)
           error->all(FLERR,"Compute chunk/spread/atom compute does not calculate global array");
-        if (argindex[i] > modify->compute[icompute]->size_array_cols)
+        if (argindex[i] > icompute->size_array_cols)
           error->all(FLERR,"Compute chunk/spread/atom compute array is accessed out-of-range");
       }
 
@@ -164,14 +164,13 @@ void ComputeChunkSpreadAtom::init()
     if (which[m] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[m]);
       if (icompute < 0)
-        error->all(FLERR,"Compute ID for compute chunk/spread/atom "
-                   "does not exist");
+        error->all(FLERR,"Compute ID {} for compute chunk/spread/atom does not exist", ids[m]);
       value2index[m] = icompute;
 
     } else if (which[m] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[m]);
       if (ifix < 0)
-        error->all(FLERR,"Fix ID for compute chunk/spread/atom does not exist");
+        error->all(FLERR,"Fix ID {} for compute chunk/spread/atom does not exist", ids[m]);
       value2index[m] = ifix;
     }
   }
@@ -181,12 +180,11 @@ void ComputeChunkSpreadAtom::init()
 
 void ComputeChunkSpreadAtom::init_chunk()
 {
-  int icompute = modify->find_compute(idchunk);
-  if (icompute < 0)
-    error->all(FLERR,"Chunk/atom compute does not exist for compute chunk/spread/atom");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->get_compute_by_id(idchunk));
+  if (!cchunk)
+    error->all(FLERR,"Chunk/atom compute does not exist for compute chunk/spread/atom {}", idchunk);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
-    error->all(FLERR,"Compute chunk/spread/atom does not use chunk/atom compute");
+    error->all(FLERR,"Compute chunk/spread/atom {} does not use chunk/atom compute", idchunk);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index d62b13d858..ecabfde86b 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -658,19 +658,17 @@ void FixNH::init()
 
   // set temperature and pressure ptrs
 
-  auto icompute = modify->get_compute_by_id(id_temp);
-  if (!icompute)
+  temperature = modify->get_compute_by_id(id_temp);
+  if (!temperature)
     error->all(FLERR,"Temperature ID {} for fix nvt/npt does not exist", id_temp);
-  temperature = icompute;
 
   if (temperature->tempbias) which = BIAS;
   else which = NOBIAS;
 
   if (pstat_flag) {
-    icompute = modify->get_compute_by_id(id_press);
-    if (!icompute)
+    pressure = modify->get_compute_by_id(id_press);
+    if (!pressure)
       error->all(FLERR,"Pressure ID {} for fix npt/nph does not exist", id_press);
-    pressure = icompute;
   }
 
   // set timesteps and frequencies
@@ -1411,10 +1409,9 @@ int FixNH::modify_param(int narg, char **arg)
     delete [] id_temp;
     id_temp = utils::strdup(arg[1]);
 
-    auto icompute = modify->get_compute_by_id(arg[1]);
-    if (!icompute)
+    temperature = modify->get_compute_by_id(arg[1]);
+    if (!temperature)
       error->all(FLERR,"Could not find fix_modify temperature ID {}", arg[1]);
-    temperature = icompute;
 
     if (temperature->tempflag == 0)
       error->all(FLERR,
@@ -1425,7 +1422,7 @@ int FixNH::modify_param(int narg, char **arg)
     // reset id_temp of pressure to new temperature ID
 
     if (pstat_flag) {
-      icompute = modify->get_compute_by_id(id_press);
+      auto icompute = modify->get_compute_by_id(id_press);
       if (!icompute)
         error->all(FLERR,"Pressure ID {} for fix modify does not exist", id_press);
       icompute->reset_extra_compute_fix(id_temp);
@@ -1443,9 +1440,8 @@ int FixNH::modify_param(int narg, char **arg)
     delete [] id_press;
     id_press = utils::strdup(arg[1]);
 
-    auto icompute = modify->get_compute_by_id(arg[1]);
-    if (!icompute) error->all(FLERR,"Could not find fix_modify pressure ID {}", arg[1]);
-    pressure = icompute;
+    pressure = modify->get_compute_by_id(arg[1]);
+    if (!pressure) error->all(FLERR,"Could not find fix_modify pressure ID {}", arg[1]);
 
     if (pressure->pressflag == 0)
       error->all(FLERR,"Fix_modify pressure ID does not compute pressure");

From 247a2b12b3b805742043079354523ea7e0bc81ef Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Aug 2022 14:30:44 -0400
Subject: [PATCH 188/443] use utils::inumeric() instead of atoi() (not for
 parsing environment variables yet)

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

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 10e64f0bd6..7e637788ec 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -116,7 +116,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   while (iarg < narg) {
     if (strcmp(arg[iarg],"d") == 0 || strcmp(arg[iarg],"device") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Invalid Kokkos command-line args");
-      device = atoi(arg[iarg+1]);
+      device = utils::inumeric(FLERR, arg[iarg+1], false, lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"g") == 0 ||
@@ -125,11 +125,11 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       error->all(FLERR,"GPUs are requested but Kokkos has not been compiled using a GPU-enabled backend");
 #endif
       if (iarg+2 > narg) error->all(FLERR,"Invalid Kokkos command-line args");
-      ngpus = atoi(arg[iarg+1]);
+      ngpus = utils::inumeric(FLERR, arg[iarg+1], false, lmp);
 
       int skip_gpu = 9999;
       if (iarg+2 < narg && isdigit(arg[iarg+2][0])) {
-        skip_gpu = atoi(arg[iarg+2]);
+        skip_gpu = utils::inumeric(FLERR, arg[iarg+2], false, lmp);
         iarg++;
       }
       iarg += 2;
@@ -173,7 +173,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
     } else if (strcmp(arg[iarg],"t") == 0 ||
                strcmp(arg[iarg],"threads") == 0) {
-      nthreads = atoi(arg[iarg+1]);
+      nthreads = utils::inumeric(FLERR, arg[iarg+1], false, lmp);
 
       if (nthreads <= 0)
         error->all(FLERR,"Invalid number of threads requested for Kokkos: must be 1 or greater");
@@ -182,19 +182,20 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
     } else if (strcmp(arg[iarg],"n") == 0 ||
                strcmp(arg[iarg],"numa") == 0) {
-      numa = atoi(arg[iarg+1]);
+      numa = utils::inumeric(FLERR, arg[iarg+1], false, lmp);
       iarg += 2;
 
-    } else error->all(FLERR,"Invalid Kokkos command-line args");
+    } else error->all(FLERR,"Invalid Kokkos command-line arg: {}", arg[iarg]);
   }
 
   // Initialize Kokkos. However, we cannot change any
   // Kokkos library parameters after the first initalization
 
   if (args.num_threads != -1) {
-    if (args.num_threads != nthreads || args.num_numa != numa || args.device_id != device)
+    if ((args.num_threads != nthreads) || (args.num_numa != numa) || (args.device_id != device))
       if (me == 0)
-        error->warning(FLERR,"Kokkos package already initalized, cannot reinitialize with different parameters");
+        error->warning(FLERR,"Kokkos package already initalized, "
+                       "cannot reinitialize with different parameters");
     nthreads = args.num_threads;
     numa = args.num_numa;
     device = args.device_id;
@@ -206,8 +207,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     init_ngpus = ngpus;
   }
 
-  if (me == 0)
-    utils::logmesg(lmp, "  will use up to {} GPU(s) per node\n",ngpus);
+  if (me == 0) utils::logmesg(lmp, "  will use up to {} GPU(s) per node\n", ngpus);
 
 #ifdef LMP_KOKKOS_GPU
   if (ngpus <= 0)

From ba7507c9e5235d3e9007793c70b72cd124ca32dd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Aug 2022 14:47:58 -0400
Subject: [PATCH 189/443] small tweaks

---
 src/compute_pair_local.cpp | 2 +-
 src/reader_xyz.cpp         | 3 +--
 2 files changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp
index 708b31c370..3176bb667b 100644
--- a/src/compute_pair_local.cpp
+++ b/src/compute_pair_local.cpp
@@ -68,7 +68,7 @@ ComputePairLocal::ComputePairLocal(LAMMPS *lmp, int narg, char **arg) :
       pstyle[nvalues++] = DZ;
     else if (arg[iarg][0] == 'p') {
       int n = atoi(&arg[iarg][1]);
-      if (n <= 0) error->all(FLERR, "Invalid keyword in compute pair/local command");
+      if (n <= 0) error->all(FLERR, "Invalid keyword {} in compute pair/local command", arg[iarg]);
       pstyle[nvalues] = PN;
       pindex[nvalues++] = n - 1;
 
diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp
index 1f379bc0dd..7add54fdb9 100644
--- a/src/reader_xyz.cpp
+++ b/src/reader_xyz.cpp
@@ -179,8 +179,7 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields)
 
     ++nid;
     rv = sscanf(line,"%*s%lg%lg%lg", &myx, &myy, &myz);
-    if (rv != 3)
-      error->one(FLERR,"Dump file is incorrectly formatted");
+    if (rv != 3) error->one(FLERR,"Dump file is incorrectly formatted");
 
     // XXX: we could insert an element2type translation here
     // XXX: for now we flag unrecognized types as type 0,

From 5c589dbe20aafdb3818b297884aadf7a8781ef1d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Aug 2022 15:52:47 -0400
Subject: [PATCH 190/443] add -nonbuf / -nb command line flag to disable
 buffering for screen and logfile

---
 doc/src/Run_options.rst | 18 ++++++++++++++++++
 src/lammps.cpp          | 18 +++++++++++++++++-
 2 files changed, 35 insertions(+), 1 deletion(-)

diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst
index ceae464a59..cfeecb10f0 100644
--- a/doc/src/Run_options.rst
+++ b/doc/src/Run_options.rst
@@ -14,6 +14,7 @@ letter abbreviation can be used:
 * :ref:`-m or -mpicolor <mpicolor>`
 * :ref:`-c or -cite <cite>`
 * :ref:`-nc or -nocite <nocite>`
+* :ref:`-nb or -nonbuf <nonbuf>`
 * :ref:`-pk or -package <package>`
 * :ref:`-p or -partition <partition>`
 * :ref:`-pl or -plog <plog>`
@@ -257,6 +258,23 @@ Disable generating a citation reminder (see above) at all.
 
 ----------
 
+.. _nonbuf:
+
+**-nonbuf**
+
+Turn off buffering for screen and logfile output.  For performance
+reasons, output to the screen and logfile is usually buffered, i.e.
+output is only generated if a buffer - typically 4096 bytes - has been
+filled.  However, when LAMMPS crashes, that can mean that there is
+important output missing.  When using this flag, this buffering is
+turned off (only for screen and logfile output).  Note that when running
+in parallel with MPI, the screen output may still be buffered by the MPI
+library which cannot be changed by LAMMPS.  This flag should only be
+used for debugging and not for production simulations as the performance
+impact can be significant, especially for large parallel runs.
+
+----------
+
 .. _package:
 
 **-package style args ....**
diff --git a/src/lammps.cpp b/src/lammps.cpp
index e78f9e2019..418a740808 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -196,6 +196,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
   int citelogfile = CiteMe::VERBOSE;
   char *citefile = nullptr;
   int helpflag = 0;
+  int nonbufflag = 0;
 
   suffix = suffix2 = suffixp = nullptr;
   suffix_enable = 0;
@@ -298,6 +299,11 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
       citeflag = 0;
       iarg++;
 
+    } else if (strcmp(arg[iarg],"-nonbuf") == 0 ||
+               strcmp(arg[iarg],"-nb") == 0) {
+      nonbufflag = 1;
+      iarg++;
+
     } else if (strcmp(arg[iarg],"-package") == 0 ||
                strcmp(arg[iarg],"-pk") == 0) {
       if (iarg+2 > narg)
@@ -520,7 +526,6 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
       utils::flush_buffers(this);
     }
 
-
   // universe is one or more worlds, as setup by partition switch
   // split universe communicator into separate world communicators
   // set world screen, logfile, communicator, infile
@@ -540,6 +545,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
           screen = fopen(str.c_str(),"w");
           if (screen == nullptr)
             error->one(FLERR,"Cannot open screen file {}: {}",str,utils::getsyserror());
+          setvbuf(screen, NULL, _IONBF, 0);
         } else if (strcmp(arg[screenflag],"none") == 0) {
           screen = nullptr;
         } else {
@@ -563,6 +569,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
           logfile = fopen(str.c_str(),"w");
           if (logfile == nullptr)
             error->one(FLERR,"Cannot open logfile {}: {}",str, utils::getsyserror());
+          setbuf(logfile, NULL);
         } else if (strcmp(arg[logflag],"none") == 0) {
           logfile = nullptr;
         } else {
@@ -587,6 +594,15 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
       }
     }
 
+    // make all screen and logfile output unbuffered for debugging crashes
+
+    if (nonbufflag) {
+      if (universe->uscreen) setbuf(universe->uscreen, nullptr);
+      if (universe->ulogfile) setbuf(universe->ulogfile, nullptr);
+      if (screen) setbuf(screen, nullptr);
+      if (logfile) setbuf(logfile, nullptr);
+    }
+
     // screen and logfile messages for universe and world
 
     if ((universe->me == 0) && (!helpflag)) {

From 111caac960fd1bf72dbe15e6921859586d4621a7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Aug 2022 16:11:09 -0400
Subject: [PATCH 191/443] remove references to Numeric module. we only support
 numpy.

---
 tools/python/pizza/dump.py | 18 ++++--------------
 1 file changed, 4 insertions(+), 14 deletions(-)

diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py
index 6224192093..bd93d8ee95 100644
--- a/tools/python/pizza/dump.py
+++ b/tools/python/pizza/dump.py
@@ -189,12 +189,7 @@ import sys, re, glob, types
 from os import popen
 from math import *             # any function could be used by set()
 
-try:
-    import numpy as np
-    oldnumeric = False
-except:
-    import Numeric as np
-    oldnumeric = True
+import numpy as np
 
 try: from DEFAULTS import PIZZA_GUNZIP
 except: PIZZA_GUNZIP = "gunzip"
@@ -379,10 +374,7 @@ class dump:
         for i in range(1,snap.natoms):
           words += f.readline().decode().split()
         floats = map(float,words)
-        if oldnumeric:
-          atom_data = np.array(list(floats),np.Float)
-        else:
-          atom_data = np.array(list(floats),np.float)
+        atom_data = np.array(list(floats),np.float)
 
         snap.atoms = atom_data.reshape((snap.natoms, ncol))
       else:
@@ -858,8 +850,7 @@ class dump:
     self.map(ncol+1,str)
     for snap in self.snaps:
       atoms = snap.atoms
-      if oldnumeric: newatoms = np.zeros((snap.natoms,ncol+1),np.Float)
-      else: newatoms = np.zeros((snap.natoms,ncol+1),np.float)
+      newatoms = np.zeros((snap.natoms,ncol+1),np.float)
       newatoms[:,0:ncol] = snap.atoms
       snap.atoms = newatoms
 
@@ -1018,8 +1009,7 @@ class dump:
 
         # convert values to int and absolute value since can be negative types
 
-        if oldnumeric: bondlist = np.zeros((nbonds,4),np.Int)
-        else: bondlist = np.zeros((nbonds,4),np.int)
+        bondlist = np.zeros((nbonds,4),np.int)
         ints = [abs(int(value)) for value in words]
         start = 0
         stop = 4

From c8b6b052fcda48399041c5790ad9d6339d02fb6e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Aug 2022 16:51:00 -0400
Subject: [PATCH 192/443] port sorting by time to python 3 while retaining
 compatibility with 2.7

---
 tools/python/pizza/dump.py | 17 ++++++++++++++++-
 1 file changed, 16 insertions(+), 1 deletion(-)

diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py
index bd93d8ee95..01685cf582 100644
--- a/tools/python/pizza/dump.py
+++ b/tools/python/pizza/dump.py
@@ -194,6 +194,21 @@ import numpy as np
 try: from DEFAULTS import PIZZA_GUNZIP
 except: PIZZA_GUNZIP = "gunzip"
 
+# --------------------------------------------------------------------
+# wrapper to convert old style comparision function to key function
+
+def cmp2key(oldcmp):
+    class keycmp:
+      def __init__(self, obj, *args):
+        self.obj = obj
+      def __lt__(self, other):
+        return oldcmp(self.obj,other.obj) < 0
+      def __gt__(self, other):
+        return oldcmp(self.obj,other.obj) > 0
+      def __eq__(self, other):
+        return oldcmp(self.obj,other.obj) == 0
+    return keycmp
+
 # Class definition
 
 class dump:
@@ -255,7 +270,7 @@ class dump:
 
     # sort entries by timestep, cull duplicates
 
-    self.snaps.sort(self.compare_time)
+    self.snaps.sort(key=cmp2key(self.compare_time))
     self.cull()
     self.nsnaps = len(self.snaps)
     print("read %d snapshots" % self.nsnaps)

From 6eb51a68d9f047d9427d801e69bc24a0335702db Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Aug 2022 16:49:44 -0400
Subject: [PATCH 193/443] move dump command after reset_timestep to avoid crash

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

diff --git a/examples/neb/in.neb.sivac b/examples/neb/in.neb.sivac
index 941d063b90..7a35174466 100644
--- a/examples/neb/in.neb.sivac
+++ b/examples/neb/in.neb.sivac
@@ -57,14 +57,14 @@ variable	u uloop 20
 
 # only output atoms near vacancy
 
-#dump events vacneigh custom 1000 dump.neb.sivac.$u id type x y z
 
 # initial minimization to relax vacancy
 
 displace_atoms all random 0.1 0.1 0.1 123456
 minimize	1.0e-6 1.0e-4 1000 10000
+reset_timestep  0
 
-reset_timestep	0
+#dump events vacneigh custom 1000 dump.neb.sivac.$u id type x y z
 
 fix		1 all neb 1.0 
 

From 3a4a0078cdb7a4484dbb631a1dfdd8c2f3646885 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Aug 2022 16:50:16 -0400
Subject: [PATCH 194/443] whitespace

---
 examples/neb/in.neb.hop1     | 70 +++++++++++++++++-----------------
 examples/neb/in.neb.hop1.end | 60 ++++++++++++++---------------
 examples/neb/in.neb.hop2     | 74 ++++++++++++++++++------------------
 examples/neb/in.neb.sivac    | 22 +++++------
 4 files changed, 113 insertions(+), 113 deletions(-)

diff --git a/examples/neb/in.neb.hop1 b/examples/neb/in.neb.hop1
index f26b52a28a..54a22a5b87 100644
--- a/examples/neb/in.neb.hop1
+++ b/examples/neb/in.neb.hop1
@@ -1,66 +1,66 @@
 # 2d NEB surface simulation, hop from surface to become adatom
 
-dimension	2
-boundary	p s p
+dimension       2
+boundary        p s p
 
-atom_style	atomic
-neighbor	0.3 bin
-neigh_modify	delay 5
-atom_modify	map array sort 0 0.0
+atom_style      atomic
+neighbor        0.3 bin
+neigh_modify    delay 5
+atom_modify     map array sort 0 0.0
 
-variable	u uloop 20
+variable        u uloop 20
 
 # create geometry with flat surface
 
-lattice		hex 0.9
-region		box block 0 20 0 10 -0.25 0.25
+lattice         hex 0.9
+region          box block 0 20 0 10 -0.25 0.25
 
-#create_box	3 box
-#create_atoms	1 box
-#mass		* 1.0
+#create_box     3 box
+#create_atoms   1 box
+#mass           * 1.0
 #write_data      initial.hop1
 
 read_data        initial.hop1
 
 # LJ potentials
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_modify	shift yes
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_modify     shift yes
 
 # initial minimization to relax surface
 
-minimize	1.0e-6 1.0e-4 1000 10000
-reset_timestep	0
+minimize        1.0e-6 1.0e-4 1000 10000
+reset_timestep  0
 
 # define groups
 
-region	        1 block INF INF INF 1.25 INF INF
-group		lower region 1
-group		mobile subtract all lower
-set		group lower type 2
+region          1 block INF INF INF 1.25 INF INF
+group           lower region 1
+group           mobile subtract all lower
+set             group lower type 2
 
-timestep	0.05
+timestep        0.05
 
 # group of NEB atoms - either block or single atom ID 412
 
-region		surround block 10 18 17 20 0 0 units box
-group		nebatoms region surround
-#group		nebatoms id 412
-set		group nebatoms type 3
-group		nonneb subtract all nebatoms
+region          surround block 10 18 17 20 0 0 units box
+group           nebatoms region surround
+#group          nebatoms id 412
+set             group nebatoms type 3
+group           nonneb subtract all nebatoms
 
-fix		1 lower setforce 0.0 0.0 0.0
-fix		2 nebatoms neb 1.0 parallel ideal
-fix		3 all enforce2d
+fix             1 lower setforce 0.0 0.0 0.0
+fix             2 nebatoms neb 1.0 parallel ideal
+fix             3 all enforce2d
 
-thermo		100
+thermo          100
 
-#dump		1 nebatoms atom 10 dump.neb.$u
-#dump		2 nonneb atom 10 dump.nonneb.$u
+#dump            1 nebatoms atom 10 dump.neb.$u
+#dump            2 nonneb atom 10 dump.nonneb.$u
 
 # run NEB for 2000 steps or to force tolerance
 
-min_style	quickmin
+min_style       quickmin
 
-neb		0.0 0.1 1000 1000 100 final final.hop1
+neb             0.0 0.1 1000 1000 100 final final.hop1
diff --git a/examples/neb/in.neb.hop1.end b/examples/neb/in.neb.hop1.end
index 81e5315306..c5e08b40f1 100644
--- a/examples/neb/in.neb.hop1.end
+++ b/examples/neb/in.neb.hop1.end
@@ -1,56 +1,56 @@
 # 2d NEB surface simulation, hop from surface to become adatom
 
-dimension	2
-boundary	p s p
+dimension       2
+boundary        p s p
 
-atom_style	atomic
-neighbor	0.3 bin
-neigh_modify	delay 5
-atom_modify	map array sort 0 0.0
+atom_style      atomic
+neighbor        0.3 bin
+neigh_modify    delay 5
+atom_modify     map array sort 0 0.0
 
-variable	u uloop 20
+variable        u uloop 20
 
 # create geometry with flat surface
 
-lattice		hex 0.9
-region		box block 0 20 0 10 -0.25 0.25
+lattice         hex 0.9
+region          box block 0 20 0 10 -0.25 0.25
 
 read_data        initial.hop1.end
 
 # LJ potentials
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_modify	shift yes
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_modify     shift yes
 
 # define groups
 
-region	        1 block INF INF INF 1.25 INF INF
-group		lower region 1
-group		mobile subtract all lower
-set		group lower type 2
+region          1 block INF INF INF 1.25 INF INF
+group           lower region 1
+group           mobile subtract all lower
+set             group lower type 2
 
-timestep	0.05
+timestep        0.05
 
 # group of NEB atoms - either block or single atom ID 412
 
-region		surround block 10 18 17 20 0 0 units box
-group		nebatoms region surround
-#group		nebatoms id 412
-set		group nebatoms type 3
-group		nonneb subtract all nebatoms
+region          surround block 10 18 17 20 0 0 units box
+group           nebatoms region surround
+#group          nebatoms id 412
+set             group nebatoms type 3
+group           nonneb subtract all nebatoms
 
-fix		1 lower setforce 0.0 0.0 0.0
-fix		2 nebatoms neb 1.0 parallel ideal end first 1.0
-fix		3 all enforce2d
+fix             1 lower setforce 0.0 0.0 0.0
+fix             2 nebatoms neb 1.0 parallel ideal end first 1.0
+fix             3 all enforce2d
 
-thermo		100
+thermo          100
 
-#dump		1 nebatoms atom 10 dump.neb.$u
-#dump		2 nonneb atom 10 dump.nonneb.$u
+#dump            1 nebatoms atom 10 dump.neb.$u
+#dump            2 nonneb atom 10 dump.nonneb.$u
 
 # run NEB for 2000 steps or to force tolerance
 
-min_style	quickmin
+min_style       quickmin
 
-neb		0.0 0.1 1000 1000 100 final final.hop1
+neb             0.0 0.1 1000 1000 100 final final.hop1
diff --git a/examples/neb/in.neb.hop2 b/examples/neb/in.neb.hop2
index e69fb338cd..97512dbbf9 100644
--- a/examples/neb/in.neb.hop2
+++ b/examples/neb/in.neb.hop2
@@ -1,68 +1,68 @@
 # 2d NEB surface simulation, hop of adatom on surface
 
-dimension	2
-boundary	p s p
+dimension       2
+boundary        p s p
 
-atom_style	atomic
-neighbor	0.3 bin
-neigh_modify	delay 5
-atom_modify	map array sort 0 0.0
+atom_style      atomic
+neighbor        0.3 bin
+neigh_modify    delay 5
+atom_modify     map array sort 0 0.0
 
-variable	u uloop 20
+variable        u uloop 20
 
 # create geometry with adatom
 
-lattice		hex 0.9
-region		box block 0 20 0 11 -0.25 0.25
-region		box1 block 0 20 0 10 -0.25 0.25
+lattice         hex 0.9
+region          box block 0 20 0 11 -0.25 0.25
+region          box1 block 0 20 0 10 -0.25 0.25
 
-#create_box	3 box
-#create_atoms	1 region box1
-#create_atoms	1 single 11.5 10.5 0
-#mass		* 1.0
+#create_box     3 box
+#create_atoms   1 region box1
+#create_atoms   1 single 11.5 10.5 0
+#mass           * 1.0
 #write_data      initial.hop2
 
 read_data        initial.hop2
 
 # LJ potentials
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_modify	shift yes
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_modify     shift yes
 
 # initial minimization to relax surface
 
-minimize	1.0e-6 1.0e-4 1000 10000
-reset_timestep	0
+minimize        1.0e-6 1.0e-4 1000 10000
+reset_timestep  0
 
 # define groups
 
-region	        1 block INF INF INF 1.25 INF INF
-group		lower region 1
-group		mobile subtract all lower
-set		group lower type 2
+region          1 block INF INF INF 1.25 INF INF
+group           lower region 1
+group           mobile subtract all lower
+set             group lower type 2
 
-timestep	0.05
+timestep        0.05
 
 # group of NEB atoms - either block or single atom ID 421
 
-region		surround block 10 18 17 21 0 0 units box
-group		nebatoms region surround
-#group		nebatoms id 421
-set		group nebatoms type 3
-group		nonneb subtract all nebatoms
+region          surround block 10 18 17 21 0 0 units box
+group           nebatoms region surround
+#group          nebatoms id 421
+set             group nebatoms type 3
+group           nonneb subtract all nebatoms
 
-fix		1 lower setforce 0.0 0.0 0.0
-fix		2 nebatoms neb 1.0 
-fix		3 all enforce2d
+fix             1 lower setforce 0.0 0.0 0.0
+fix             2 nebatoms neb 1.0
+fix             3 all enforce2d
 
-thermo		100
+thermo          100
 
-#dump		1 nebatoms atom 10 dump.neb.$u
-#dump		2 nonneb atom 10 dump.nonneb.$u
+#dump            1 nebatoms atom 10 dump.neb.$u
+#dump            2 nonneb atom 10 dump.nonneb.$u
 
 # run NEB for 2000 steps or to force tolerance
 
-min_style	fire
+min_style       fire
 
-neb		0.0 0.05 1000 1000 100 final final.hop2
+neb             0.0 0.05 1000 1000 100 final final.hop2
diff --git a/examples/neb/in.neb.sivac b/examples/neb/in.neb.sivac
index 7a35174466..22492328c6 100644
--- a/examples/neb/in.neb.sivac
+++ b/examples/neb/in.neb.sivac
@@ -5,7 +5,7 @@ units           metal
 atom_style      atomic
 atom_modify     map array
 boundary        p p p
-atom_modify	sort 0 0.0
+atom_modify     sort 0 0.0
 
 # coordination number cutoff
 
@@ -45,7 +45,7 @@ group Si type 1
 group del id 300
 delete_atoms group del compress no
 group vacneigh id 174 175 301 304 306 331 337
- 
+
 # choose potential
 
 pair_style      sw
@@ -53,26 +53,26 @@ pair_coeff * * Si.sw Si
 
 # set up neb run
 
-variable	u uloop 20
-
-# only output atoms near vacancy
-
+variable        u uloop 20
 
 # initial minimization to relax vacancy
 
 displace_atoms all random 0.1 0.1 0.1 123456
-minimize	1.0e-6 1.0e-4 1000 10000
+minimize        1.0e-6 1.0e-4 1000 10000
+
 reset_timestep  0
 
+# only output atoms near vacancy
+
 #dump events vacneigh custom 1000 dump.neb.sivac.$u id type x y z
 
-fix		1 all neb 1.0 
+fix             1 all neb 1.0
 
-thermo		100
+thermo          100
 
 # run NEB for 2000 steps or to force tolerance
 
 timestep        0.01
-min_style	quickmin
+min_style       quickmin
 
-neb		0.0 0.01 100 100 10 final final.sivac
+neb             0.0 0.01 100 100 10 final final.sivac

From 631f33feb594f40eaed11d5c7eee613b4f0db88f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 10 Aug 2022 06:57:59 -0400
Subject: [PATCH 195/443] remove redundant calls

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

diff --git a/src/lammps.cpp b/src/lammps.cpp
index 418a740808..b7318b9b55 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -545,7 +545,6 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
           screen = fopen(str.c_str(),"w");
           if (screen == nullptr)
             error->one(FLERR,"Cannot open screen file {}: {}",str,utils::getsyserror());
-          setvbuf(screen, NULL, _IONBF, 0);
         } else if (strcmp(arg[screenflag],"none") == 0) {
           screen = nullptr;
         } else {
@@ -569,7 +568,6 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
           logfile = fopen(str.c_str(),"w");
           if (logfile == nullptr)
             error->one(FLERR,"Cannot open logfile {}: {}",str, utils::getsyserror());
-          setbuf(logfile, NULL);
         } else if (strcmp(arg[logflag],"none") == 0) {
           logfile = nullptr;
         } else {

From e592f0f139e82012ad3b864f3a04e3c633401ce6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 10 Aug 2022 07:03:57 -0400
Subject: [PATCH 196/443] clarify the function of -nonbuf a bit more

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

diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst
index cfeecb10f0..d2d7f8c155 100644
--- a/doc/src/Run_options.rst
+++ b/doc/src/Run_options.rst
@@ -264,12 +264,13 @@ Disable generating a citation reminder (see above) at all.
 
 Turn off buffering for screen and logfile output.  For performance
 reasons, output to the screen and logfile is usually buffered, i.e.
-output is only generated if a buffer - typically 4096 bytes - has been
-filled.  However, when LAMMPS crashes, that can mean that there is
-important output missing.  When using this flag, this buffering is
-turned off (only for screen and logfile output).  Note that when running
-in parallel with MPI, the screen output may still be buffered by the MPI
-library which cannot be changed by LAMMPS.  This flag should only be
+output is only written to a file if its buffer - typically 4096 bytes -
+has been filled.  When LAMMPS crashes for some reason, however, that can
+mean that there is important output missing.  With this flag the
+buffering can be turned off (only for screen and logfile output) and any
+output will be committed immediately.  Note that when running in
+parallel with MPI, the screen output may still be buffered by the MPI
+library and this cannot be changed by LAMMPS.  This flag should only be
 used for debugging and not for production simulations as the performance
 impact can be significant, especially for large parallel runs.
 

From 15261aaa711783e3ac41ac98f5de020a3f0b0ae5 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Wed, 10 Aug 2022 11:11:27 -0500
Subject: [PATCH 197/443] Fixed a bug (xz and yz reversed) in LAMMPS.F90 and
 changed mpif90 to mpifort in README for files in examples/COUPLE/fortran2

---
 examples/COUPLE/fortran2/LAMMPS.F90 |  2 +-
 examples/COUPLE/fortran2/README     | 18 +++++++++---------
 2 files changed, 10 insertions(+), 10 deletions(-)

diff --git a/examples/COUPLE/fortran2/LAMMPS.F90 b/examples/COUPLE/fortran2/LAMMPS.F90
index 251b56f48f..86e5a4ba2d 100644
--- a/examples/COUPLE/fortran2/LAMMPS.F90
+++ b/examples/COUPLE/fortran2/LAMMPS.F90
@@ -1105,7 +1105,7 @@ contains !! Wrapper functions local to this module {{{1
       C_xy = xy
       C_xz = xz
       C_yz = yz
-      call lammps_actual_reset_box (ptr, C_boxlo, C_boxhi, C_xy, C_xz, C_yz)
+      call lammps_actual_reset_box (ptr, C_boxlo, C_boxhi, C_xy, C_yz, C_xz)
    end subroutine lammps_reset_box
 
 ! lammps_gather_atoms {{{2
diff --git a/examples/COUPLE/fortran2/README b/examples/COUPLE/fortran2/README
index 0a7b862d86..3f88d60750 100644
--- a/examples/COUPLE/fortran2/README
+++ b/examples/COUPLE/fortran2/README
@@ -40,7 +40,7 @@ the dynamically-linkable library (liblammps_fortran.so).
  (2) Copy said library to your Fortran program's source directory or replace
      ${LAMMPS_LIB} with its full path in the instructions below.
  (3) Compile (but don't link!) LAMMPS.F90.  Example:
-        mpif90 -c LAMMPS.f90
+        mpifort -c LAMMPS.f90
      OR
         gfortran -c LAMMPS.F90
      NOTE:  you may get a warning such as,
@@ -72,8 +72,8 @@ the dynamically-linkable library (liblammps_fortran.so).
      were part of the usual LAMMPS library interface (if you have the module
      file visible to the compiler, that is).
  (6) Compile (but don't link) your Fortran program.  Example:
-        mpif90 -c myfreeformatfile.f90
-        mpif90 -c myfixedformatfile.f
+        mpifort -c myfreeformatfile.f90
+        mpifort -c myfixedformatfile.f
      OR
         gfortran -c myfreeformatfile.f90
         gfortran -c myfixedformatfile.f
@@ -83,12 +83,12 @@ the dynamically-linkable library (liblammps_fortran.so).
      IMPORTANT:  If the Fortran module from part (3) is not in the current
      directory or in one searched by the compiler for module files, you will
      need to include that location via the -I flag to the compiler, like so:
-        mpif90 -I${LAMMPS_SRC}/examples/COUPLE/fortran2 -c myfreeformatfile.f90
+        mpifort -I${LAMMPS_SRC}/examples/COUPLE/fortran2 -c myfreeformatfile.f90
 
  (7) Link everything together, including any libraries needed by LAMMPS (such
      as the C++ standard library, the C math library, the JPEG library, fftw,
      etc.)  For example,
-        mpif90 LAMMPS.o LAMMPS-wrapper.o ${my_object_files} \
+        mpifort LAMMPS.o LAMMPS-wrapper.o ${my_object_files} \
             ${LAMMPS_LIB} -lmpi_cxx -lstdc++ -lm
      OR
         gfortran LAMMPS.o LAMMPS-wrapper.o ${my_object_files} \
@@ -105,17 +105,17 @@ You should now have a working executable.
  (1) Compile LAMMPS as a dynamic library
      (make makeshlib && make -f Makefile.shlib [targetname]).
  (2) Compile, but don't link, LAMMPS.F90 using the -fPIC flag, such as
-        mpif90 -fPIC -c LAMMPS.f90
+        mpifort -fPIC -c LAMMPS.f90
  (3) Compile, but don't link, LAMMPS-wrapper.cpp in the same manner, e.g.
         mpicxx -fPIC -c LAMMPS-wrapper.cpp
  (4) Make the dynamic library, like so:
-        mpif90 -fPIC -shared -o liblammps_fortran.so LAMMPS.o LAMMPS-wrapper.o
+        mpifort -fPIC -shared -o liblammps_fortran.so LAMMPS.o LAMMPS-wrapper.o
  (5) Compile your program, such as,
-        mpif90 -I${LAMMPS_SRC}/examples/COUPLE/fortran2 -c myfreeformatfile.f90
+        mpifort -I${LAMMPS_SRC}/examples/COUPLE/fortran2 -c myfreeformatfile.f90
      where ${LAMMPS_SRC}/examples/COUPLE/fortran2 contains the .mod file from
      step (3)
  (6) Link everything together, such as
-        mpif90 ${my_object_files} -L${LAMMPS_SRC} \
+        mpifort ${my_object_files} -L${LAMMPS_SRC} \
             -L${LAMMPS_SRC}/examples/COUPLE/fortran2 -llammps_fortran \
             -llammps_openmpi -lmpi_cxx -lstdc++ -lm
 

From f1cca7d37d283095dbdd400ba0b749a65faa5565 Mon Sep 17 00:00:00 2001
From: Dionysios Sema <75517225+chemshift@users.noreply.github.com>
Date: Wed, 10 Aug 2022 12:22:29 -0600
Subject: [PATCH 198/443] Update __init__.py

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

diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py
index 02d876bf9d..cfe3fb6b38 100644
--- a/python/lammps/mliap/__init__.py
+++ b/python/lammps/mliap/__init__.py
@@ -21,8 +21,8 @@ elif OS_name == "Windows":
 
 try:
     pylib = ctypes.CDLL(library)
-except:
-    OSError
+except Exception as e:
+    raise OSError("Unable to locate python shared library") from e
 
 if not pylib.Py_IsInitialized():
     raise RuntimeError("This interpreter is not compatible with python-based mliap for LAMMPS.")

From 76123d33473c62cedbedc6c44bafcaed6f15a4eb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 01:52:27 -0400
Subject: [PATCH 199/443] change hyper command to use `get_dump_by_id()`
 instead of `find_dump()`

---
 src/REPLICA/hyper.cpp | 21 ++++++---------------
 src/REPLICA/hyper.h   |  4 ++--
 2 files changed, 8 insertions(+), 17 deletions(-)

diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp
index eb739f486f..f13711f213 100644
--- a/src/REPLICA/hyper.cpp
+++ b/src/REPLICA/hyper.cpp
@@ -39,7 +39,7 @@ enum{NOHYPER,GLOBAL,LOCAL};
 
 /* ---------------------------------------------------------------------- */
 
-Hyper::Hyper(LAMMPS *lmp) : Command(lmp), dumplist(nullptr) {}
+Hyper::Hyper(LAMMPS *_lmp) : Command(_lmp) {}
 
 /* ----------------------------------------------------------------------
    perform hyperdynamics simulation
@@ -177,9 +177,7 @@ void Hyper::command(int narg, char **arg)
 
   fix_event->store_state_quench();
   quench(1);
-  if (dumpflag)
-    for (int idump = 0; idump < ndump; idump++)
-      output->dump[dumplist[idump]]->write();
+  if (dumpflag) for (auto idump : dumplist) idump->write();
   fix_event->store_event();
   if (hyperenable) fix_hyper->build_bond_list(0);
   fix_event->restore_state_quench();
@@ -208,9 +206,7 @@ void Hyper::command(int narg, char **arg)
       nevent++;
       nevent_atoms += ecount;
 
-      if (dumpflag)
-        for (int idump = 0; idump < ndump; idump++)
-          output->dump[dumplist[idump]]->write();
+      if (dumpflag) for (auto idump : dumplist) idump->write();
       fix_event->store_event();
       if (hyperenable) fix_hyper->build_bond_list(ecount);
 
@@ -345,7 +341,6 @@ void Hyper::command(int narg, char **arg)
 
   delete [] id_fix;
   delete [] id_compute;
-  memory->destroy(dumplist);
   delete finish;
   modify->delete_fix("hyper_event");
 
@@ -444,8 +439,6 @@ void Hyper::options(int narg, char **arg)
   maxiter = 40;
   maxeval = 50;
   dumpflag = 0;
-  ndump = 0;
-  dumplist = nullptr;
   rebond = 0;
 
   int iarg = 0;
@@ -462,11 +455,9 @@ void Hyper::options(int narg, char **arg)
     } else if (strcmp(arg[iarg],"dump") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command");
       dumpflag = 1;
-      int idump = output->find_dump(arg[iarg+1]);
-      if (idump < 0)
-        error->all(FLERR,"Dump ID in hyper command does not exist");
-      memory->grow(dumplist,ndump+1,"hyper:dumplist");
-      dumplist[ndump++] = idump;
+      auto idump = output->get_dump_by_id(arg[iarg+1]);
+      if (!idump) error->all(FLERR,"Dump ID {} in hyper command does not exist", arg[iarg+1]);
+      dumplist.emplace_back(idump);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"rebond") == 0) {
diff --git a/src/REPLICA/hyper.h b/src/REPLICA/hyper.h
index 1ea7fa0327..28229d819e 100644
--- a/src/REPLICA/hyper.h
+++ b/src/REPLICA/hyper.h
@@ -35,8 +35,8 @@ class Hyper : public Command {
   int t_event;
   double etol, ftol;
   int maxiter, maxeval;
-  int stepmode, dumpflag, ndump, rebond;
-  int *dumplist;
+  int stepmode, dumpflag, rebond;
+  std::vector<class Dump *> dumplist;
 
   int neigh_every, neigh_delay, neigh_dist_check;
   int quench_reneighbor;

From e8e6beed505ed83ba59c39b3a066b7a413879938 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 01:52:42 -0400
Subject: [PATCH 200/443] find dump is no longer used

---
 src/output.cpp | 15 ---------------
 src/output.h   |  1 -
 2 files changed, 16 deletions(-)

diff --git a/src/output.cpp b/src/output.cpp
index 7d8188a4c3..1e0d74bf20 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -835,21 +835,6 @@ void Output::delete_dump(const std::string &id)
   ndump--;
 }
 
-/* ----------------------------------------------------------------------
-   find a dump by ID
-   return index of dump or -1 if not found
-------------------------------------------------------------------------- */
-
-int Output::find_dump(const char *id)
-{
-  if (id == nullptr) return -1;
-  int idump;
-  for (idump = 0; idump < ndump; idump++)
-    if (strcmp(id,dump[idump]->id) == 0) break;
-  if (idump == ndump) return -1;
-  return idump;
-}
-
 /* ----------------------------------------------------------------------
    find a dump by ID
    return pointer to dump
diff --git a/src/output.h b/src/output.h
index c35d2728e5..4f9bfc3c67 100644
--- a/src/output.h
+++ b/src/output.h
@@ -83,7 +83,6 @@ class Output : protected Pointers {
   Dump *add_dump(int, char **);                 // add a Dump to Dump list
   void modify_dump(int, char **);               // modify a Dump
   void delete_dump(const std::string &);        // delete a Dump from Dump list
-  int find_dump(const char *);                  // find a Dump ID
   Dump *get_dump_by_id(const std::string &);    // find a Dump by ID
   int check_time_dumps(bigint);                 // check if any time dump is output now
 

From 2b16a8d1c6bf6e5aee4f6936675d7137cb929360 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 02:19:18 -0400
Subject: [PATCH 201/443] document how to update code that uses
 `Output::find_dump()`

---
 doc/src/Developer_updating.rst              | 41 +++++++++++++++++++++
 doc/utils/sphinx-config/false_positives.txt |  1 +
 2 files changed, 42 insertions(+)

diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst
index 1913a38cbd..c4831d8db7 100644
--- a/doc/src/Developer_updating.rst
+++ b/doc/src/Developer_updating.rst
@@ -24,6 +24,7 @@ Available topics in mostly chronological order are:
 - `Use of "override" instead of "virtual"`_
 - `Simplified and more compact neighbor list requests`_
 - `Split of fix STORE into fix STORE/GLOBAL and fix STORE/PERATOM`_
+- `Use Output::get_dump_by_id() instead of Output::find_dump()`_
 
 ----
 
@@ -382,3 +383,43 @@ New:
    FixStoreGlobal *fix = dynamic_cast<FixStoreGlobal *>(modify->get_fix_by_id(id_fix));
 
 This change is **required** or else the code will not compile.
+
+Use Output::get_dump_by_id() instead of Output::find_dump()
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: TBD
+
+The accessor function to individual dump style instances has been changed
+from ``Output::find_dump()`` returning the index of the dump instance in
+the list of dumps to ``Output::get_dump_by_id()`` returning a pointer to
+the dump directly.  Example:
+
+Old:
+
+.. code-block:: C++
+
+   int idump = output->find_dump(arg[iarg+1]);
+   if (idump < 0)
+     error->all(FLERR,"Dump ID in hyper command does not exist");
+   memory->grow(dumplist,ndump+1,"hyper:dumplist");
+   dumplist[ndump++] = idump;
+
+   [...]
+
+   if (dumpflag)
+     for (int idump = 0; idump < ndump; idump++)
+       output->dump[dumplist[idump]]->write();
+
+New:
+
+.. code-block:: C++
+
+   auto idump = output->get_dump_by_id(arg[iarg+1]);
+   if (!idump) error->all(FLERR,"Dump ID {} in hyper command does not exist", arg[iarg+1]);
+   dumplist.emplace_back(idump);
+
+   [...]
+
+   if (dumpflag) for (auto idump : dumplist) idump->write();
+
+This change is **required** or else the code will not compile.
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 56fd7a1305..ee225b4a1f 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -13,6 +13,7 @@ Accelrys
 acceptor
 Acceptor
 acceptors
+accessor
 accomx
 accomy
 accomz

From 9bd45e70da6aaf59947aa159b6dfe05d7c6d16f5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 03:00:37 -0400
Subject: [PATCH 202/443] simplify and modernize

---
 src/modify.cpp | 34 ++++++++++++----------------------
 1 file changed, 12 insertions(+), 22 deletions(-)

diff --git a/src/modify.cpp b/src/modify.cpp
index aac08bb31e..90399abec4 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -797,7 +797,7 @@ int Modify::min_reset_ref()
 
 Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
 {
-  if (narg < 3) error->all(FLERR, "Illegal fix command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "fix", error);
 
   // cannot define fix before box exists unless style is in exception list
   // don't like this way of checking for exceptions by adding fixes to list,
@@ -988,7 +988,7 @@ Fix *Modify::replace_fix(const char *replaceID, int narg, char **arg, int trysuf
   // change ID, igroup, style of fix being replaced to match new fix
   // requires some error checking on arguments for new fix
 
-  if (narg < 3) error->all(FLERR, "Illegal replace_fix invocation");
+  if (narg < 3) error->all(FLERR, "Not enough arguments for replace_fix invocation");
   if (get_fix_by_id(arg[0])) error->all(FLERR, "Replace_fix ID {} is already in use", arg[0]);
 
   delete[] oldfix->id;
@@ -1026,16 +1026,11 @@ Fix *Modify::replace_fix(const std::string &oldfix, const std::string &fixcmd, i
 
 void Modify::modify_fix(int narg, char **arg)
 {
-  if (narg < 2) error->all(FLERR, "Illegal fix_modify command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
 
-  // lookup Fix ID
-
-  int ifix;
-  for (ifix = 0; ifix < nfix; ifix++)
-    if (strcmp(arg[0], fix[ifix]->id) == 0) break;
-  if (ifix == nfix) error->all(FLERR, "Could not find fix_modify ID {}", arg[0]);
-
-  fix[ifix]->modify_params(narg - 1, &arg[1]);
+  auto ifix = get_fix_by_id(arg[0]);
+  if (!ifix) error->all(FLERR, "Could not find fix_modify ID {}", arg[0]);
+  ifix->modify_params(narg - 1, &arg[1]);
 }
 
 /* ----------------------------------------------------------------------
@@ -1226,13 +1221,11 @@ int Modify::check_rigid_list_overlap(int *select)
 
 Compute *Modify::add_compute(int narg, char **arg, int trysuffix)
 {
-  if (narg < 3) error->all(FLERR, "Illegal compute command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "compute", error);
 
   // error check
 
-  for (int icompute = 0; icompute < ncompute; icompute++)
-    if (strcmp(arg[0], compute[icompute]->id) == 0)
-      error->all(FLERR, "Reuse of compute ID '{}'", arg[0]);
+  if (get_compute_by_id(arg[0])) error->all(FLERR, "Reuse of compute ID '{}'", arg[0]);
 
   // extend Compute list if necessary
 
@@ -1299,16 +1292,13 @@ Compute *Modify::add_compute(const std::string &computecmd, int trysuffix)
 
 void Modify::modify_compute(int narg, char **arg)
 {
-  if (narg < 2) error->all(FLERR, "Illegal compute_modify command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "compute_modify",error);
 
   // lookup Compute ID
 
-  int icompute;
-  for (icompute = 0; icompute < ncompute; icompute++)
-    if (strcmp(arg[0], compute[icompute]->id) == 0) break;
-  if (icompute == ncompute) error->all(FLERR, "Could not find compute_modify ID {}", arg[0]);
-
-  compute[icompute]->modify_params(narg - 1, &arg[1]);
+  auto icompute = get_compute_by_id(arg[0]);
+  if (!icompute) error->all(FLERR, "Could not find compute_modify ID {}", arg[0]);
+  icompute->modify_params(narg - 1, &arg[1]);
 }
 
 /* ----------------------------------------------------------------------

From c574ed51b5fa0c7659f9d04ce4258d278b513f4f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 03:04:58 -0400
Subject: [PATCH 203/443] modernize and simplify

---
 src/output.cpp | 11 ++++-------
 1 file changed, 4 insertions(+), 7 deletions(-)

diff --git a/src/output.cpp b/src/output.cpp
index 1e0d74bf20..b525510f61 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -792,16 +792,13 @@ Dump *Output::add_dump(int narg, char **arg)
 
 void Output::modify_dump(int narg, char **arg)
 {
-  if (narg < 1) utils::missing_cmd_args(FLERR, "dump_modify",error);
+  if (narg < 2) utils::missing_cmd_args(FLERR, "dump_modify",error);
 
   // find which dump it is
 
-  int idump;
-  for (idump = 0; idump < ndump; idump++)
-    if (strcmp(arg[0],dump[idump]->id) == 0) break;
-  if (idump == ndump) error->all(FLERR,"Could not find dump_modify ID: {}", arg[0]);
-
-  dump[idump]->modify_params(narg-1,&arg[1]);
+  auto idump = get_dump_by_id(arg[0]);
+  if (!idump) error->all(FLERR,"Could not find dump_modify ID: {}", arg[0]);
+  idump->modify_params(narg-1,&arg[1]);
 }
 
 /* ----------------------------------------------------------------------

From aab62d5ed9ef3ddb4e0ad727ba00507d5e2b9974 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 03:05:11 -0400
Subject: [PATCH 204/443] add get_dump_list() function

---
 src/output.cpp | 12 ++++++++++++
 src/output.h   |  2 ++
 2 files changed, 14 insertions(+)

diff --git a/src/output.cpp b/src/output.cpp
index b525510f61..1525d4630d 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -783,6 +783,7 @@ Dump *Output::add_dump(int narg, char **arg)
   next_dump[idump] = 0;
 
   ndump++;
+  dump_list = std::vector<Dump *>(dump, dump + ndump);
   return dump[idump];
 }
 
@@ -830,6 +831,7 @@ void Output::delete_dump(const std::string &id)
     ivar_dump[i-1] = ivar_dump[i];
   }
   ndump--;
+  dump_list = std::vector<Dump *>(dump, dump + ndump);
 }
 
 /* ----------------------------------------------------------------------
@@ -844,6 +846,16 @@ Dump *Output::get_dump_by_id(const std::string &id)
   return nullptr;
 }
 
+/* ----------------------------------------------------------------------
+   return list of dumps as vector
+------------------------------------------------------------------------- */
+
+const std::vector<Dump *> &Output::get_dump_list()
+{
+  dump_list = std::vector<Dump *>(dump, dump + ndump);
+  return dump_list;
+}
+
 /* ----------------------------------------------------------------------
    set thermo output frequency from input script
 ------------------------------------------------------------------------- */
diff --git a/src/output.h b/src/output.h
index 4f9bfc3c67..85b6886fce 100644
--- a/src/output.h
+++ b/src/output.h
@@ -84,6 +84,7 @@ class Output : protected Pointers {
   void modify_dump(int, char **);               // modify a Dump
   void delete_dump(const std::string &);        // delete a Dump from Dump list
   Dump *get_dump_by_id(const std::string &);    // find a Dump by ID
+  const std::vector<Dump *> &get_dump_list();   // get vector with all dumps
   int check_time_dumps(bigint);                 // check if any time dump is output now
 
   void set_thermo(int, char **);        // set thermo output freqquency
@@ -93,6 +94,7 @@ class Output : protected Pointers {
   void memory_usage();    // print out memory usage
 
  private:
+  std::vector<Dump *> dump_list;
   void calculate_next_dump(int, int, bigint);
 };
 

From 91b98484ad9926eb83b1635076a34108b3176714 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 03:45:36 -0400
Subject: [PATCH 205/443] modernize and simplify

---
 src/KOKKOS/comm_kokkos.cpp | 18 ++++++++--------
 src/comm.cpp               | 22 +++++++++----------
 src/group.cpp              | 25 +++++++++++-----------
 src/library.cpp            | 44 +++++++++-----------------------------
 4 files changed, 41 insertions(+), 68 deletions(-)

diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index fea5864225..527ac2c174 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -125,19 +125,19 @@ void CommKokkos::init()
   if (force->pair && (force->pair->execution_space == Host))
     check_reverse += force->pair->comm_reverse;
 
-  for (int i = 0; i < modify->nfix; i++) {
-    check_forward += modify->fix[i]->comm_forward;
-    check_reverse += modify->fix[i]->comm_reverse;
+  for (const auto &fix : modify->get_fix_list()) {
+    check_forward += fix->comm_forward;
+    check_reverse += fix->comm_reverse;
   }
 
-  for (int i = 0; i < modify->ncompute; i++) {
-    check_forward += modify->compute[i]->comm_forward;
-    check_reverse += modify->compute[i]->comm_reverse;
+  for (const auto &compute : modify->get_compute_list()) {
+    check_forward += compute->comm_forward;
+    check_reverse += compute->comm_reverse;
   }
 
-  for (int i = 0; i < output->ndump; i++) {
-    check_forward += output->dump[i]->comm_forward;
-    check_reverse += output->dump[i]->comm_reverse;
+  for (const auto &dump : output->get_dump_list()) {
+    check_forward += dump->comm_forward;
+    check_reverse += dump->comm_reverse;
   }
 
   if (force->newton == 0) check_reverse = 0;
diff --git a/src/comm.cpp b/src/comm.cpp
index 9f46031185..5175af28e5 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -222,18 +222,18 @@ void Comm::init()
   if (force->bond) maxreverse = MAX(maxreverse,force->bond->comm_reverse);
 
   for (const auto &fix : fix_list) {
-    maxforward = MAX(maxforward,fix->comm_forward);
-    maxreverse = MAX(maxreverse,fix->comm_reverse);
+    maxforward = MAX(maxforward, fix->comm_forward);
+    maxreverse = MAX(maxreverse, fix->comm_reverse);
   }
 
-  for (int i = 0; i < modify->ncompute; i++) {
-    maxforward = MAX(maxforward,modify->compute[i]->comm_forward);
-    maxreverse = MAX(maxreverse,modify->compute[i]->comm_reverse);
+  for (const auto &compute : modify->get_compute_list()) {
+    maxforward = MAX(maxforward,compute->comm_forward);
+    maxreverse = MAX(maxreverse,compute->comm_reverse);
   }
 
-  for (int i = 0; i < output->ndump; i++) {
-    maxforward = MAX(maxforward,output->dump[i]->comm_forward);
-    maxreverse = MAX(maxreverse,output->dump[i]->comm_reverse);
+  for (const auto &dump: output->get_dump_list()) {
+    maxforward = MAX(maxforward,dump->comm_forward);
+    maxreverse = MAX(maxreverse,dump->comm_reverse);
   }
 
   if (force->newton == 0) maxreverse = 0;
@@ -247,8 +247,7 @@ void Comm::init()
   maxexchange_atom = atom->avec->maxexchange;
 
   maxexchange_fix_dynamic = 0;
-  for (const auto &fix : fix_list)
-    if (fix->maxexchange_dynamic) maxexchange_fix_dynamic = 1;
+  for (const auto &fix : fix_list) if (fix->maxexchange_dynamic) maxexchange_fix_dynamic = 1;
 
   if ((mode == Comm::MULTI) && (neighbor->style != Neighbor::MULTI))
     error->all(FLERR,"Cannot use comm mode multi without multi-style neighbor lists");
@@ -270,8 +269,7 @@ void Comm::init()
 void Comm::init_exchange()
 {
   maxexchange_fix = 0;
-  for (const auto &fix : modify->get_fix_list())
-    maxexchange_fix += fix->maxexchange;
+  for (const auto &fix : modify->get_fix_list()) maxexchange_fix += fix->maxexchange;
 
   maxexchange = maxexchange_atom + maxexchange_fix;
   bufextra = maxexchange + BUFEXTRA;
diff --git a/src/group.cpp b/src/group.cpp
index 41c24b8f48..4179797d35 100644
--- a/src/group.cpp
+++ b/src/group.cpp
@@ -101,22 +101,21 @@ void Group::assign(int narg, char **arg)
   // clear mask of each atom assigned to this group
 
   if (strcmp(arg[1],"delete") == 0) {
-    if (narg != 2) error->all(FLERR,"Illegal group command");
+    if (narg != 2) error->all(FLERR,"Illegal group command: too many arguments");
     int igroup = find(arg[0]);
-    if (igroup == -1) error->all(FLERR,"Could not find group delete group ID");
+    if (igroup == -1) error->all(FLERR,"Could not find group delete group ID {}",arg[0]);
     if (igroup == 0) error->all(FLERR,"Cannot delete group all");
-    for (const auto &fix : modify->get_fix_list())
-      if (fix->igroup == igroup)
-        error->all(FLERR,"Cannot delete group currently used by a fix");
-    for (i = 0; i < modify->ncompute; i++)
-      if (modify->compute[i]->igroup == igroup)
-        error->all(FLERR,"Cannot delete group currently used by a compute");
-    for (i = 0; i < output->ndump; i++)
-      if (output->dump[i]->igroup == igroup)
-        error->all(FLERR,"Cannot delete group currently used by a dump");
+    for (const auto &i : modify->get_fix_list())
+      if (i->igroup == igroup)
+        error->all(FLERR,"Cannot delete group {} currently used by fix ID {}",arg[0],i->id);
+    for (const auto &i : modify->get_compute_list())
+      if (i->igroup == igroup)
+        error->all(FLERR,"Cannot delete group {} currently used by compute ID {}",arg[0],i->id);
+    for (const auto &i : output->get_dump_list())
+      if (i->igroup == igroup)
+        error->all(FLERR,"Cannot delete group {} currently used by dump ID {}",arg[0],i->id);
     if (atom->firstgroupname && strcmp(arg[0],atom->firstgroupname) == 0)
-      error->all(FLERR,
-                 "Cannot delete group currently used by atom_modify first");
+      error->all(FLERR,"Cannot delete group {} currently used by atom_modify first",arg[0]);
 
     int *mask = atom->mask;
     int nlocal = atom->nlocal;
diff --git a/src/library.cpp b/src/library.cpp
index 584504599e..8692c35848 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -4761,43 +4761,19 @@ int lammps_has_id(void *handle, const char *category, const char *name) {
   auto lmp = (LAMMPS *) handle;
 
   if (strcmp(category,"compute") == 0) {
-    int ncompute = lmp->modify->ncompute;
-    Compute **compute = lmp->modify->compute;
-    for (int i=0; i < ncompute; ++i) {
-      if (strcmp(name,compute[i]->id) == 0) return 1;
-    }
+    if (lmp->modify->get_compute_by_id(name)) return 1;
   } else if (strcmp(category,"dump") == 0) {
-    int ndump = lmp->output->ndump;
-    Dump **dump = lmp->output->dump;
-    for (int i=0; i < ndump; ++i) {
-      if (strcmp(name,dump[i]->id) == 0) return 1;
-    }
+    if (lmp->output->get_dump_by_id(name)) return 1;
   } else if (strcmp(category,"fix") == 0) {
-    for (auto &ifix : lmp->modify->get_fix_list()) {
-      if (strcmp(name,ifix->id) == 0) return 1;
-    }
+    if (lmp->modify->get_fix_by_id(name)) return 1;
   } else if (strcmp(category,"group") == 0) {
-    int ngroup = lmp->group->ngroup;
-    char **groups = lmp->group->names;
-    for (int i=0; i < ngroup; ++i) {
-      if (strcmp(groups[i],name) == 0) return 1;
-    }
+    if (lmp->group->find(name) >= 0) return 1;
   } else if (strcmp(category,"molecule") == 0) {
-    int nmolecule = lmp->atom->nmolecule;
-    Molecule **molecule = lmp->atom->molecules;
-    for (int i=0; i < nmolecule; ++i) {
-      if (strcmp(name,molecule[i]->id) == 0) return 1;
-    }
+    if (lmp->atom->find_molecule(name) >= 0) return 1;
   } else if (strcmp(category,"region") == 0) {
-    for (auto &reg : lmp->domain->get_region_list()) {
-      if (strcmp(name,reg->id) == 0) return 1;
-    }
+    if (lmp->domain->get_region_by_id(name)) return 1;
   } else if (strcmp(category,"variable") == 0) {
-    int nvariable = lmp->input->variable->nvar;
-    char **varnames = lmp->input->variable->names;
-    for (int i=0; i < nvariable; ++i) {
-      if (strcmp(name,varnames[i]) == 0) return 1;
-    }
+    if (lmp->input->variable->find(name) >= 0) return 1;
   }
   return 0;
 }
@@ -4823,11 +4799,11 @@ categories.
 int lammps_id_count(void *handle, const char *category) {
   auto lmp = (LAMMPS *) handle;
   if (strcmp(category,"compute") == 0) {
-    return lmp->modify->ncompute;
+    return lmp->modify->get_compute_list().size();
   } else if (strcmp(category,"dump") == 0) {
-    return lmp->output->ndump;
+    return lmp->output->get_dump_list().size();
   } else if (strcmp(category,"fix") == 0) {
-    return lmp->modify->nfix;
+    return lmp->modify->get_fix_list().size();
   } else if (strcmp(category,"group") == 0) {
     return lmp->group->ngroup;
   } else if (strcmp(category,"molecule") == 0) {

From 2eb6ff1111a74b033bd990b0f83630bfbb6a66fc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 03:45:56 -0400
Subject: [PATCH 206/443] allow const char * argument

---
 src/atom.cpp | 5 ++---
 src/atom.h   | 2 +-
 2 files changed, 3 insertions(+), 4 deletions(-)

diff --git a/src/atom.cpp b/src/atom.cpp
index 91b72841f0..8981993ec8 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -1891,11 +1891,10 @@ void Atom::add_molecule(int narg, char **arg)
    return -1 if does not exist
 ------------------------------------------------------------------------- */
 
-int Atom::find_molecule(char *id)
+int Atom::find_molecule(const char *id)
 {
   if (id == nullptr) return -1;
-  int imol;
-  for (imol = 0; imol < nmolecule; imol++)
+  for (int imol = 0; imol < nmolecule; imol++)
     if (strcmp(id,molecules[imol]->id) == 0) return imol;
   return -1;
 }
diff --git a/src/atom.h b/src/atom.h
index df43898dbf..b9f8536171 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -344,7 +344,7 @@ class Atom : protected Pointers {
   int shape_consistency(int, double &, double &, double &);
 
   void add_molecule(int, char **);
-  int find_molecule(char *);
+  int find_molecule(const char *);
   void add_molecule_atom(class Molecule *, int, int, tagint);
 
   void first_reorder();

From f9352e6ad7ecf7076d41c4b452fbb59ea54e53ba Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 03:56:29 -0400
Subject: [PATCH 207/443] update unit test for groups

---
 unittest/commands/test_groups.cpp | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp
index b0706ea775..a5c1a50f41 100644
--- a/unittest/commands/test_groups.cpp
+++ b/unittest/commands/test_groups.cpp
@@ -122,13 +122,13 @@ TEST_F(GroupTest, EmptyDelete)
     TEST_FAILURE(".*ERROR: Illegal group command.*", command("group new2 delete xxx"););
     TEST_FAILURE(".*ERROR: Cannot delete group all.*", command("group all delete"););
     TEST_FAILURE(".*ERROR: Could not find group delete.*", command("group new0 delete"););
-    TEST_FAILURE(".*ERROR: Cannot delete group currently used by a fix.*",
+    TEST_FAILURE(".*ERROR: Cannot delete group new2 currently used by fix.*",
                  command("group new2 delete"););
-    TEST_FAILURE(".*ERROR: Cannot delete group currently used by a compute.*",
+    TEST_FAILURE(".*ERROR: Cannot delete group new3 currently used by compute.*",
                  command("group new3 delete"););
-    TEST_FAILURE(".*ERROR: Cannot delete group currently used by a dump.*",
+    TEST_FAILURE(".*ERROR: Cannot delete group new4 currently used by dump.*",
                  command("group new4 delete"););
-    TEST_FAILURE(".*ERROR: Cannot delete group currently used by atom_modify.*",
+    TEST_FAILURE(".*ERROR: Cannot delete group new5 currently used by atom_modify.*",
                  command("group new5 delete"););
 }
 

From d41d5960e49eaf375fed10b89ed610b59299929f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 04:07:49 -0400
Subject: [PATCH 208/443] simplify and modernize

---
 src/H5MD/dump_h5md.cpp | 13 ++++---------
 src/H5MD/dump_h5md.h   |  2 +-
 2 files changed, 5 insertions(+), 10 deletions(-)

diff --git a/src/H5MD/dump_h5md.cpp b/src/H5MD/dump_h5md.cpp
index 1ee2bd2a54..2bb5af3043 100644
--- a/src/H5MD/dump_h5md.cpp
+++ b/src/H5MD/dump_h5md.cpp
@@ -73,7 +73,7 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
   format_default = nullptr;
   flush_flag = 0;
   unwrap_flag = 0;
-  datafile_from_dump = -1;
+  other_dump = nullptr;
   author_name = nullptr;
 
   every_dump = utils::inumeric(FLERR,arg[3],false,lmp);
@@ -141,11 +141,8 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
       }
       if (box_is_set||create_group_is_set)
         error->all(FLERR, "Cannot set file_from in dump h5md after box or create_group");
-      int idump;
-      for (idump = 0; idump < output->ndump; idump++)
-        if (strcmp(arg[iarg+1],output->dump[idump]->id) == 0) break;
-      if (idump == output->ndump) error->all(FLERR,"Cound not find dump_modify ID");
-      datafile_from_dump = idump;
+      other_dump = dynamic_cast<DumpH5MD *>(output->get_dump_by_id(arg[iarg+1]));
+      if (!other_dump) error->all(FLERR,"Cound not find dump_modify H5MD dump ID {}", arg[iarg+1]);
       do_box=false;
       create_group=false;
       iarg+=2;
@@ -262,7 +259,7 @@ void DumpH5MD::openfile()
   }
 
   if (me == 0) {
-    if (datafile_from_dump<0) {
+    if (!other_dump) {
       if (author_name==nullptr) {
         datafile = h5md_create_file(filename, "N/A", nullptr, "lammps", LAMMPS_VERSION);
       } else {
@@ -296,8 +293,6 @@ void DumpH5MD::openfile()
         h5md_write_string_attribute(particles_data.group, "charge", "type", "effective");
       }
     } else {
-      DumpH5MD* other_dump;
-      other_dump=(DumpH5MD*)output->dump[datafile_from_dump];
       datafile = other_dump->datafile;
       group_name_length = strlen(group->names[igroup]);
       group_name = new char[group_name_length];
diff --git a/src/H5MD/dump_h5md.h b/src/H5MD/dump_h5md.h
index 6634cdb8ae..e33f64f54a 100644
--- a/src/H5MD/dump_h5md.h
+++ b/src/H5MD/dump_h5md.h
@@ -35,9 +35,9 @@ class DumpH5MD : public Dump {
   int natoms, ntotal;
   int unwrap_flag;    // 1 if atom coords are unwrapped, 0 if no
   h5md_file datafile;
-  int datafile_from_dump;
   h5md_particles_group particles_data;
   char *author_name;
+  DumpH5MD *other_dump;
 
   bool do_box;
   bool create_group;

From af1c7721579284d1777080d3b5ebbd0c72b58dfd Mon Sep 17 00:00:00 2001
From: Jiancheng Chen <2742581175@qq.com>
Date: Thu, 11 Aug 2022 19:08:11 +0800
Subject: [PATCH 209/443] made some changes on minimize.cpp

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

diff --git a/src/minimize.cpp b/src/minimize.cpp
index e9c6ec25b3..f4743d1815 100644
--- a/src/minimize.cpp
+++ b/src/minimize.cpp
@@ -31,7 +31,7 @@ Minimize::Minimize(LAMMPS *lmp) : Command(lmp) {}
 
 void Minimize::command(int narg, char **arg)
 {
-  if (narg != 4) error->all(FLERR, "Illegal minimize command");
+  if (narg != 4) error->all(FLERR,"Illegal minimize command: expected 4 arguments but found {}", narg);
 
   if (domain->box_exist == 0)
     error->all(FLERR, "Minimize command before simulation box is defined");
@@ -44,7 +44,8 @@ void Minimize::command(int narg, char **arg)
   update->nsteps = utils::inumeric(FLERR, arg[2], false, lmp);
   update->max_eval = utils::inumeric(FLERR, arg[3], false, lmp);
 
-  if (update->etol < 0.0 || update->ftol < 0.0) error->all(FLERR, "Illegal minimize command");
+  if (update->etol < 0.0) error->all(FLERR, "Illegal minimize energy tolerance: {}", update->etol);
+  if (update->ftol < 0.0) error->all(FLERR, "Illegal minimize force tolerance: {}", update->ftol);
 
   if (lmp->citeme) lmp->citeme->flush();
   update->whichflag = 2;

From 0c9964dd0e293623cb49ff55ec765ae869bae390 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 07:54:36 -0400
Subject: [PATCH 210/443] accept 'neigh_modify every 1 delay 0' regardless of
 "check" setting

downgrade the "WARNING" message to a regular output
(and thus be less confusing to new LAMMPS users).
---
 src/min.cpp | 37 ++++++++++++++++++-------------------
 1 file changed, 18 insertions(+), 19 deletions(-)

diff --git a/src/min.cpp b/src/min.cpp
index 1adb88184a..d00c0deca4 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -94,13 +94,13 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
 
 Min::~Min()
 {
-  delete [] elist_global;
-  delete [] elist_atom;
-  delete [] vlist_global;
-  delete [] vlist_atom;
-  delete [] cvlist_atom;
+  delete[] elist_global;
+  delete[] elist_atom;
+  delete[] vlist_global;
+  delete[] vlist_atom;
+  delete[] cvlist_atom;
 
-  delete [] fextra;
+  delete[] fextra;
 
   memory->sfree(xextra_atom);
   memory->sfree(fextra_atom);
@@ -128,7 +128,7 @@ void Min::init()
   // can then add vectors to fix_minimize in setup()
 
   nextra_global = 0;
-  delete [] fextra;
+  delete[] fextra;
   fextra = nullptr;
 
   nextra_atom = 0;
@@ -182,16 +182,15 @@ void Min::init()
   neigh_delay = neighbor->delay;
   neigh_dist_check = neighbor->dist_check;
 
-  if (neigh_every != 1 || neigh_delay != 0 || neigh_dist_check != 1) {
+  if ((neigh_every != 1) || (neigh_delay != 0)) {
     if (comm->me == 0)
-      error->warning(FLERR, "Using 'neigh_modify every 1 delay 0 check"
-                     " yes' setting during minimization");
+      utils::logmesg(lmp, "Switching to 'neigh_modify every 1 delay 0 check yes' "
+                     "setting during minimization\n");
+    neighbor->every = 1;
+    neighbor->delay = 0;
+    neighbor->dist_check = 1;
   }
 
-  neighbor->every = 1;
-  neighbor->delay = 0;
-  neighbor->dist_check = 1;
-
   niter = neval = 0;
 
   // store timestep size (important for variable timestep minimizer)
@@ -751,11 +750,11 @@ void Min::modify_params(int narg, char **arg)
 
 void Min::ev_setup()
 {
-  delete [] elist_global;
-  delete [] elist_atom;
-  delete [] vlist_global;
-  delete [] vlist_atom;
-  delete [] cvlist_atom;
+  delete[] elist_global;
+  delete[] elist_atom;
+  delete[] vlist_global;
+  delete[] vlist_atom;
+  delete[] cvlist_atom;
   elist_global = elist_atom = nullptr;
   vlist_global = vlist_atom = cvlist_atom = nullptr;
 

From 871a6d5cf7997853f8cc78e78944d8c7563769fe Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 07:54:47 -0400
Subject: [PATCH 211/443] more consistent output format

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

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index b6b095ddf4..809a0f7a37 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1720,7 +1720,7 @@ void Neighbor::print_pairwise_info()
   }
 
   std::string out = "Neighbor list info ...\n";
-  out += fmt::format("  update every {} steps, delay {} steps, check {}\n",
+  out += fmt::format("  update: every = {} steps, delay = {} steps, check = {}\n",
                      every,delay,dist_check ? "yes" : "no");
   out += fmt::format("  max neighbors/atom: {}, page size: {}\n",
                      oneatom, pgsize);

From 0b38cbea2d45a3179f943aea5dfc4773290d0b39 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 09:46:22 -0400
Subject: [PATCH 212/443] add get_dump_by_index() function

---
 src/output.cpp |  2 +-
 src/output.h   | 17 +++++++++++------
 2 files changed, 12 insertions(+), 7 deletions(-)

diff --git a/src/output.cpp b/src/output.cpp
index 1525d4630d..4035de3529 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -839,7 +839,7 @@ void Output::delete_dump(const std::string &id)
    return pointer to dump
 ------------------------------------------------------------------------- */
 
-Dump *Output::get_dump_by_id(const std::string &id)
+Dump *Output::get_dump_by_id(const std::string &id) const
 {
   if (id.empty()) return nullptr;
   for (int idump = 0; idump < ndump; idump++) if (id == dump[idump]->id) return dump[idump];
diff --git a/src/output.h b/src/output.h
index 85b6886fce..adbfd1b165 100644
--- a/src/output.h
+++ b/src/output.h
@@ -80,12 +80,17 @@ class Output : protected Pointers {
   void reset_timestep(bigint);    // reset output which depends on timestep
   void reset_dt();                // reset output which depends on timestep size
 
-  Dump *add_dump(int, char **);                 // add a Dump to Dump list
-  void modify_dump(int, char **);               // modify a Dump
-  void delete_dump(const std::string &);        // delete a Dump from Dump list
-  Dump *get_dump_by_id(const std::string &);    // find a Dump by ID
-  const std::vector<Dump *> &get_dump_list();   // get vector with all dumps
-  int check_time_dumps(bigint);                 // check if any time dump is output now
+  Dump *add_dump(int, char **);                       // add a Dump to Dump list
+  void modify_dump(int, char **);                     // modify a Dump
+  void delete_dump(const std::string &);              // delete a Dump from Dump list
+  Dump *get_dump_by_id(const std::string &) const;    // find a Dump by ID
+  Dump *get_dump_by_index(int idx) const              // find a Dump by index in Dump list
+  {
+    return ((idx >= 0) && (idx < ndump)) ? dump[idx] : nullptr;
+  }
+
+  const std::vector<Dump *> &get_dump_list();    // get vector with all dumps
+  int check_time_dumps(bigint);                  // check if any time dump is output now
 
   void set_thermo(int, char **);        // set thermo output freqquency
   void create_thermo(int, char **);     // create a thermo style

From 0e2b51010ce1ad9e75982f46ed0fd9b75a62eee0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 09:46:34 -0400
Subject: [PATCH 213/443] simplify

---
 src/info.cpp    | 37 ++++++-------------------------------
 src/library.cpp |  6 ++++--
 2 files changed, 10 insertions(+), 33 deletions(-)

diff --git a/src/info.cpp b/src/info.cpp
index fd8c233868..dc59bdadee 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -887,42 +887,17 @@ bool Info::is_defined(const char *category, const char *name)
   if ((category == nullptr) || (name == nullptr)) return false;
 
   if (strcmp(category,"compute") == 0) {
-    int ncompute = modify->ncompute;
-    Compute **compute = modify->compute;
-    for (int i=0; i < ncompute; ++i) {
-      if (strcmp(compute[i]->id,name) == 0)
-        return true;
-    }
+    if (modify->get_compute_by_id(name)) return true;
   } else if (strcmp(category,"dump") == 0) {
-    int ndump = output->ndump;
-    Dump **dump = output->dump;
-    for (int i=0; i < ndump; ++i) {
-      if (strcmp(dump[i]->id,name) == 0)
-        return true;
-    }
+    if (output->get_dump_by_id(name)) return true;
   } else if (strcmp(category,"fix") == 0) {
-    for (const auto &fix : modify->get_fix_list()) {
-      if (strcmp(fix->id,name) == 0)
-        return true;
-    }
+    if (modify->get_fix_by_id(name)) return true;
   } else if (strcmp(category,"group") == 0) {
-    int ngroup = group->ngroup;
-    char **names = group->names;
-    for (int i=0; i < ngroup; ++i) {
-      if (strcmp(names[i],name) == 0)
-        return true;
-    }
+    if (group->find(name) >= 0) return true;
   } else if (strcmp(category,"region") == 0) {
-    for (auto &reg : domain->get_region_list())
-      if (strcmp(reg->id,name) == 0) return true;
+    if (domain->get_region_by_id(name)) return true;
   } else if (strcmp(category,"variable") == 0) {
-    int nvar = input->variable->nvar;
-    char **names = input->variable->names;
-
-    for (int i=0; i < nvar; ++i) {
-      if (strcmp(names[i],name) == 0)
-        return true;
-    }
+    if (input->variable->find(name) >= 0) return true;
   } else error->all(FLERR,"Unknown category for info is_defined(): {}", category);
 
   return false;
diff --git a/src/library.cpp b/src/library.cpp
index 8692c35848..771508ff1b 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -4841,6 +4841,7 @@ set to an empty string, otherwise 1.
  */
 int lammps_id_name(void *handle, const char *category, int idx, char *buffer, int buf_size) {
   auto lmp = (LAMMPS *) handle;
+  if (idx < 0) return 0;
 
   if (strcmp(category,"compute") == 0) {
     auto icompute = lmp->modify->get_compute_by_index(idx);
@@ -4849,8 +4850,9 @@ int lammps_id_name(void *handle, const char *category, int idx, char *buffer, in
       return 1;
     }
   } else if (strcmp(category,"dump") == 0) {
-    if ((idx >=0) && (idx < lmp->output->ndump)) {
-      strncpy(buffer, lmp->output->dump[idx]->id, buf_size);
+    auto idump = lmp->output->get_dump_by_index(idx);
+    if (idump) {
+      strncpy(buffer, idump->id, buf_size);
       return 1;
     }
   } else if (strcmp(category,"fix") == 0) {

From e5219e6a1053c6f1469032a55a3c7ff5d451a986 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 22:50:57 -0400
Subject: [PATCH 214/443] fix bug in energy tally for 4-atom angle term

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

diff --git a/src/angle.cpp b/src/angle.cpp
index 8581095dca..757da3c56f 100644
--- a/src/angle.cpp
+++ b/src/angle.cpp
@@ -382,6 +382,7 @@ void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
         if (i < nlocal) energy += eanglefourth;
         if (j < nlocal) energy += eanglefourth;
         if (k < nlocal) energy += eanglefourth;
+        if (m < nlocal) energy += eanglefourth;
       }
     }
     if (eflag_atom) {

From 1c63159a80008c45d5a5a76caa826dee64a01f2e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 22:54:42 -0400
Subject: [PATCH 215/443] add test input for amoeba angle style

---
 unittest/force-styles/tests/angle-amoeba.yaml | 93 +++++++++++++++++++
 1 file changed, 93 insertions(+)
 create mode 100644 unittest/force-styles/tests/angle-amoeba.yaml

diff --git a/unittest/force-styles/tests/angle-amoeba.yaml b/unittest/force-styles/tests/angle-amoeba.yaml
new file mode 100644
index 0000000000..2a0bf8266e
--- /dev/null
+++ b/unittest/force-styles/tests/angle-amoeba.yaml
@@ -0,0 +1,93 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Aug 11 22:52:48 2022
+epsilon: 7.5e-13
+skip_tests:
+prerequisites: ! |
+  atom full
+  angle amoeba
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+angle_style: amoeba
+angle_coeff: ! |
+  1  0 0 110.7 75.2 -60.3209966714 13.8245541012 -9.90110754559 17.8291669244
+  2  0 0 112.8 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
+  3  1 0 124.2 77.0 -61.7648503151 14.1554609813 -10.1381021411 18.2559288987
+  4  0 1 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+  * ba 0.0 0.0 0.0 0.0
+  3 ba 18.7 18.7 1.345 1.2255
+  * ub 0.0 0.0
+  4 ub -7.6 1.5537
+equilibrium: 4 1.9320794819577227 1.9687313962496038 2.1676989309769574 1.8936822384138474
+extract: ! |
+  k 1
+  theta0 1
+natoms: 29
+init_energy: 22.644137017730763
+init_stress: ! |2-
+   8.0069830735080359e+01 -3.5631299059590688e+01  7.6225655947646445e+01  8.1736120667827365e+01  7.2013465899412790e+00  8.2262594357983385e+00
+init_forces: ! |2
+    1  2.3382397112473193e+01  2.6204280671595143e+01 -1.5273268962903451e+01
+    2  2.8209513407772366e+00  1.6180653500333166e+00 -4.0635641745598532e+00
+    3  2.8205279228337088e+00  2.5620101328184489e+01  4.3936577797739943e+01
+    4 -1.2638776805162639e+01 -1.3824805898242573e+01 -2.7317073537337189e+00
+    5 -2.5318239676435695e+01 -3.6262174062144588e+01 -9.5374679912363387e+00
+    6  6.3391009949330922e+01 -6.3772237406253097e+01 -5.8208287129770724e+01
+    7 -3.6557895688904566e+01  3.1826217417087904e+01 -1.2670905174746963e+01
+    8 -1.5229551211725893e+01 -2.2958155347116126e+01  1.1237818154548843e+02
+    9 -1.6817328803426232e+01  1.5371106267701142e+01  1.2141766414689670e-02
+   10  1.1424627870708282e+01  6.6710337921066838e+01 -8.8934773100398303e+01
+   11 -2.5989138685150749e+01 -1.2080151842281184e+01  1.3756692094988685e+01
+   12  2.9484036274487888e+00 -2.6956725547118825e+01  1.3659548663471837e+00
+   13  7.6630957609105295e+00 -4.5232010123397659e-01  6.5992987259825964e-01
+   14  1.1757288017944422e+01  9.7442493963408028e-01 -1.0737391586165961e+01
+   15  3.8766112312455707e+00  1.9953781155447081e+00  1.3141163967261480e+01
+   16  7.5673722277475952e-01  1.0089631915364025e+01  6.6009821803335491e+00
+   17  1.7092808143583640e+00 -4.1029737218213205e+00  1.0305741382343113e+01
+   18  2.2622995030459014e-01  2.3640960446027819e+00 -9.5942668204409394e+00
+   19 -2.7700202360114194e+00 -3.4508829432412442e+00  4.1088146046715197e+00
+   20  2.5437902857068293e+00  1.0867868986384621e+00  5.4854522157694205e+00
+   21  4.3865679328137528e+00  5.4912582616909633e+00 -1.6410813967282582e+01
+   22 -7.8112031248549751e+00 -5.3256741299179602e+00  5.8014508405675151e+00
+   23  3.4246351920412228e+00 -1.6558413177300335e-01  1.0609363126715067e+01
+   24 -1.9374085120147231e+00  7.5308216974441722e+00 -4.4835623765578756e+00
+   25 -1.5540790984197876e+00 -5.2067531942101803e+00  8.5153237332029730e-01
+   26  3.4914876104345107e+00 -2.3240685032339918e+00  3.6320300032375781e+00
+   27 -5.9599288325694122e-01  4.8926346836550785e+00 -1.6665937663582100e+00
+   28 -1.3031739154729478e+00 -2.9253781755851911e+00  6.7956287476963473e-02
+   29  1.8991667987298890e+00 -1.9672565080698869e+00  1.5986374788812465e+00
+run_energy: 22.380727842122464
+run_stress: ! |2-
+   7.8597987795633571e+01 -3.4887289062092741e+01  7.7347944799275737e+01  8.0647386752920923e+01  6.7873579906334367e+00  7.0294127972048663e+00
+run_forces: ! |2
+    1  2.3157700819473931e+01  2.6395468155142254e+01 -1.4969298818384196e+01
+    2  2.8210244533699114e+00  1.4842855299208813e+00 -4.1994598890465529e+00
+    3  3.1511464912249090e+00  2.5121528571026332e+01  4.3618723572107740e+01
+    4 -1.2695217881113633e+01 -1.3575899068093007e+01 -2.6037244885350384e+00
+    5 -2.5380002626351260e+01 -3.6100629796588883e+01 -9.5049535548234338e+00
+    6  6.3417572946070585e+01 -6.3756617039179083e+01 -5.8243802460052855e+01
+    7 -3.6560702644605783e+01  3.1841587319998514e+01 -1.2689042533225763e+01
+    8 -1.5075539964575132e+01 -2.2832143583680168e+01  1.1220261221784521e+02
+    9 -1.6853170916746738e+01  1.5393757696980394e+01  2.7277430873688946e-02
+   10  1.1482694974719493e+01  6.6222694352494500e+01 -8.8673285934665799e+01
+   11 -2.5960852327589720e+01 -1.1996244977812598e+01  1.3718630701942040e+01
+   12  2.6216265031958366e+00 -2.6923219090449791e+01  1.6509053842148562e+00
+   13  7.6303908784314176e+00 -5.7702019180687059e-01  7.5541387871171439e-01
+   14  1.1763946667622841e+01  1.2422516956395069e+00 -1.0768935951092585e+01
+   15  3.9373239374008793e+00  2.1265452001019347e+00  1.2829156696801157e+01
+   16  8.4306483419547407e-01  1.0025669155875587e+01  6.5412499198499514e+00
+   17  1.6989938552769841e+00 -4.0920139295695144e+00  1.0308533827479888e+01
+   18  2.1106220929605124e-01  2.1200230965597004e+00 -8.5696345630789690e+00
+   19 -2.4682411459671947e+00 -3.0814598821874664e+00  3.6790252036755056e+00
+   20  2.2571789366711434e+00  9.6143678562776613e-01  4.8906093594034639e+00
+   21  4.1571999006730964e+00  5.1675917275108123e+00 -1.5533872925947044e+01
+   22 -7.3767098713413146e+00 -5.0117529432961323e+00  5.5029424676210486e+00
+   23  3.2195099706682182e+00 -1.5583878421468000e-01  1.0030930458325996e+01
+   24 -1.7862735784504773e+00  6.9342611925143895e+00 -4.1242111134384931e+00
+   25 -1.4199834587465987e+00 -4.7929499240605757e+00  7.8441305057066435e-01
+   26  3.2062570371970760e+00 -2.1413112684538138e+00  3.3397980628678292e+00
+   27 -5.7750756133737324e-01  4.7034301715431095e+00 -1.5928666568414294e+00
+   28 -1.2479826292102141e+00 -2.8122463433553637e+00  6.1142723852605441e-02
+   29  1.8254901905475873e+00 -1.8911838281877453e+00  1.5317239329888239e+00
+...

From c869a7aac24ea5faefde20293a2ca69d9a3400b9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Aug 2022 23:36:25 -0400
Subject: [PATCH 216/443] update OpenMP suppressions for gcc-12

---
 tools/valgrind/OpenMP.supp | 24 +++++++++++++++++-------
 tools/valgrind/README      |  2 +-
 2 files changed, 18 insertions(+), 8 deletions(-)

diff --git a/tools/valgrind/OpenMP.supp b/tools/valgrind/OpenMP.supp
index 15531fa8ec..0227818262 100644
--- a/tools/valgrind/OpenMP.supp
+++ b/tools/valgrind/OpenMP.supp
@@ -81,7 +81,7 @@
    obj:*
 }
 {
-   OpnMP_init_part7
+   OpenMP_init_part7
    Memcheck:Leak
    match-leak-kinds: reachable
    fun:malloc
@@ -91,7 +91,7 @@
    obj:*
 }
 {
-   OpnMP_init_part8
+   OpenMP_init_part8
    Memcheck:Leak
    match-leak-kinds: reachable
    fun:malloc
@@ -101,7 +101,7 @@
    obj:*
 }
 {
-   OpnMP_init_part9
+   OpenMP_init_part9
    Memcheck:Leak
    match-leak-kinds: possible
    fun:calloc
@@ -113,7 +113,7 @@
    obj:*
 }
 {
-   OpnMP_init_part10
+   OpenMP_init_part10
    Memcheck:Leak
    match-leak-kinds: reachable
    fun:malloc
@@ -124,7 +124,7 @@
    obj:*
 }
 {
-   OpnMP_init_part11
+   OpenMP_init_part11
    Memcheck:Leak
    match-leak-kinds: possible
    fun:calloc
@@ -135,7 +135,7 @@
    obj:*
 }
 {
-   OpnMP_open_part1
+   OpenMP_open_part1
    Memcheck:Leak
    match-leak-kinds: reachable
    fun:malloc
@@ -149,7 +149,7 @@
    fun:_dl_open
 }
 {
-   OpnMP_open_part2
+   OpenMP_open_part2
    Memcheck:Leak
    match-leak-kinds: reachable
    fun:calloc
@@ -162,3 +162,13 @@
    ...
    fun:_dl_open
 }
+{
+   OpenMP_team_part1
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:memalign
+   fun:gomp_aligned_alloc
+   fun:gomp_new_team
+   fun:GOMP_parallel
+}
+
diff --git a/tools/valgrind/README b/tools/valgrind/README
index 8a32f7928c..63c440f7b2 100644
--- a/tools/valgrind/README
+++ b/tools/valgrind/README
@@ -14,5 +14,5 @@ valgrind --show-leak-kinds=all --track-origins=yes \
    --suppressions=/path/to/lammps/tools/valgrind/readline.supp \
     lmp -in in.melt
 
-Last update: 2021-08-04
+Last update: 2022-08-11
 

From 6d624b782d22120f05be28cc23c180135a2886c4 Mon Sep 17 00:00:00 2001
From: Jiancheng Chen <2742581175@qq.com>
Date: Fri, 12 Aug 2022 12:12:22 +0800
Subject: [PATCH 217/443] made some changes on neighbor.cpp

---
 src/neighbor.cpp | 82 ++++++++++++++++++++++--------------------------
 1 file changed, 37 insertions(+), 45 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index b6b095ddf4..1a7516cbce 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1164,7 +1164,6 @@ void Neighbor::morph_unique()
 
       if (irq->cutoff != cutneighmax) {
         irq->unique = 1;
-
       } else {
         irq->cut = 0;
         irq->cutoff = 0.0;
@@ -1808,7 +1807,6 @@ void Neighbor::print_pairwise_info()
     out += "      ";
     if (lists[i]->bin_method == 0) out += "bin: none\n";
     else out += fmt::format("bin: {}\n",binnames[lists[i]->bin_method-1]);
-
   }
   utils::logmesg(lmp,out);
 }
@@ -2582,60 +2580,58 @@ void Neighbor::modify_params(int narg, char **arg)
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"every") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) error->all(FLERR, "Invalid every keyword: expected 1 every argument");
       every = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (every <= 0) error->all(FLERR,"Illegal neigh_modify command");
+      if (every <= 0) error->all(FLERR, "Invalid every argument: {}", every);
       iarg += 2;
     } else if (strcmp(arg[iarg],"delay") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) error->all(FLERR, "Invalid delay keyword: expected 1 delay argument");
       delay = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (delay < 0) error->all(FLERR,"Illegal neigh_modify command");
+      if (delay < 0) error->all(FLERR, "Invalid delay argument: {}", delay);
       iarg += 2;
     } else if (strcmp(arg[iarg],"check") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) error->all(FLERR, "Invalid check keyword: expected 1 check argument");
       dist_check = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"once") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) error->all(FLERR, "Invalid once keyword: expected 1 once argument");
       build_once = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"page") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) error->all(FLERR, "Invalid page keyword: expected 1 page argument");
       old_pgsize = pgsize;
       pgsize = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"one") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) error->all(FLERR, "Invalid one keyword: expected 1 one argument");
       old_oneatom = oneatom;
       oneatom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"binsize") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) error->all(FLERR, "Invalid binsize keyword: expected 1 binsize argument");
       binsize_user = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (binsize_user <= 0.0) binsizeflag = 0;
       else binsizeflag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"cluster") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) error->all(FLERR, "Invalid cluster keyword: expected 1 cluster argument");
       cluster_check = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
-
     } else if (strcmp(arg[iarg],"include") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) error->all(FLERR, "Invalid include keyword: expected 1 include argument");
       includegroup = group->find(arg[iarg+1]);
-      if (includegroup < 0)
-        error->all(FLERR,"Invalid group ID in neigh_modify command");
-      if (includegroup && (atom->firstgroupname == nullptr ||
-                            strcmp(arg[iarg+1],atom->firstgroupname) != 0))
-        error->all(FLERR,
-                   "Neigh_modify include group != atom_modify first group");
+      if (includegroup == -1)
+        error->all(FLERR, "Invalid include keyword: group {} not found", arg[iarg+1]);
+      if (atom->firstgroupname == nullptr)
+          error->all(FLERR, "Invalid include keyword: atom_modify first command must be used");
+      if (strcmp(arg[iarg+1],atom->firstgroupname) != 0)
+        error->all(FLERR, "Neigh_modify include group != atom_modify first group: {}", atom->firstgroupname);
       iarg += 2;
-
     } else if (strcmp(arg[iarg],"exclude") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) error->all(FLERR, "Invalid exclude keyword: loss exclude arguments");
 
       if (strcmp(arg[iarg+1],"type") == 0) {
-        if (iarg+4 > narg) error->all(FLERR,"Illegal neigh_modify command");
+        if (iarg+4 > narg) error->all(FLERR, "Invalid exclude type keyword: expected 2 type arguments");
         if (nex_type == maxex_type) {
           maxex_type += EXDELTA;
           memory->grow(ex1_type,maxex_type,"neigh:ex1_type");
@@ -2645,9 +2641,8 @@ void Neighbor::modify_params(int narg, char **arg)
         ex2_type[nex_type] = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
         nex_type++;
         iarg += 4;
-
       } else if (strcmp(arg[iarg+1],"group") == 0) {
-        if (iarg+4 > narg) error->all(FLERR,"Illegal neigh_modify command");
+        if (iarg+4 > narg) error->all(FLERR, "Invalid exclude group keyword: expected 2 group arguments");
         if (nex_group == maxex_group) {
           maxex_group += EXDELTA;
           memory->grow(ex1_group,maxex_group,"neigh:ex1_group");
@@ -2655,14 +2650,15 @@ void Neighbor::modify_params(int narg, char **arg)
         }
         ex1_group[nex_group] = group->find(arg[iarg+2]);
         ex2_group[nex_group] = group->find(arg[iarg+3]);
-        if (ex1_group[nex_group] == -1 || ex2_group[nex_group] == -1)
-          error->all(FLERR,"Invalid group ID in neigh_modify command");
+        if (ex1_group[nex_group] == -1)
+          error->all(FLERR, "Invalid exclude group keyword: group {} not found", arg[iarg+2]);
+        if (ex2_group[nex_group] == -1)
+            error->all(FLERR, "Invalid exclude group keyword: group {} not found", arg[iarg+3]);
         nex_group++;
         iarg += 4;
-
       } else if (strcmp(arg[iarg+1],"molecule/inter") == 0 ||
                  strcmp(arg[iarg+1],"molecule/intra") == 0) {
-        if (iarg+3 > narg) error->all(FLERR,"Illegal neigh_modify command");
+        if (iarg+3 > narg) error->all(FLERR, "Invalid exclude molecule keyword: expected 1 molecule argument");
         if (atom->molecule_flag == 0)
           error->all(FLERR,"Neigh_modify exclude molecule "
                      "requires atom attribute molecule");
@@ -2676,30 +2672,28 @@ void Neighbor::modify_params(int narg, char **arg)
         }
         ex_mol_group[nex_mol] = group->find(arg[iarg+2]);
         if (ex_mol_group[nex_mol] == -1)
-          error->all(FLERR,"Invalid group ID in neigh_modify command");
+          error->all(FLERR, "Invalid exclude keyword:group {} not found", arg[iarg+2]);
         if (strcmp(arg[iarg+1],"molecule/intra") == 0)
           ex_mol_intra[nex_mol] = 1;
         else
           ex_mol_intra[nex_mol] = 0;
         nex_mol++;
         iarg += 3;
-
       } else if (strcmp(arg[iarg+1],"none") == 0) {
         nex_type = nex_group = nex_mol = 0;
         iarg += 2;
-
-      } else error->all(FLERR,"Illegal neigh_modify command");
+      } else error->all(FLERR,"Invalid exclude keyword: {} argument doesn't exist", arg[iarg+1]);
     } else if (strcmp(arg[iarg],"collection/interval") == 0) {
       if (style != Neighbor::MULTI)
         error->all(FLERR,"Cannot use collection/interval command without multi setting");
 
       if (iarg+2 > narg)
-        error->all(FLERR,"Invalid collection/interval command");
+        error->all(FLERR, "Invalid collection/interval keyword: number of custom collections isn't set");
       ncollections = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (ncollections < 1)
-        error->all(FLERR,"Invalid collection/interval command");
-      if (iarg+1+ncollections > narg)
-        error->all(FLERR,"Invalid collection/interval command");
+        error->all(FLERR, "Invalid collection/interval keyword: illegal number of custom collections: {}", ncollections);
+      if (iarg+2+ncollections > narg)
+        error->all(FLERR, "Invalid collection/interval keyword: expected {} separate lists of types", ncollections);
 
       int i;
 
@@ -2728,12 +2722,12 @@ void Neighbor::modify_params(int narg, char **arg)
         error->all(FLERR,"Cannot use collection/type command without multi setting");
 
       if (iarg+2 > narg)
-        error->all(FLERR,"Invalid collection/type command");
+        error->all(FLERR, "Invalid collection/type keyword: number of custom collections isn't set");
       ncollections = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (ncollections < 1)
-        error->all(FLERR,"Invalid collection/interval command");
-      if (iarg+1+ncollections > narg)
-        error->all(FLERR,"Invalid collection/type command");
+        error->all(FLERR, "Invalid collection/type keyword: illegal number of custom collections: {}", ncollections);
+      if (iarg+2+ncollections > narg)
+        error->all(FLERR, "Invalid collection/type keyword: expected {} separate lists of types", ncollections);
 
       int ntypes = atom->ntypes;
       int nlo, nhi, i, k;
@@ -2774,7 +2768,7 @@ void Neighbor::modify_params(int narg, char **arg)
       }
 
       iarg += 2 + ncollections;
-    } else error->all(FLERR,"Illegal neigh_modify command");
+    } else error->all(FLERR,"Illegal neigh_modify command: {} keyword doesn't exist", arg[iarg]);
   }
 }
 
@@ -2818,7 +2812,6 @@ void Neighbor::exclusion_group_group_delete(int group1, int group2)
   nex_group--;
 }
 
-
 /* ----------------------------------------------------------------------
    return the value of exclude - used to check compatibility with GPU
 ------------------------------------------------------------------------- */
@@ -2881,7 +2874,6 @@ void Neighbor::build_collection(int istart)
   }
 }
 
-
 /* ----------------------------------------------------------------------
    for neighbor list statistics in Finish class
 ------------------------------------------------------------------------- */
@@ -2956,4 +2948,4 @@ double Neighbor::memory_usage()
   if (neigh_improper) bytes += neigh_improper->memory_usage();
 
   return bytes;
-}
+}
\ No newline at end of file

From e160fc841c3e566298b826fbd0efe58e4f8cb6e6 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 12 Aug 2022 16:08:19 +0200
Subject: [PATCH 218/443] added gauss-legendre quadrature framework

---
 src/MESONT/pair_mesocnt.cpp | 124 +++++++++++++++++++++++++++++++++++-
 src/MESONT/pair_mesocnt.h   |   7 ++
 2 files changed, 130 insertions(+), 1 deletion(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 54d82f951e..af7589c08c 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -35,6 +35,7 @@
 #include <cstring>
 #include <string>
 #include <unordered_map>
+#include <vector>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -44,9 +45,12 @@ using namespace MathExtra;
 #define SELF_CUTOFF 3
 #define SMALL 1.0e-6
 #define SWITCH 1.0e-6
-#define QUADRATURE 10
 #define RHOMIN 10.0
 
+#define QUADRATURE 100
+#define BISECTION_STEPS 1000000
+#define BISECTION_EPS 1.0e-15
+
 /* ---------------------------------------------------------------------- */
 
 PairMesoCNT::PairMesoCNT(LAMMPS *lmp) : Pair(lmp)
@@ -100,6 +104,9 @@ PairMesoCNT::~PairMesoCNT()
     memory->destroy(flocal);
     memory->destroy(fglobal);
     memory->destroy(basis);
+
+    memory->destroy(gl_nodes);
+    memory->destroy(gl_weights);
   }
 }
 
@@ -673,6 +680,9 @@ void PairMesoCNT::allocate()
   memory->create(flocal, 2, 3, "pair:flocal");
   memory->create(fglobal, 4, 3, "pair:fglobal");
   memory->create(basis, 3, 3, "pair:basis");
+
+  memory->create(gl_nodes, QUADRATURE, "pair:gl_nodes");
+  memory->create(gl_weights, QUADRATURE, "pair:gl_weights");
 }
 
 /* ----------------------------------------------------------------------
@@ -757,6 +767,10 @@ void PairMesoCNT::coeff(int narg, char **arg)
   memory->destroy(phi_data);
   memory->destroy(usemi_data);
 
+  // compute Gauss-Legendre quadrature nodes and weights
+  gl_init_nodes();
+  gl_init_weights();
+
   int ntypes = atom->ntypes;
   for (int i = 1; i <= ntypes; i++)
     for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
@@ -2145,3 +2159,111 @@ void PairMesoCNT::fsemi(const double *param, double &evdwl, double &fend, double
 
   fend = theta * jxi * funit;
 }
+
+/* ----------------------------------------------------------------------
+   n-th Legendre polynomial
+------------------------------------------------------------------------- */
+
+double PairMesoCNT::legendre(int n, double x) 
+{
+  if (n == 0) return 1.0;
+  if (n == 1) return x;
+
+  std::vector<double> lcache(n + 1, 0.0);
+  lcache[0] = 1.0;
+  lcache[1] = x;
+
+  for (int i = 2; i <= n; i++)
+    lcache[i] = ((2 * i - 1) * x * lcache[i - 1] - (i - 1) * lcache[i - 2]) / i;
+
+  return lcache[n];
+}
+
+
+/* ----------------------------------------------------------------------
+   find all roots of Legendre polynomial
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::gl_init_nodes()
+{
+  int k_start, k_end, k_offset;
+  if (QUADRATURE % 2) {
+    k_start = 1;
+    k_end = (QUADRATURE - 1) / 2 + 1;
+    k_offset = 2;
+    gl_nodes[k_end - 1] = 0.0;
+  }
+  else {
+    k_start = 0;
+    k_end = QUADRATURE / 2;
+    k_offset = 1;
+  }
+
+  int root = 0;
+  for (int k = k_start; k < k_end; k++) {
+
+    double theta = (ceil(0.5 * QUADRATURE) - 0.25 - k) * MY_PI / (QUADRATURE + 0.5);
+    double a = cos((ceil(0.5 * QUADRATURE) - k) * MY_PI / (QUADRATURE + 1.0));
+    double b = cos(theta);
+    double c;
+
+    // perform bisection
+
+    int iter = 0;
+
+    do {
+      c = 0.5 * (a + b);
+      if (legendre(QUADRATURE, c) == 0.0) break;
+      if (legendre(QUADRATURE, a) * legendre(QUADRATURE, c) < 0)
+        b = c;
+      else
+        a = c;
+      iter++;
+    } while (fabs(a - b) >= BISECTION_EPS && iter <= BISECTION_STEPS);
+
+    gl_nodes[k_end + root] = c;
+    gl_nodes[k_end - root - k_offset] = -c;
+    root++;
+
+    /*
+    for (int j = 0; j < BISECTION; j++) {
+      double a = j * bisection_length - 1.0;
+      double b = a + bisection_length;
+      double c;
+
+      // perform bisection if root is between a and b
+
+      int iter = 0;
+
+      if (legendre(QUADRATURE, a) * legendre(QUADRATURE, b) <= 0) {
+        do {
+          c = 0.5 * (a + b);
+          if (legendre(QUADRATURE, c) == 0.0) break;
+          if (legendre(QUADRATURE, a) * legendre(QUADRATURE, c) < 0)
+            b = c;
+          else
+            a = c;
+          iter++;
+        } while (fabs(a - b) >= BISECTION_EPS && iter <= BISECTION_STEPS);
+
+        gl_nodes[root++] = c;
+      }
+    }
+    */
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   find all Gauss-Legendre quadrature weights
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::gl_init_weights()
+{
+  for (int i = 0; i < QUADRATURE; i++) {
+    double x = gl_nodes[i];
+    double dlegendre = QUADRATURE * (x * legendre(QUADRATURE, x) - legendre(QUADRATURE - 1, x)) / (x * x - 1.0);
+
+    gl_weights[i] = 2.0 / ((1.0 - x*x) * dlegendre * dlegendre);
+  }
+}
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index 2631da381d..d89cc2edac 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -56,6 +56,7 @@ class PairMesoCNT : public Pair {
   double *param, *w, *wnode;
   double **dq_w;
   double ***q1_dq_w, ***q2_dq_w;
+  double *gl_nodes, *gl_weights;
   double *uinf_data, *gamma_data, **phi_data, **usemi_data;
   double **uinf_coeff, **gamma_coeff, ****phi_coeff, ****usemi_coeff;
   double **flocal, **fglobal, **basis;
@@ -78,6 +79,12 @@ class PairMesoCNT : public Pair {
   void finf(const double *, double &, double **);
   void fsemi(const double *, double &, double &, double **);
 
+  // Legendre-Gauss integration
+  
+  double legendre(int, double);
+  void gl_init_nodes();
+  void gl_init_weights();
+
   // inlined functions for efficiency
 
   inline void weight(const double *, const double *, const double *, const double *, double &,

From cc5edbac471610dc3821d5300eab2aa20d6f97d0 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 12 Aug 2022 16:17:10 +0200
Subject: [PATCH 219/443] removed naive bisection and reduced quadrature points

---
 src/MESONT/pair_mesocnt.cpp | 28 +---------------------------
 1 file changed, 1 insertion(+), 27 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index af7589c08c..dc968558bd 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -47,7 +47,7 @@ using namespace MathExtra;
 #define SWITCH 1.0e-6
 #define RHOMIN 10.0
 
-#define QUADRATURE 100
+#define QUADRATURE 10
 #define BISECTION_STEPS 1000000
 #define BISECTION_EPS 1.0e-15
 
@@ -2224,32 +2224,6 @@ void PairMesoCNT::gl_init_nodes()
     gl_nodes[k_end + root] = c;
     gl_nodes[k_end - root - k_offset] = -c;
     root++;
-
-    /*
-    for (int j = 0; j < BISECTION; j++) {
-      double a = j * bisection_length - 1.0;
-      double b = a + bisection_length;
-      double c;
-
-      // perform bisection if root is between a and b
-
-      int iter = 0;
-
-      if (legendre(QUADRATURE, a) * legendre(QUADRATURE, b) <= 0) {
-        do {
-          c = 0.5 * (a + b);
-          if (legendre(QUADRATURE, c) == 0.0) break;
-          if (legendre(QUADRATURE, a) * legendre(QUADRATURE, c) < 0)
-            b = c;
-          else
-            a = c;
-          iter++;
-        } while (fabs(a - b) >= BISECTION_EPS && iter <= BISECTION_STEPS);
-
-        gl_nodes[root++] = c;
-      }
-    }
-    */
   }
 }
 

From 12c28c393dd411b6879636a4b73ba149c48446ab Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 12 Aug 2022 10:45:35 -0400
Subject: [PATCH 220/443] support dynamic groups, but only if nrepeat == 1

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

diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index 352dd33f62..b1e0198f35 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -68,6 +68,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
   nevery = utils::inumeric(FLERR, arg[3], false, lmp);
   nrepeat = utils::inumeric(FLERR, arg[4], false, lmp);
   global_freq = nfreq = utils::inumeric(FLERR, arg[5], false, lmp);
+  if (nrepeat == 1) dynamic_group_allow = 1;
 
   comm_forward = 4;
 

From 09b3cbafdc6441c1ce8e89e7a9d182dd371b9e81 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 12 Aug 2022 10:46:07 -0400
Subject: [PATCH 221/443] correctly handle the case where there are no atoms in
 the fix group

---
 src/REAXFF/fix_reaxff_species.cpp | 18 +++++++++++-------
 1 file changed, 11 insertions(+), 7 deletions(-)

diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index b1e0198f35..0f5af77453 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -26,6 +26,7 @@
 #include "error.h"
 #include "fix_ave_atom.h"
 #include "force.h"
+#include "group.h"
 #include "memory.h"
 #include "modify.h"
 #include "neigh_list.h"
@@ -395,9 +396,7 @@ void FixReaxFFSpecies::Output_ReaxFF_Bonds(bigint ntimestep, FILE * /*fp*/)
   Nmole = Nspec = 0;
 
   FindMolecule();
-
   SortMolecule(Nmole);
-
   FindSpecies(Nmole, Nspec);
 
   vector_nmole = Nmole;
@@ -522,16 +521,21 @@ void FixReaxFFSpecies::SortMolecule(int &Nmole)
     hi = MAX(hi, nint(clusterID[n]));
   }
   int flagall;
-  MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world);
-  if (flagall && me == 0)
-    error->warning(FLERR, "Atom with cluster ID = 0 included in fix reaxff/species group");
   MPI_Allreduce(&lo, &idlo, 1, MPI_INT, MPI_MIN, world);
   MPI_Allreduce(&hi, &idhi, 1, MPI_INT, MPI_MAX, world);
+  int nlen = idhi - idlo + 1;
+  if (nlen <= 0) {  // no atoms in group
+    Nmole = 0;
+    return;
+  }
   if (idlo == ntotal)
     if (me == 0)
-      error->warning(FLERR, "Atom with cluster ID = maxmol included in fix reaxff/species group");
+      error->warning(FLERR, "Atom with cluster ID = maxmol included in fix reaxff/species group {}",group->names[igroup]);
+
+  MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world);
+  if (flagall && me == 0)
+    error->warning(FLERR, "Atom with cluster ID = 0 included in fix reaxff/species group {}", group->names[igroup]);
 
-  int nlen = idhi - idlo + 1;
   memory->create(molmap, nlen, "reaxff/species:molmap");
   for (n = 0; n < nlen; n++) molmap[n] = 0;
 

From 3588c0a7cc78b6ee55d8a88fe8eb7e0df57a0dd2 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Fri, 12 Aug 2022 16:53:52 +0200
Subject: [PATCH 222/443] switched fsemi to gauss-legendre quadrature, 10
 quadrature points seem fully converged (vs 100 trapezoid points)

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

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index dc968558bd..8b23cc649a 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -107,6 +107,7 @@ PairMesoCNT::~PairMesoCNT()
 
     memory->destroy(gl_nodes);
     memory->destroy(gl_weights);
+    memory->destroy(lcache);
   }
 }
 
@@ -683,6 +684,7 @@ void PairMesoCNT::allocate()
 
   memory->create(gl_nodes, QUADRATURE, "pair:gl_nodes");
   memory->create(gl_weights, QUADRATURE, "pair:gl_weights");
+  memory->create(lcache, QUADRATURE + 1, "pair:lcache");
 }
 
 /* ----------------------------------------------------------------------
@@ -2089,8 +2091,9 @@ void PairMesoCNT::fsemi(const double *param, double &evdwl, double &fend, double
   double dalpha_gamma = 2 * (gamma_orth - 1) * sin_alpha * cos_alpha;
   double dh_gamma = dgamma_orth * sin_alphasq;
 
-  double delxi = (xi2 - xi1) / (QUADRATURE - 1);
-  double c3 = delxi * gamma;
+  double scale = 0.5 * (xi2 - xi1);
+  double shift = 0.5 * (xi1 + xi2);
+  double c3 = gamma * scale;
 
   double jh = 0;
   double jh1 = 0;
@@ -2100,13 +2103,12 @@ void PairMesoCNT::fsemi(const double *param, double &evdwl, double &fend, double
   double ubar = 0;
 
   for (int i = 0; i < QUADRATURE; i++) {
-    double xibar = xi1 + i * delxi;
+    double xibar = scale * gl_nodes[i] + shift;
     double g = xibar * c1;
     double hbar = sqrt(h * h + g * g);
     double thetabar = xibar * cos_alpha - c2;
 
-    double c = 1.0;
-    if (i == 0 || i == QUADRATURE - 1) c = 0.5;
+    double c = gl_weights[i];
 
     double u = c *
         spline(hbar, thetabar, hstart_usemi, xistart_usemi, delh_usemi, delxi_usemi, usemi_coeff,
@@ -2169,7 +2171,6 @@ double PairMesoCNT::legendre(int n, double x)
   if (n == 0) return 1.0;
   if (n == 1) return x;
 
-  std::vector<double> lcache(n + 1, 0.0);
   lcache[0] = 1.0;
   lcache[1] = x;
 
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index d89cc2edac..8d8f5e6d83 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -56,7 +56,7 @@ class PairMesoCNT : public Pair {
   double *param, *w, *wnode;
   double **dq_w;
   double ***q1_dq_w, ***q2_dq_w;
-  double *gl_nodes, *gl_weights;
+  double *gl_nodes, *gl_weights, *lcache;
   double *uinf_data, *gamma_data, **phi_data, **usemi_data;
   double **uinf_coeff, **gamma_coeff, ****phi_coeff, ****usemi_coeff;
   double **flocal, **fglobal, **basis;

From 73bee3c53c31fbc5fd58f1f08e563b5ec13abdf1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 12 Aug 2022 14:47:08 -0400
Subject: [PATCH 223/443] add discussion of neighbor list settings during
 minimizations. minor tweaks

---
 doc/src/minimize.rst | 114 +++++++++++++++++++++++++++----------------
 1 file changed, 71 insertions(+), 43 deletions(-)

diff --git a/doc/src/minimize.rst b/doc/src/minimize.rst
index 14bc4d0d21..cd546d7f68 100644
--- a/doc/src/minimize.rst
+++ b/doc/src/minimize.rst
@@ -32,30 +32,49 @@ Description
 Perform an energy minimization of the system, by iteratively adjusting
 atom coordinates.  Iterations are terminated when one of the stopping
 criteria is satisfied.  At that point the configuration will hopefully
-be in local potential energy minimum.  More precisely, the
+be in a local potential energy minimum.  More precisely, the
 configuration should approximate a critical point for the objective
 function (see below), which may or may not be a local minimum.
 
-The minimization algorithm used is set by the
-:doc:`min_style <min_style>` command.  Other options are set by the
-:doc:`min_modify <min_modify>` command.  Minimize commands can be
-interspersed with :doc:`run <run>` commands to alternate between
-relaxation and dynamics.  The minimizers bound the distance atoms move
-in one iteration, so that you can relax systems with highly overlapped
-atoms (large energies and forces) by pushing the atoms off of each
-other.
+The minimization algorithm used is set by the :doc:`min_style
+<min_style>` command.  Other options are set by the :doc:`min_modify
+<min_modify>` command.  Minimize commands can be interspersed with
+:doc:`run <run>` commands to alternate between relaxation and dynamics.
+The minimizers bound the distance atoms may move in one iteration, so
+that you can relax systems with highly overlapped atoms (large energies
+and forces) by pushing the atoms off of each other.
 
-Alternate means of relaxing a system are to run dynamics with a small
-or :doc:`limited timestep <fix_nve_limit>`.  Or dynamics can be run
-using :doc:`fix viscous <fix_viscous>` to impose a damping force that
-slowly drains all kinetic energy from the system.  The :doc:`pair_style soft <pair_soft>` potential can be used to un-overlap atoms while
-running dynamics.
-un-overlap atoms while running dynamics.
+.. admonition:: Neighbor list update settings
+   :class: note
+
+   The distance that atoms can move during individual minimization steps
+   can be quite large, especially at the beginning of a minimization.
+   Thus `neighbor list settings <neigh_modify>` of *every = 1* and
+   *delay = 0* are **required**.  This may be combined with *check = no*
+   (always update the neighbor list) or *check = yes* (only update the
+   neighbor list if at least one atom has moved more than half the
+   `neighbor list skin <neighbor>` distance since the last
+   reneighboring).  Using *check = yes* is recommended since it avoids
+   unneeded reneighboring steps when the system is closer to the minimum
+   and thus atoms move only small distances.
+
+   If if the settings are **not** *every = 1* and *delay = 0*, LAMMPS
+   will temporarily apply a `neigh_modify every 1 delay 0 check yes
+   <neigh_modify>` setting during the minimization and restore the
+   original setting at the end of the minimization.  A corresponding
+   message will be printed to the screen and log file, if this happens.
+
+Alternate means of relaxing a system are to run dynamics with a small or
+:doc:`limited timestep <fix_nve_limit>`.  Or dynamics can be run using
+:doc:`fix viscous <fix_viscous>` to impose a damping force that slowly
+drains all kinetic energy from the system.  The :doc:`pair_style soft
+<pair_soft>` potential can be used to un-overlap atoms while running
+dynamics.
 
 Note that you can minimize some atoms in the system while holding the
-coordinates of other atoms fixed by applying :doc:`fix setforce
-<fix_setforce>` to the other atoms.  See a fuller discussion of using
-fixes while minimizing below.
+coordinates of other atoms fixed by applying :doc:`fix setforce 0.0 0.0
+0.0 <fix_setforce>` to the other atoms.  See a more detailed discussion
+of :ref:`using fixes while minimizing below <fix_minimize>`.
 
 The :doc:`minimization styles <min_style>` *cg*, *sd*, and *hftn*
 involves an outer iteration loop which sets the search direction along
@@ -74,10 +93,11 @@ they require a :doc:`timestep <timestep>` be defined.
 
 .. note::
 
-   The damped dynamic minimizers use whatever timestep you have
-   defined via the :doc:`timestep <timestep>` command.  Often they
-   will converge more quickly if you use a timestep about 10x larger
-   than you would normally use for dynamics simulations.
+   The damped dynamic minimizer algorithms will use the timestep you
+   have defined via the :doc:`timestep <timestep>` command or its
+   default value.  Often they will converge more quickly if you use a
+   timestep about 10x larger than you would normally use for regular
+   molecular dynamics simulations.
 
 ----------
 
@@ -210,34 +230,42 @@ The iterations and force evaluation values are what is checked by the
 
 .. note::
 
-   There are several force fields in LAMMPS which have
-   discontinuities or other approximations which may prevent you from
-   performing an energy minimization to high tolerances.  For example,
-   you should use a :doc:`pair style <pair_style>` that goes to 0.0 at the
-   cutoff distance when performing minimization (even if you later change
-   it when running dynamics).  If you do not do this, the total energy of
+   There are several force fields in LAMMPS which have discontinuities
+   or other approximations which may prevent you from performing an
+   energy minimization to tight tolerances.  For example, you should use
+   a :doc:`pair style <pair_style>` that goes to 0.0 at the cutoff
+   distance when performing minimization (even if you later change it
+   when running dynamics).  If you do not do this, the total energy of
    the system will have discontinuities when the relative distance
-   between any pair of atoms changes from cutoff+epsilon to
-   cutoff-epsilon and the minimizer may behave poorly.  Some of the
-   many-body potentials use splines and other internal cutoffs that
-   inherently have this problem.  The :doc:`long-range Coulombic styles <kspace_style>` (PPPM, Ewald) are approximate to within the
-   user-specified tolerance, which means their energy and forces may not
-   agree to a higher precision than the Kspace-specified tolerance.  In
-   all these cases, the minimizer may give up and stop before finding a
-   minimum to the specified energy or force tolerance.
+   between any pair of atoms changes from cutoff *plus* epsilon to
+   cutoff *minus* epsilon and the minimizer may thus behave poorly.
+   Some of the many-body potentials use splines and other internal
+   cutoffs that inherently have this problem.  The :doc:`long-range
+   Coulombic styles <kspace_style>` (PPPM, Ewald) are approximate to
+   within the user-specified tolerance, which means their energy and
+   forces may not agree to a higher precision than the Kspace-specified
+   tolerance.  This agreement is further reduced when using tabulation
+   to speed up the computation of the real-space part of the Coulomb
+   interactions, which is enabled by default.  In all these cases, the
+   minimizer may give up and stop before finding a minimum to the
+   specified energy or force tolerance.
 
 Note that a cutoff Lennard-Jones potential (and others) can be shifted
-so that its energy is 0.0 at the cutoff via the
-:doc:`pair_modify <pair_modify>` command.  See the doc pages for
-individual :doc:`pair styles <pair_style>` for details.  Note that
-Coulombic potentials always have a cutoff, unless versions with a
-long-range component are used (e.g. :doc:`pair_style lj/cut/coul/long <pair_lj_cut_coul>`).  The CHARMM potentials go to 0.0 at
-the cutoff (e.g. :doc:`pair_style lj/charmm/coul/charmm <pair_charmm>`),
-as do the GROMACS potentials (e.g. :doc:`pair_style lj/gromacs <pair_gromacs>`).
+so that its energy is 0.0 at the cutoff via the :doc:`pair_modify
+<pair_modify>` command.  See the doc pages for individual :doc:`pair
+styles <pair_style>` for details.  Note that most Coulombic potentials
+have a cutoff, unless versions with a long-range component are used
+(e.g. :doc:`pair_style lj/cut/coul/long <pair_lj_cut_coul>`) or some
+other damping/smoothing schemes are used.  The CHARMM potentials go to
+0.0 at the cutoff (e.g. :doc:`pair_style lj/charmm/coul/charmm
+<pair_charmm>`), as do the GROMACS potentials (e.g. :doc:`pair_style
+lj/gromacs <pair_gromacs>`).
 
 If a soft potential (:doc:`pair_style soft <pair_soft>`) is used the
 Astop value is used for the prefactor (no time dependence).
 
+.. _fix_minimize:
+
 The :doc:`fix box/relax <fix_box_relax>` command can be used to apply an
 external pressure to the simulation box and allow it to shrink/expand
 during the minimization.

From 894b053ef45189d487e2b1fadd8d8a0fb8ccb18b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 12 Aug 2022 17:13:44 -0400
Subject: [PATCH 224/443] silence compiler warnings

---
 src/AMOEBA/amoeba_induce.cpp      |  4 +---
 src/MISC/pair_srp_react.h         |  2 +-
 src/ML-SNAP/compute_snap.cpp      | 18 +++++++++---------
 src/REAXFF/fix_reaxff_species.cpp |  3 +--
 src/SMTBQ/pair_smtbq.cpp          |  4 +---
 5 files changed, 13 insertions(+), 18 deletions(-)

diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index 7434c57e27..ae801e5a62 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -53,8 +53,7 @@ enum{GORDON1,GORDON2};
 void PairAmoeba::induce()
 {
   bool done;
-  int i,j,m,itype;
-  int iter,maxiter;
+  int i,j,m,itype,iter;
   double polmin;
   double eps,epsold;
   double epsd,epsp;
@@ -159,7 +158,6 @@ void PairAmoeba::induce()
 
   if (poltyp == MUTUAL) {
     done = false;
-    maxiter = 100;
     iter = 0;
     polmin = 0.00000001;
     eps = 100.0;
diff --git a/src/MISC/pair_srp_react.h b/src/MISC/pair_srp_react.h
index 95a8163900..a6e4cebb6f 100644
--- a/src/MISC/pair_srp_react.h
+++ b/src/MISC/pair_srp_react.h
@@ -34,7 +34,7 @@ class PairSRPREACT : public PairSRP {
  private:
   char *idbreak;
   char *idcreate;
-  bool bond_create, bond_break;
+  bool bond_break, bond_create;
 };
 }    // namespace LAMMPS_NS
 #endif
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 5d2f3666bc..11b17ebcb2 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -539,18 +539,18 @@ void ComputeSnap::compute_array()
         for (int icoeff = 0; icoeff < ncoeff; icoeff++)
           snap[irow][k++] += snaptr->blist[icoeff];
 
-          // quadratic contributions
+        // quadratic contributions
 
-          if (quadraticflag) {
-            for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-              double bveci = snaptr->blist[icoeff];
-              snap[irow][k++] += 0.5*bveci*bveci;
-              for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-                double bvecj = snaptr->blist[jcoeff];
-                snap[irow][k++] += bveci*bvecj;
-              }
+        if (quadraticflag) {
+          for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+            double bveci = snaptr->blist[icoeff];
+            snap[irow][k++] += 0.5*bveci*bveci;
+            for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+              double bvecj = snaptr->blist[jcoeff];
+              snap[irow][k++] += bveci*bvecj;
             }
           }
+        }
 
       } else {
           int k = 3;
diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index 0f5af77453..f38b6fb1c5 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -827,12 +827,11 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec)
 
 void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
 {
-  int i, j, m, n, k, itype, cid;
+  int i, j, m, n, itype, cid;
   int ndel, ndelone, count, count_tmp;
   int *Nameall;
   int *mask = atom->mask;
   double localmass, totalmass;
-  double **spec_atom = f_SPECBOND->array_atom;
   std::string species_str;
 
   AtomVec *avec = atom->avec;
diff --git a/src/SMTBQ/pair_smtbq.cpp b/src/SMTBQ/pair_smtbq.cpp
index 60198f062e..988958ca36 100644
--- a/src/SMTBQ/pair_smtbq.cpp
+++ b/src/SMTBQ/pair_smtbq.cpp
@@ -1232,8 +1232,6 @@ void PairSMTBQ::tabqeq()
   double aCoeff,bCoeff,rcoupe,nang;
 
   int n = atom->ntypes;
-  int nlocal = atom->nlocal;
-  int nghost = atom->nghost;
   nmax = atom->nmax;
   nntype = int((n+1)*n/2);
 
@@ -1242,7 +1240,7 @@ void PairSMTBQ::tabqeq()
 
 #if VERBOSE
   printf ("kmax %d, ds %f, nmax %d\n",kmax,ds,nmax);
-  printf ("nlocal = %d, nghost = %d\n",nlocal,nghost);
+  printf ("nlocal = %d, nghost = %d\n",atom->nlocal,atom->nghost);
   printf ("nntypes %d, kmax %d, rc %f, n %d\n",nntype,kmax,rc,n);
 #endif
 

From 98593b4ad581d74f39fa982705fa5845ac140d26 Mon Sep 17 00:00:00 2001
From: Jiancheng Chen <2742581175@qq.com>
Date: Sat, 13 Aug 2022 08:35:20 +0800
Subject: [PATCH 225/443] Improved from last revision of neighbor.cpp

---
 src/neighbor.cpp | 42 +++++++++++++++++++++---------------------
 1 file changed, 21 insertions(+), 21 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 1a7516cbce..9e74ad3809 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -2580,47 +2580,47 @@ void Neighbor::modify_params(int narg, char **arg)
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"every") == 0) {
-      if (iarg+2 > narg) error->all(FLERR, "Invalid every keyword: expected 1 every argument");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify every", error);
       every = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (every <= 0) error->all(FLERR, "Invalid every argument: {}", every);
+      if (every <= 0) error->all(FLERR, "Invalid neigh_modify every argument: {}", every);
       iarg += 2;
     } else if (strcmp(arg[iarg],"delay") == 0) {
-      if (iarg+2 > narg) error->all(FLERR, "Invalid delay keyword: expected 1 delay argument");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify delay", error);
       delay = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (delay < 0) error->all(FLERR, "Invalid delay argument: {}", delay);
+      if (delay < 0) error->all(FLERR, "Invalid neigh_modify delay argument: {}", delay);
       iarg += 2;
     } else if (strcmp(arg[iarg],"check") == 0) {
-      if (iarg+2 > narg) error->all(FLERR, "Invalid check keyword: expected 1 check argument");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify check", error);
       dist_check = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"once") == 0) {
-      if (iarg+2 > narg) error->all(FLERR, "Invalid once keyword: expected 1 once argument");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify once", error);
       build_once = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"page") == 0) {
-      if (iarg+2 > narg) error->all(FLERR, "Invalid page keyword: expected 1 page argument");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify page", error);
       old_pgsize = pgsize;
       pgsize = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"one") == 0) {
-      if (iarg+2 > narg) error->all(FLERR, "Invalid one keyword: expected 1 one argument");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify one", error);
       old_oneatom = oneatom;
       oneatom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"binsize") == 0) {
-      if (iarg+2 > narg) error->all(FLERR, "Invalid binsize keyword: expected 1 binsize argument");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify binsize", error);
       binsize_user = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (binsize_user <= 0.0) binsizeflag = 0;
       else binsizeflag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"cluster") == 0) {
-      if (iarg+2 > narg) error->all(FLERR, "Invalid cluster keyword: expected 1 cluster argument");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify cluster", error);
       cluster_check = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"include") == 0) {
-      if (iarg+2 > narg) error->all(FLERR, "Invalid include keyword: expected 1 include argument");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify include", error);
       includegroup = group->find(arg[iarg+1]);
-      if (includegroup == -1)
+      if (includegroup < 0)
         error->all(FLERR, "Invalid include keyword: group {} not found", arg[iarg+1]);
       if (atom->firstgroupname == nullptr)
           error->all(FLERR, "Invalid include keyword: atom_modify first command must be used");
@@ -2628,10 +2628,10 @@ void Neighbor::modify_params(int narg, char **arg)
         error->all(FLERR, "Neigh_modify include group != atom_modify first group: {}", atom->firstgroupname);
       iarg += 2;
     } else if (strcmp(arg[iarg],"exclude") == 0) {
-      if (iarg+2 > narg) error->all(FLERR, "Invalid exclude keyword: loss exclude arguments");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify exclude", error);
 
       if (strcmp(arg[iarg+1],"type") == 0) {
-        if (iarg+4 > narg) error->all(FLERR, "Invalid exclude type keyword: expected 2 type arguments");
+        if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "neigh_modify exclude type", error);
         if (nex_type == maxex_type) {
           maxex_type += EXDELTA;
           memory->grow(ex1_type,maxex_type,"neigh:ex1_type");
@@ -2642,7 +2642,7 @@ void Neighbor::modify_params(int narg, char **arg)
         nex_type++;
         iarg += 4;
       } else if (strcmp(arg[iarg+1],"group") == 0) {
-        if (iarg+4 > narg) error->all(FLERR, "Invalid exclude group keyword: expected 2 group arguments");
+        if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "neigh_modify exclude group", error);
         if (nex_group == maxex_group) {
           maxex_group += EXDELTA;
           memory->grow(ex1_group,maxex_group,"neigh:ex1_group");
@@ -2658,7 +2658,7 @@ void Neighbor::modify_params(int narg, char **arg)
         iarg += 4;
       } else if (strcmp(arg[iarg+1],"molecule/inter") == 0 ||
                  strcmp(arg[iarg+1],"molecule/intra") == 0) {
-        if (iarg+3 > narg) error->all(FLERR, "Invalid exclude molecule keyword: expected 1 molecule argument");
+        if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "neigh_modify exclude molecule", error);
         if (atom->molecule_flag == 0)
           error->all(FLERR,"Neigh_modify exclude molecule "
                      "requires atom attribute molecule");
@@ -2682,13 +2682,13 @@ void Neighbor::modify_params(int narg, char **arg)
       } else if (strcmp(arg[iarg+1],"none") == 0) {
         nex_type = nex_group = nex_mol = 0;
         iarg += 2;
-      } else error->all(FLERR,"Invalid exclude keyword: {} argument doesn't exist", arg[iarg+1]);
+      } else error->all(FLERR,"Unknown neigh_modify exclude keyword: {}", arg[iarg+1]);
     } else if (strcmp(arg[iarg],"collection/interval") == 0) {
       if (style != Neighbor::MULTI)
         error->all(FLERR,"Cannot use collection/interval command without multi setting");
 
       if (iarg+2 > narg)
-        error->all(FLERR, "Invalid collection/interval keyword: number of custom collections isn't set");
+        utils::missing_cmd_args(FLERR, "neigh_modify collection/interval", error);
       ncollections = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (ncollections < 1)
         error->all(FLERR, "Invalid collection/interval keyword: illegal number of custom collections: {}", ncollections);
@@ -2722,7 +2722,7 @@ void Neighbor::modify_params(int narg, char **arg)
         error->all(FLERR,"Cannot use collection/type command without multi setting");
 
       if (iarg+2 > narg)
-        error->all(FLERR, "Invalid collection/type keyword: number of custom collections isn't set");
+        utils::missing_cmd_args(FLERR, "neigh_modify collection/type", error);
       ncollections = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (ncollections < 1)
         error->all(FLERR, "Invalid collection/type keyword: illegal number of custom collections: {}", ncollections);
@@ -2768,7 +2768,7 @@ void Neighbor::modify_params(int narg, char **arg)
       }
 
       iarg += 2 + ncollections;
-    } else error->all(FLERR,"Illegal neigh_modify command: {} keyword doesn't exist", arg[iarg]);
+    } else error->all(FLERR,"Unknown neigh_modify keyword: {}", arg[iarg]);
   }
 }
 
@@ -2948,4 +2948,4 @@ double Neighbor::memory_usage()
   if (neigh_improper) bytes += neigh_improper->memory_usage();
 
   return bytes;
-}
\ No newline at end of file
+}

From a4faa3aced6933c2844f8320d402520472f474d9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 13 Aug 2022 01:49:00 -0400
Subject: [PATCH 226/443] modernize using get_fix_by_id()

---
 src/read_data.cpp | 65 ++++++++++++++++++++++-------------------------
 src/read_data.h   |  6 ++---
 2 files changed, 34 insertions(+), 37 deletions(-)

diff --git a/src/read_data.cpp b/src/read_data.cpp
index 1ec8210e5e..17cbf9c50c 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -17,6 +17,7 @@
 #include "angle.h"
 #include "atom.h"
 #include "atom_vec.h"
+#include "atom_vec_body.h"
 #include "atom_vec_ellipsoid.h"
 #include "atom_vec_line.h"
 #include "atom_vec_tri.h"
@@ -99,30 +100,30 @@ ReadData::ReadData(LAMMPS *lmp) : Command(lmp)
   // pointers to atom styles that store bonus info
 
   nellipsoids = 0;
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   nlines = 0;
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
   ntris = 0;
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   nbodies = 0;
-  avec_body = (AtomVecBody *) atom->style_match("body");
+  avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 }
 
 /* ---------------------------------------------------------------------- */
 
 ReadData::~ReadData()
 {
-  delete [] line;
-  delete [] keyword;
-  delete [] style;
-  delete [] buffer;
+  delete[] line;
+  delete[] keyword;
+  delete[] style;
+  delete[] buffer;
   memory->sfree(coeffarg);
 
   for (int i = 0; i < nfix; i++) {
-    delete [] fix_header[i];
-    delete [] fix_section[i];
+    delete[] fix_header[i];
+    delete[] fix_section[i];
   }
-  memory->destroy(fix_index);
+  memory->sfree(fix_index);
   memory->sfree(fix_header);
   memory->sfree(fix_section);
 }
@@ -285,16 +286,13 @@ void ReadData::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"fix") == 0) {
       if (iarg+4 > narg)
         error->all(FLERR,"Illegal read_data command");
-      memory->grow(fix_index,nfix+1,"read_data:fix_index");
-      fix_header = (char **) memory->srealloc(fix_header,(nfix+1)*sizeof(char *),
-                                              "read_data:fix_header");
-      fix_section = (char **) memory->srealloc(fix_section,(nfix+1)*sizeof(char *),
-                                               "read_data:fix_section");
+      fix_index = (Fix **)memory->srealloc(fix_index,(nfix+1)*sizeof(Fix *),"read_data:fix_index");
+      fix_header = (char **) memory->srealloc(fix_header,(nfix+1)*sizeof(char *),"read_data:fix_header");
+      fix_section = (char **) memory->srealloc(fix_section,(nfix+1)*sizeof(char *),"read_data:fix_section");
       if (is_data_section(arg[iarg+3]))
-        error->all(FLERR,"Custom data section name {} for fix {} collides with existing "
-                   "data section",arg[iarg+3],arg[iarg+1]);
-      fix_index[nfix] = modify->find_fix(arg[iarg+1]);
-      if (fix_index[nfix] < 0) error->all(FLERR,"Fix ID for read_data does not exist");
+        error->all(FLERR,"Custom data section name {} for fix {} collides with existing data section",arg[iarg+3],arg[iarg+1]);
+      fix_index[nfix] = modify->get_fix_by_id(arg[iarg+1]);
+      if (!fix_index[nfix]) error->all(FLERR,"Fix ID {} for read_data does not exist",arg[iarg+1]);
       if (strcmp(arg[iarg+2],"NULL") == 0) fix_header[nfix] = nullptr;
       else fix_header[nfix] = utils::strdup(arg[iarg+2]);
       if (strcmp(arg[iarg+3],"NULL") == 0) fix_section[nfix] = utils::strdup(arg[iarg+1]);
@@ -743,8 +741,7 @@ void ReadData::command(int narg, char **arg)
         for (i = 0; i < nfix; i++)
           if (strcmp(keyword,fix_section[i]) == 0) {
             if (firstpass) fix(fix_index[i],keyword);
-            else skip_lines(modify->fix[fix_index[i]]->
-                            read_data_skip_lines(keyword));
+            else skip_lines(fix_index[i]->read_data_skip_lines(keyword));
             break;
           }
         if (i == nfix)
@@ -1008,7 +1005,7 @@ void ReadData::header(int firstpass)
       for (n = 0; n < nfix; n++) {
         if (!fix_header[n]) continue;
         if (strstr(line,fix_header[n])) {
-          modify->fix[fix_index[n]]->read_data_header(line);
+          fix_index[n]->read_data_header(line);
           break;
         }
       }
@@ -1754,7 +1751,7 @@ void ReadData::mass()
     atom->set_mass(FLERR,buf,toffset);
     buf = next + 1;
   }
-  delete [] original;
+  delete[] original;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1777,7 +1774,7 @@ void ReadData::paircoeffs()
     force->pair->coeff(ncoeffarg,coeffarg);
     buf = next + 1;
   }
-  delete [] original;
+  delete[] original;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1804,7 +1801,7 @@ void ReadData::pairIJcoeffs()
       force->pair->coeff(ncoeffarg,coeffarg);
       buf = next + 1;
     }
-  delete [] original;
+  delete[] original;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1829,7 +1826,7 @@ void ReadData::bondcoeffs()
     force->bond->coeff(ncoeffarg,coeffarg);
     buf = next + 1;
   }
-  delete [] original;
+  delete[] original;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1856,7 +1853,7 @@ void ReadData::anglecoeffs(int which)
     force->angle->coeff(ncoeffarg,coeffarg);
     buf = next + 1;
   }
-  delete [] original;
+  delete[] original;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1886,7 +1883,7 @@ void ReadData::dihedralcoeffs(int which)
     force->dihedral->coeff(ncoeffarg,coeffarg);
     buf = next + 1;
   }
-  delete [] original;
+  delete[] original;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1911,7 +1908,7 @@ void ReadData::impropercoeffs(int which)
     force->improper->coeff(ncoeffarg,coeffarg);
     buf = next + 1;
   }
-  delete [] original;
+  delete[] original;
 }
 
 /* ----------------------------------------------------------------------
@@ -1919,18 +1916,18 @@ void ReadData::impropercoeffs(int which)
    n = index of fix
 ------------------------------------------------------------------------- */
 
-void ReadData::fix(int ifix, char *keyword)
+void ReadData::fix(Fix *ifix, char *keyword)
 {
   int nchunk,eof;
 
-  bigint nline = modify->fix[ifix]->read_data_skip_lines(keyword);
+  bigint nline = ifix->read_data_skip_lines(keyword);
 
   bigint nread = 0;
   while (nread < nline) {
     nchunk = MIN(nline-nread,CHUNK);
     eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    modify->fix[ifix]->read_data_section(keyword,nchunk,buffer,id_offset);
+    if (eof) error->all(FLERR,"Unexpected end of data file while reading section {}",keyword);
+    ifix->read_data_section(keyword,nchunk,buffer,id_offset);
     nread += nchunk;
   }
 }
diff --git a/src/read_data.h b/src/read_data.h
index 250cdf3178..5002894019 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -23,7 +23,7 @@ CommandStyle(read_data,ReadData);
 #include "command.h"
 
 namespace LAMMPS_NS {
-
+class Fix;
 class ReadData : public Command {
  public:
   ReadData(class LAMMPS *);
@@ -73,7 +73,7 @@ class ReadData : public Command {
   int groupbit;
 
   int nfix;
-  int *fix_index;
+  Fix **fix_index;
   char **fix_header;
   char **fix_section;
 
@@ -108,7 +108,7 @@ class ReadData : public Command {
   void dihedralcoeffs(int);
   void impropercoeffs(int);
 
-  void fix(int, char *);
+  void fix(Fix *, char *);
 };
 
 }    // namespace LAMMPS_NS

From c2115c27e8b64aa32f5ad9f507c888aa3f4b56ba Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 13 Aug 2022 02:10:28 -0400
Subject: [PATCH 227/443] regularize a few citation reminders

---
 src/KIM/kim_command.cpp              | 4 ++--
 src/KIM/pair_kim.cpp                 | 2 +-
 src/compute_centroid_stress_atom.cpp | 8 ++++----
 src/neighbor.cpp                     | 5 -----
 4 files changed, 7 insertions(+), 12 deletions(-)

diff --git a/src/KIM/kim_command.cpp b/src/KIM/kim_command.cpp
index 06b651e377..b93b87fa7c 100644
--- a/src/KIM/kim_command.cpp
+++ b/src/KIM/kim_command.cpp
@@ -70,7 +70,7 @@
 using namespace LAMMPS_NS;
 
 static constexpr const char *const cite_openkim =
-  "OpenKIM: https://doi.org/10.1007/s11837-011-0102-6\n\n"
+  "OpenKIM Project: doi:10.1007/s11837-011-0102-6\n\n"
   "@Article{tadmor:elliott:2011,\n"
   " author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller "
   "and C. A. Becker},\n"
@@ -85,7 +85,7 @@ static constexpr const char *const cite_openkim =
   "}\n\n";
 
 static constexpr const char *const cite_openkim_query =
-  "OpenKIM query: https://doi.org/10.1063/5.0014267\n\n"
+  "OpenKIM query: doi:10.1063/5.0014267\n\n"
   "@Article{karls:bierbaum:2020,\n"
   " author = {D. S. Karls and M. Bierbaum and A. A. Alemi and R. S. Elliott "
   "and J. P. Sethna and E. B. Tadmor},\n"
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index f3b53ac71f..d496ffde04 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -77,7 +77,7 @@
 using namespace LAMMPS_NS;
 
 static constexpr const char *const cite_openkim =
-  "OpenKIM: https://doi.org/10.1007/s11837-011-0102-6\n\n"
+  "OpenKIM Project: doi:10.1007/s11837-011-0102-6\n\n"
   "@Article{tadmor:elliott:2011,\n"
   " author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller "
   "and C. A. Becker},\n"
diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp
index ee362927cf..2e7ff5d069 100644
--- a/src/compute_centroid_stress_atom.cpp
+++ b/src/compute_centroid_stress_atom.cpp
@@ -36,8 +36,8 @@ using namespace LAMMPS_NS;
 enum { NOBIAS, BIAS };
 
 static const char cite_centroid_angle_improper_dihedral[] =
-    "compute centroid/stress/atom for angles, impropers and dihedrals:\n\n"
-    "@article{PhysRevE.99.051301,\n"
+    "compute centroid/stress/atom for angles, impropers and dihedrals: doi:10.1103/PhysRevE.99.051301\n\n"
+    "@article{Surblys2019,\n"
     " title = {Application of atomic stress to compute heat flux via molecular dynamics for "
     "systems with many-body interactions},\n"
     " author = {Surblys, Donatas and Matsubara, Hiroki and Kikugawa, Gota and Ohara, Taku},\n"
@@ -51,8 +51,8 @@ static const char cite_centroid_angle_improper_dihedral[] =
     "}\n\n";
 
 static const char cite_centroid_shake_rigid[] =
-    "compute centroid/stress/atom for constrained dynamics:\n\n"
-    "@article{doi:10.1063/5.0070930,\n"
+    "compute centroid/stress/atom for constrained dynamics: doi:10.1063/5.0070930\n\n"
+    "@article{Surblys2021,\n"
     " author = {Surblys, Donatas and Matsubara, Hiroki and Kikugawa, Gota and Ohara, Taku},\n"
     " journal = {Journal of Applied Physics},\n"
     " title = {Methodology and meaning of computing heat flux via atomic stress in systems with "
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index b6b095ddf4..fb7e20f0eb 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -90,11 +90,6 @@ static const char cite_neigh_multi[] =
   " volume =  179,\n"
   " pages =   {320--329}\n"
   "}\n\n"
-  "@article{Stratford2018,\n"
-  " author = {Stratford, Kevin and Shire, Tom and Hanley, Kevin},\n"
-  " title = {Implementation of multi-level contact detection in LAMMPS},\n"
-  " year = {2018}\n"
-  "}\n\n"
   "@article{Shire2020,\n"
   " author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},\n"
   " title = {DEM simulations of polydisperse media: efficient contact\n"

From 6973b80343f89cd3153d7cf96bf9c8532207fb7f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 13 Aug 2022 02:17:04 -0400
Subject: [PATCH 228/443] regularize a couple more

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

diff --git a/src/DIFFRACTION/compute_saed.cpp b/src/DIFFRACTION/compute_saed.cpp
index e21570d76d..8ae1ed8d31 100644
--- a/src/DIFFRACTION/compute_saed.cpp
+++ b/src/DIFFRACTION/compute_saed.cpp
@@ -37,7 +37,7 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 static const char cite_compute_saed_c[] =
-  "compute_saed command: doi:10.1088/0965-0393/21/5/055020\n\n"
+  "compute saed command: doi:10.1088/0965-0393/21/5/055020\n\n"
   "@Article{Coleman13,\n"
   " author = {S. P. Coleman, D. E. Spearot, L. Capolungo},\n"
   " title = {Virtual diffraction analysis of Ni [010] symmetric tilt grain boundaries},\n"
diff --git a/src/DIFFRACTION/compute_xrd.cpp b/src/DIFFRACTION/compute_xrd.cpp
index aef4d932a9..b0434100da 100644
--- a/src/DIFFRACTION/compute_xrd.cpp
+++ b/src/DIFFRACTION/compute_xrd.cpp
@@ -38,7 +38,7 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 static const char cite_compute_xrd_c[] =
-  "compute_xrd command: doi:10.1088/0965-0393/21/5/055020\n\n"
+  "compute xrd command: doi:10.1088/0965-0393/21/5/055020\n\n"
   "@Article{Coleman13,\n"
   " author = {S. P. Coleman, D. E. Spearot, L. Capolungo},\n"
   " title = {Virtual diffraction analysis of Ni [010] symmetric tilt grain boundaries},\n"

From e66a4b2423b5042802a949840f9f6a97277b5438 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Sat, 13 Aug 2022 01:32:49 -0500
Subject: [PATCH 229/443] Changed a few; now pulling new ones from commit
 c2115c2 so I do not replicate

---
 src/ASPHERE/pair_gayberne.cpp | 3 ++-
 src/BOCS/fix_bocs.cpp         | 7 ++++---
 src/DPD-MESO/pair_edpd.cpp    | 2 +-
 src/DPD-MESO/pair_mdpd.cpp    | 3 ++-
 src/DPD-MESO/pair_tdpd.cpp    | 3 ++-
 src/GPU/fix_gpu.cpp           | 2 +-
 src/MANYBODY/pair_atm.cpp     | 3 ++-
 7 files changed, 14 insertions(+), 9 deletions(-)

diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp
index 04fa5330f9..53cdecc8f1 100644
--- a/src/ASPHERE/pair_gayberne.cpp
+++ b/src/ASPHERE/pair_gayberne.cpp
@@ -34,13 +34,14 @@
 using namespace LAMMPS_NS;
 
 static const char cite_pair_gayberne[] =
-  "pair gayberne command:\n\n"
+  "pair gayberne command: doi:10.1063/1.3058435\n\n"
   "@Article{Brown09,\n"
   " author =  {W. M. Brown, M. K. Petersen, S. J. Plimpton, and G. S. Grest},\n"
   " title =   {Liquid crystal nanodroplets in solution},\n"
   " journal = {J.~Chem.~Phys.},\n"
   " year =    2009,\n"
   " volume =  130,\n"
+  " number =  4,\n"
   " pages =   {044901}\n"
   "}\n\n";
 
diff --git a/src/BOCS/fix_bocs.cpp b/src/BOCS/fix_bocs.cpp
index 3083286be8..204994f21f 100644
--- a/src/BOCS/fix_bocs.cpp
+++ b/src/BOCS/fix_bocs.cpp
@@ -42,13 +42,14 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 
 static const char cite_user_bocs_package[] =
-  "BOCS package:\n\n"
+  "BOCS package: doi:10.1021/acs.jpcb.7b09993\n\n"
   "@Article{Dunn2018,\n"
   " author = {NJH Dunn, KM Lebold, MR DeLyser, JF Rudzinski, WG Noid},\n"
-  " title = {BOCS: Bottom-Up Open-Source Coarse-Graining Software},\n"
-  " journal = {J. Phys. Chem. B},\n"
+  " title = {{BOCS}: Bottom-Up Open-Source Coarse-Graining Software},\n"
+  " journal = {J.~Phys.\\ Chem.~B},\n"
   " year =    2018,\n"
   " volume =  122,\n"
+  " number =  13,\n"
   " pages =   {3363--3377}\n"
   "}\n\n";
 
diff --git a/src/DPD-MESO/pair_edpd.cpp b/src/DPD-MESO/pair_edpd.cpp
index b05f588b7c..e9e379273b 100644
--- a/src/DPD-MESO/pair_edpd.cpp
+++ b/src/DPD-MESO/pair_edpd.cpp
@@ -41,7 +41,7 @@ using namespace LAMMPS_NS;
 #define EPSILON 1.0e-10
 
 static const char cite_pair_edpd[] =
-  "pair edpd command:\n\n"
+  "pair edpd command: doi:10.1016/j.jcp.2014.02.003\n\n"
   "@Article{ZLi2014_JCP,\n"
   " author = {Li, Z. and Tang, Y.-H. and Lei, H. and Caswell, B. and Karniadakis, G.E.},\n"
   " title = {Energy-conserving dissipative particle dynamics with temperature-dependent properties},\n"
diff --git a/src/DPD-MESO/pair_mdpd.cpp b/src/DPD-MESO/pair_mdpd.cpp
index ec0a57be15..b4878cd27c 100644
--- a/src/DPD-MESO/pair_mdpd.cpp
+++ b/src/DPD-MESO/pair_mdpd.cpp
@@ -37,13 +37,14 @@ using namespace LAMMPS_NS;
 #define EPSILON 1.0e-10
 
 static const char cite_pair_mdpd[] =
-  "pair mdpd command:\n\n"
+  "pair mdpd command: doi:10.1063/1.4812366\n\n"
   "@Article{ZLi2013_POF,\n"
   " author = {Li, Z. and Hu, G.H. and Wang, Z.L. and Ma Y.B. and Zhou, Z.W.},\n"
   " title = {Three dimensional flow structures in a moving droplet on substrate: a dissipative particle dynamics study},\n"
   " journal = {Physics of Fluids},\n"
   " year = {2013},\n"
   " volume = {25},\n"
+  " number = {7},\n"
   " pages = {072103}\n"
   "}\n\n";
 
diff --git a/src/DPD-MESO/pair_tdpd.cpp b/src/DPD-MESO/pair_tdpd.cpp
index 39d9a151d9..448cc41181 100644
--- a/src/DPD-MESO/pair_tdpd.cpp
+++ b/src/DPD-MESO/pair_tdpd.cpp
@@ -40,13 +40,14 @@ using namespace LAMMPS_NS;
 #define EPSILON 1.0e-10
 
 static const char cite_pair_tdpd[] =
-  "pair tdpd command:\n\n"
+  "pair tdpd command: doi:10.1063/1.4923254\n\n"
   "@Article{ZLi2015_JCP,\n"
   " author = {Li, Z. and Yazdani, A. and Tartakovsky, A. and Karniadakis, G.E.},\n"
   " title = {Transport dissipative particle dynamics model for mesoscopic advection-diffusion-reaction problems},\n"
   " journal = {The Journal of Chemical Physics},\n"
   " year = {2015},\n"
   " volume = {143},\n"
+  " number = {1},\n"
   " pages = {014101}\n"
   "}\n\n";
 
diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 3ca57133a9..e6f682a2a3 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -53,7 +53,7 @@ extern double lmp_gpu_update_bin_size(const double subx, const double suby, cons
                                       const int nlocal, const double cut);
 
 static const char cite_gpu_package[] =
-  "GPU package (short-range, long-range and three-body potentials):\n\n"
+  "GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021\n\n"
   "@Article{Brown11,\n"
   " author = {W. M. Brown, P. Wang, S. J. Plimpton, A. N. Tharrington},\n"
   " title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Short Range Forces},\n"
diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp
index 4b61e575a3..1d1432c330 100644
--- a/src/MANYBODY/pair_atm.cpp
+++ b/src/MANYBODY/pair_atm.cpp
@@ -32,13 +32,14 @@
 using namespace LAMMPS_NS;
 
 static const char cite_atm_package[] =
-  "ATM package:\n\n"
+  "ATM package: doi:10.1063/1.4704930\n\n"
   "@Article{Lishchuk:2012:164501,\n"
   " author = {S. V. Lishchuk},\n"
   " title = {Role of three-body interactions in formation of bulk viscosity in liquid argon},\n"
   " journal = {J.~Chem.~Phys.},\n"
   " year =    2012,\n"
   " volume =  136,\n"
+  " number =  16,\n"
   " pages =   {164501}\n"
   "}\n\n";
 

From 29e1595fb431db8e8776f01142d761124e8a5165 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Sat, 13 Aug 2022 04:51:54 -0500
Subject: [PATCH 230/443] Updates to BibTeX syntax for anything that needed it
 that I caught and fixes to address Issue #2597

---
 src/ASPHERE/pair_gayberne.cpp                 |  6 +--
 src/BOCS/fix_bocs.cpp                         |  3 +-
 src/DIELECTRIC/atom_vec_dielectric.cpp        | 12 +++---
 src/DIFFRACTION/compute_saed.cpp              |  4 +-
 src/DIFFRACTION/compute_xrd.cpp               |  4 +-
 src/DPD-MESO/pair_edpd.cpp                    |  4 +-
 src/DPD-MESO/pair_mdpd.cpp                    |  4 +-
 src/DPD-MESO/pair_tdpd.cpp                    |  4 +-
 src/DPD-REACT/fix_shardlow.cpp                | 17 +++++----
 src/DPD-REACT/pair_multi_lucy.cpp             |  9 +++--
 src/DPD-REACT/pair_multi_lucy_rx.cpp          |  8 ++--
 src/EFF/atom_vec_electron.cpp                 |  5 ++-
 .../compute_stress_cartesian.cpp              |  6 +--
 src/EXTRA-COMPUTE/compute_stress_cylinder.cpp |  9 +++--
 .../compute_stress_spherical.cpp              |  6 +--
 src/EXTRA-FIX/fix_ave_correlate_long.cpp      |  7 ++--
 src/EXTRA-FIX/fix_electron_stopping_fit.cpp   | 16 ++++----
 src/EXTRA-FIX/fix_filter_corotate.cpp         |  8 ++--
 src/EXTRA-FIX/fix_flow_gauss.cpp              |  4 +-
 src/EXTRA-FIX/fix_pafi.cpp                    |  6 +--
 src/EXTRA-FIX/fix_rhok.cpp                    |  6 +--
 src/EXTRA-FIX/fix_ti_spring.cpp               |  2 +-
 src/EXTRA-FIX/fix_ttm_mod.cpp                 |  8 ++--
 src/EXTRA-MOLECULE/dihedral_table_cut.cpp     |  6 +--
 src/EXTRA-PAIR/pair_e3b.cpp                   | 16 ++++----
 src/EXTRA-PAIR/pair_lj_relres.cpp             | 10 ++---
 src/EXTRA-PAIR/pair_momb.cpp                  | 10 ++---
 src/GPU/fix_gpu.cpp                           | 38 +++++++++++--------
 src/INTERLAYER/pair_ilp_graphene_hbn.cpp      |  4 +-
 src/INTERLAYER/pair_ilp_tmd.cpp               | 23 +++++------
 .../pair_kolmogorov_crespi_full.cpp           |  2 +-
 src/INTERLAYER/pair_saip_metal.cpp            |  8 ++--
 src/LATBOLTZ/fix_lb_fluid.cpp                 | 10 ++---
 src/MANYBODY/pair_atm.cpp                     |  4 +-
 src/MANYBODY/pair_edip_multi.cpp              |  8 ++--
 src/MANYBODY/pair_local_density.cpp           | 18 ++++-----
 src/MC/fix_bond_swap.cpp                      |  9 +++--
 src/MC/fix_charge_regulation.cpp              |  8 ++--
 src/MISC/pair_agni.cpp                        |  8 ++--
 src/MISC/pair_srp.cpp                         |  7 ++--
 src/MISC/pair_srp_react.cpp                   | 10 +++--
 src/ML-HDNNP/pair_hdnnp.cpp                   |  8 ++--
 src/ML-RANN/pair_rann.cpp                     |  6 +--
 src/OPENMP/pair_reaxff_omp.cpp                | 10 +++--
 src/OPT/pair_ilp_graphene_hbn_opt.cpp         |  4 +-
 src/ORIENT/fix_orient_bcc.cpp                 | 15 ++++----
 src/ORIENT/fix_orient_eco.cpp                 |  6 +--
 src/ORIENT/fix_orient_fcc.cpp                 |  2 +-
 src/PERI/atom_vec_peri.cpp                    |  9 +++--
 src/PHONON/fix_phonon.cpp                     |  6 +--
 src/POEMS/fix_poems.cpp                       | 11 +++---
 src/PTM/compute_ptm_atom.cpp                  |  6 +--
 src/REACTION/fix_bond_react.cpp               |  9 +++--
 src/REAXFF/fix_acks2_reaxff.cpp               |  7 ++--
 src/REAXFF/fix_qeq_reaxff.cpp                 |  6 +--
 src/REAXFF/pair_reaxff.cpp                    |  7 ++--
 src/SPIN/fix_nve_spin.cpp                     | 10 ++---
 src/SPIN/min_spin_cg.cpp                      |  2 +-
 src/SPIN/min_spin_lbfgs.cpp                   |  2 +-
 src/SPIN/neb_spin.cpp                         |  8 ++--
 src/SRD/fix_srd.cpp                           | 23 +++++------
 src/UEF/fix_nh_uef.cpp                        |  6 ++-
 src/compute_centroid_stress_atom.cpp          |  6 +--
 src/neighbor.cpp                              | 15 ++++----
 64 files changed, 285 insertions(+), 256 deletions(-)

diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp
index 53cdecc8f1..71b8a82cc7 100644
--- a/src/ASPHERE/pair_gayberne.cpp
+++ b/src/ASPHERE/pair_gayberne.cpp
@@ -36,9 +36,9 @@ using namespace LAMMPS_NS;
 static const char cite_pair_gayberne[] =
   "pair gayberne command: doi:10.1063/1.3058435\n\n"
   "@Article{Brown09,\n"
-  " author =  {W. M. Brown, M. K. Petersen, S. J. Plimpton, and G. S. Grest},\n"
-  " title =   {Liquid crystal nanodroplets in solution},\n"
-  " journal = {J.~Chem.~Phys.},\n"
+  " author =  {W. M. Brown and M. K. Petersen and S. J. Plimpton and G. S. Grest},\n"
+  " title =   {Liquid Crystal Nanodroplets in Solution},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2009,\n"
   " volume =  130,\n"
   " number =  4,\n"
diff --git a/src/BOCS/fix_bocs.cpp b/src/BOCS/fix_bocs.cpp
index 204994f21f..449deefd59 100644
--- a/src/BOCS/fix_bocs.cpp
+++ b/src/BOCS/fix_bocs.cpp
@@ -44,7 +44,8 @@ using namespace FixConst;
 static const char cite_user_bocs_package[] =
   "BOCS package: doi:10.1021/acs.jpcb.7b09993\n\n"
   "@Article{Dunn2018,\n"
-  " author = {NJH Dunn, KM Lebold, MR DeLyser, JF Rudzinski, WG Noid},\n"
+  " author = {N. J. H. Dunn and K. M. Lebold and M. R. {DeLyser} and\n"
+  "    J. F. Rudzinski and W. G. Noid},\n"
   " title = {{BOCS}: Bottom-Up Open-Source Coarse-Graining Software},\n"
   " journal = {J.~Phys.\\ Chem.~B},\n"
   " year =    2018,\n"
diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index 67bb9f7dc3..d43c9ec6eb 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -21,13 +21,13 @@
 using namespace LAMMPS_NS;
 
 static const char cite_user_dielectric_package[] =
-    "DIELECTRIC package:\n\n"
+    "DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006\n\n"
     "@Article{TrungCPC19,\n"
-    " author = {Trung Dac Nguyen, Honghao Li, Debarshee Bagchi,"
-    " Francisco J. Solis, Monica Olvera de la Cruz,\n"
-    " title = {Incorporating surface polarization effects into large-scale"
-    " coarse-grained Molecular Dynamics simulation},\n"
-    " journal = {Comp.~Phys.~Comm.},\n"
+    " author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and"
+    "   Francisco J. Solis and Olvera de la Cruz, Monica}\n"
+    " title = {Incorporating Surface Polarization Effects Into Large-Scale"
+    " Coarse-Grained Molecular Dynamics Simulation},\n"
+    " journal = {Comput.\\ Phys.\\ Commun.},\n"
     " year =    2019,\n"
     " volume =  241,\n"
     " pages =   {80--91}\n"
diff --git a/src/DIFFRACTION/compute_saed.cpp b/src/DIFFRACTION/compute_saed.cpp
index e21570d76d..6688d7a010 100644
--- a/src/DIFFRACTION/compute_saed.cpp
+++ b/src/DIFFRACTION/compute_saed.cpp
@@ -39,8 +39,8 @@ using namespace MathConst;
 static const char cite_compute_saed_c[] =
   "compute_saed command: doi:10.1088/0965-0393/21/5/055020\n\n"
   "@Article{Coleman13,\n"
-  " author = {S. P. Coleman, D. E. Spearot, L. Capolungo},\n"
-  " title = {Virtual diffraction analysis of Ni [010] symmetric tilt grain boundaries},\n"
+  " author = {S. P. Coleman and D. E. Spearot and L. Capolungo},\n"
+  " title = {Virtual Diffraction Analysis of {Ni} [010] Symmetric Tilt Grain Boundaries},\n"
   " journal = {Modelling and Simulation in Materials Science and Engineering},\n"
   " year =    2013,\n"
   " volume =  21,\n"
diff --git a/src/DIFFRACTION/compute_xrd.cpp b/src/DIFFRACTION/compute_xrd.cpp
index aef4d932a9..874fc614ce 100644
--- a/src/DIFFRACTION/compute_xrd.cpp
+++ b/src/DIFFRACTION/compute_xrd.cpp
@@ -40,8 +40,8 @@ using namespace MathConst;
 static const char cite_compute_xrd_c[] =
   "compute_xrd command: doi:10.1088/0965-0393/21/5/055020\n\n"
   "@Article{Coleman13,\n"
-  " author = {S. P. Coleman, D. E. Spearot, L. Capolungo},\n"
-  " title = {Virtual diffraction analysis of Ni [010] symmetric tilt grain boundaries},\n"
+  " author = {S. P. Coleman and D. E. Spearot and L. Capolungo},\n"
+  " title = {Virtual Diffraction Analysis of {Ni} [010] Symmetric Tilt Grain Boundaries},\n"
   " journal = {Modelling and Simulation in Materials Science and Engineering},\n"
   " year =    2013,\n"
   " volume =  21,\n"
diff --git a/src/DPD-MESO/pair_edpd.cpp b/src/DPD-MESO/pair_edpd.cpp
index e9e379273b..9050ac9dd7 100644
--- a/src/DPD-MESO/pair_edpd.cpp
+++ b/src/DPD-MESO/pair_edpd.cpp
@@ -44,7 +44,7 @@ static const char cite_pair_edpd[] =
   "pair edpd command: doi:10.1016/j.jcp.2014.02.003\n\n"
   "@Article{ZLi2014_JCP,\n"
   " author = {Li, Z. and Tang, Y.-H. and Lei, H. and Caswell, B. and Karniadakis, G.E.},\n"
-  " title = {Energy-conserving dissipative particle dynamics with temperature-dependent properties},\n"
+  " title = {Energy-Conserving Dissipative Particle Dynamics with Temperature-Dependent Properties},\n"
   " journal = {Journal of Computational Physics},\n"
   " year =    {2014},\n"
   " volume =  {265},\n"
@@ -52,7 +52,7 @@ static const char cite_pair_edpd[] =
   "}\n\n"
   "@Article{ZLi2015_CC,\n"
   " author = {Li, Z. and Tang, Y.-H. and Li, X. and Karniadakis, G.E.},\n"
-  " title = {Mesoscale modeling of phase transition dynamics of thermoresponsive polymers},\n"
+  " title = {Mesoscale Modeling of Phase Transition Dynamics of Thermoresponsive Polymers},\n"
   " journal = {Chemical Communications},\n"
   " year =    {2015},\n"
   " volume =  {51},\n"
diff --git a/src/DPD-MESO/pair_mdpd.cpp b/src/DPD-MESO/pair_mdpd.cpp
index b4878cd27c..c08ac2dde3 100644
--- a/src/DPD-MESO/pair_mdpd.cpp
+++ b/src/DPD-MESO/pair_mdpd.cpp
@@ -39,8 +39,8 @@ using namespace LAMMPS_NS;
 static const char cite_pair_mdpd[] =
   "pair mdpd command: doi:10.1063/1.4812366\n\n"
   "@Article{ZLi2013_POF,\n"
-  " author = {Li, Z. and Hu, G.H. and Wang, Z.L. and Ma Y.B. and Zhou, Z.W.},\n"
-  " title = {Three dimensional flow structures in a moving droplet on substrate: a dissipative particle dynamics study},\n"
+  " author = {Li, Z. and Hu, G. H. and Wang, Z. L. and Ma Y. B. and Zhou, Z. W.},\n"
+  " title = {Three Dimensional Flow Structures in a Moving Droplet on Substrate: a Dissipative Particle Dynamics Study},\n"
   " journal = {Physics of Fluids},\n"
   " year = {2013},\n"
   " volume = {25},\n"
diff --git a/src/DPD-MESO/pair_tdpd.cpp b/src/DPD-MESO/pair_tdpd.cpp
index 448cc41181..6efe3f4546 100644
--- a/src/DPD-MESO/pair_tdpd.cpp
+++ b/src/DPD-MESO/pair_tdpd.cpp
@@ -42,8 +42,8 @@ using namespace LAMMPS_NS;
 static const char cite_pair_tdpd[] =
   "pair tdpd command: doi:10.1063/1.4923254\n\n"
   "@Article{ZLi2015_JCP,\n"
-  " author = {Li, Z. and Yazdani, A. and Tartakovsky, A. and Karniadakis, G.E.},\n"
-  " title = {Transport dissipative particle dynamics model for mesoscopic advection-diffusion-reaction problems},\n"
+  " author = {Li, Z. and Yazdani, A. and Tartakovsky, A. and Karniadakis, G. E.},\n"
+  " title = {Transport Dissipative Particle Dynamics Model for Mesoscopic Advection-Diffusion-Reaction Problems},\n"
   " journal = {The Journal of Chemical Physics},\n"
   " year = {2015},\n"
   " volume = {143},\n"
diff --git a/src/DPD-REACT/fix_shardlow.cpp b/src/DPD-REACT/fix_shardlow.cpp
index 7ab8c6f857..41239c9058 100644
--- a/src/DPD-REACT/fix_shardlow.cpp
+++ b/src/DPD-REACT/fix_shardlow.cpp
@@ -63,21 +63,22 @@ using namespace random_external_state;
 #define EPSILON_SQUARED ((EPSILON) * (EPSILON))
 
 static const char cite_fix_shardlow[] =
-  "fix shardlow command:\n\n"
+  "fix shardlow command: doi:10.1016/j.cpc.2014.03.029, doi:10.1063/1.3660209\n\n"
   "@Article{Larentzos14,\n"
-  " author = {J. P. Larentzos, J. K. Brennan, J. D. Moore, M. Lisal, W. D. Mattson},\n"
-  " title = {Parallel implementation of isothermal and isoenergetic Dissipative Particle Dynamics using Shardlow-like splitting algorithms},\n"
-  " journal = {Computer Physics Communications},\n"
+  " author = {J. P. Larentzos and J. K. Brennan and J. D. Moore and M. Lisal and W. D. Mattson},\n"
+  " title = {Parallel Implementation of Isothermal and Isoenergetic Dissipative Particle Dynamics Using {S}hardlow-Like Splitting Algorithms},\n"
+  " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2014,\n"
   " volume =  185\n"
   " pages =   {1987--1998}\n"
   "}\n\n"
   "@Article{Lisal11,\n"
-  " author = {M. Lisal, J. K. Brennan, J. Bonet Avalos},\n"
-  " title = {Dissipative particle dynamics at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using Shardlow-like splitting algorithms},\n"
-  " journal = {Journal of Chemical Physics},\n"
+  " author = {M. Lisal and  J. K. Brennan and J. Bonet Avalos},\n"
+  " title = {Dissipative Particle Dynamics at Isothermal, Isobaric, Isoenergetic, and Isoenthalpic Conditions Using {S}hardlow-Like Splitting Algorithms},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2011,\n"
-  " volume =  135\n"
+  " volume =  135,\n"
+  " number =  20,\n"
   " pages =   {204105}\n"
   "}\n\n";
 
diff --git a/src/DPD-REACT/pair_multi_lucy.cpp b/src/DPD-REACT/pair_multi_lucy.cpp
index 009ebfc21f..bb6792da74 100644
--- a/src/DPD-REACT/pair_multi_lucy.cpp
+++ b/src/DPD-REACT/pair_multi_lucy.cpp
@@ -44,13 +44,14 @@ enum{NONE,RLINEAR,RSQ};
 #define MAXLINE 1024
 
 static const char cite_pair_multi_lucy[] =
-  "pair_style multi/lucy command:\n\n"
+  "pair_style multi/lucy command: doi:10.1063/1.4942520\n\n"
   "@Article{Moore16,\n"
-  " author = {J.D. Moore, B.C. Barnes, S. Izvekov, M. Lisal, M.S. Sellers, D.E. Taylor and J. K. Brennan},\n"
-  " title = {A coarse-grain force field for RDX:  Density dependent and energy conserving},\n"
-  " journal = {J. Chem. Phys.},\n"
+  " author = {J. D. Moore and B. C. Barnes and S. Izvekov and M. Lisal and M. S. Sellers and D. E. Taylor and J. K. Brennan},\n"
+  " title = {A Coarse-Grain Force Field for {RDX}:  Density Dependent and Energy Conserving},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2016,\n"
   " volume =  144\n"
+  " number =  10,\n"
   " pages =   {104501}\n"
   "}\n\n";
 
diff --git a/src/DPD-REACT/pair_multi_lucy_rx.cpp b/src/DPD-REACT/pair_multi_lucy_rx.cpp
index bd508707dd..c2a3f1a55e 100644
--- a/src/DPD-REACT/pair_multi_lucy_rx.cpp
+++ b/src/DPD-REACT/pair_multi_lucy_rx.cpp
@@ -55,11 +55,11 @@ enum{NONE,RLINEAR,RSQ};
 #define isOneFluid(_site) ( (_site) == oneFluidParameter )
 
 static const char cite_pair_multi_lucy_rx[] =
-  "pair_style multi/lucy/rx command:\n\n"
+  "pair_style multi/lucy/rx command: doi:10.1063/1.4942520\n\n"
   "@Article{Moore16,\n"
-  " author = {J.D. Moore, B.C. Barnes, S. Izvekov, M. Lisal, M.S. Sellers, D.E. Taylor and J. K. Brennan},\n"
-  " title = {A coarse-grain force field for RDX:  Density dependent and energy conserving},\n"
-  " journal = {J. Chem. Phys.},\n"
+  " author = {J. D. Moore and B. C. Barnes and S. Izvekov and M. Lisal and M. S. Sellers and D. E. Taylor and J. K. Brennan},\n"
+  " title = {A Coarse-Grain Force Field for {RDX}:  {D}ensity Dependent and Energy Conserving},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2016,\n"
   " volume =  144\n"
   " pages =   {104501}\n"
diff --git a/src/EFF/atom_vec_electron.cpp b/src/EFF/atom_vec_electron.cpp
index 1f9d1f3e65..76d6a98bcd 100644
--- a/src/EFF/atom_vec_electron.cpp
+++ b/src/EFF/atom_vec_electron.cpp
@@ -23,14 +23,15 @@
 using namespace LAMMPS_NS;
 
 static const char cite_user_eff_package[] =
-    "EFF package:\n\n"
+    "EFF package: doi:10.1002/jcc.21637\n\n"
     "@Article{Jaramillo-Botero11,\n"
-    " author = {A. Jaramillo-Botero, J. Su, A. Qi, W. A. Goddard III},\n"
+    " author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.},\n"
     " title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing "
     "Material Properties and Phenomena in Extreme Environments},\n"
     " journal = {J.~Comp.~Chem.},\n"
     " year =    2011,\n"
     " volume =  32,\n"
+    " number =  3,\n"
     " pages =   {497--512}\n"
     "}\n\n";
 
diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
index 2dde2397db..257dcb4f51 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
@@ -37,10 +37,10 @@ using namespace LAMMPS_NS;
 ------------------------------------------------------------------------------------*/
 
 static const char cite_compute_stress_cartesian[] =
-    "compute stress/cartesian:\n\n"
+    "compute stress/cartesian: doi:10.3390/nano11010165\n\n"
     "@article{galteland2021nanothermodynamic,\n"
-    "title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a "
-    "slit pore},\n"
+    "title={Nanothermodynamic Description and Molecular Simulation of a Single-Phase Fluid in a "
+    "Slit Pore},\n"
     "author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe},\n"
     "journal={Nanomaterials},\n"
     "volume={11},\n"
diff --git a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp
index e4c246b469..6304744ba1 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp
@@ -43,13 +43,14 @@ using MathSpecial::square;
 ------------------------------------------------------------------------------------*/
 
 static const char cite_compute_stress_cylinder[] =
-    "compute stress/cylinder:\n\n"
+    "compute stress/cylinder: doi:10.1063/1.5037054\n\n"
     "@Article{Addington,\n"
-    " author = {C. K. Addington, Y. Long, K. E. Gubbins},\n"
-    " title = {The pressure in interfaces having cylindrical geometry},\n"
-    " journal = {J.~Chem.~Phys.},\n"
+    " author = {C. K. Addington and Y. Long and K. E. Gubbins},\n"
+    " title = {The Pressure in Interfaces Having Cylindrical Geometry},\n"
+    " journal = {J.~Chem.\\ Phys.},\n"
     " year =    2018,\n"
     " volume =  149,\n"
+    " number =  8,\n"
     " pages =   {084109}\n"
     "}\n\n";
 
diff --git a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp
index 18165513f9..c893d21f51 100644
--- a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp
@@ -46,11 +46,11 @@ using MathSpecial::square;
 ------------------------------------------------------------------------------------*/
 
 static const char cite_compute_stress_sphere[] =
-    "compute stress/spherical:\n\n"
+    "compute stress/spherical: doi:10.48550/arXiv.2201.13060\n\n"
     "@article{galteland2022defining,\n"
-    "title={Defining the pressures of a fluid in a nanoporous, heterogeneous medium},\n"
+    "title={Defining the Pressures of a Fluid in a Nanoporous, Heterogeneous Medium},\n"
     "author={Galteland, Olav and Rauter, Michael T and Varughese, Kevin K and Bedeaux, Dick and "
-    "Kjelstrup, Signe},\n"
+    "   Kjelstrup, Signe},\n"
     "journal={arXiv preprint arXiv:2201.13060},\n"
     "year={2022}\n"
     "}\n\n";
diff --git a/src/EXTRA-FIX/fix_ave_correlate_long.cpp b/src/EXTRA-FIX/fix_ave_correlate_long.cpp
index c51ff7f3bd..9ed8a1e466 100644
--- a/src/EXTRA-FIX/fix_ave_correlate_long.cpp
+++ b/src/EXTRA-FIX/fix_ave_correlate_long.cpp
@@ -43,13 +43,14 @@ using namespace FixConst;
 enum{AUTO,UPPER,LOWER,AUTOUPPER,AUTOLOWER,FULL};
 
 static const char cite_fix_ave_correlate_long[] =
-"fix ave/correlate/long command:\n\n"
+"fix ave/correlate/long command: doi:10.1063/1.3491098\n\n"
 "@Article{Ramirez10,\n"
 " author = {Jorge Rami{\'}rez and Sathish K. Sukumaran and Bart Vorselaars and Alexei E. Likhtman},\n"
-" title =   {Efficient on the fly calculation of time correlation functions in computer simulations},"
-" journal = {J.~Chem.~Phys.},\n"
+" title =   {Efficient on the Fly Calculation of Time Correlation Functions in Computer Simulations},"
+" journal = {J.~Chem.\\ Phys.},\n"
 " year =    2010,\n"
 " volume =  133,\n"
+" number =  15,\n"
 " pages =   {154103}\n"
 "}\n\n";
 
diff --git a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
index 0e0ccc0ebb..f35f4ce0dd 100644
--- a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
+++ b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
@@ -35,15 +35,15 @@ using namespace FixConst;
 // ---------------------------------------------------------------------
 
 static const char cite_fix_electron_stopping_fit_c[] =
-  "fix electron/stopping/fit command:\n\n"
+  "fix electron/stopping/fit command: doi:10.1063/1.5022471\n\n"
   "@Article{Stewart2018,\n"
-  " author  = { J.A. Stewart and G. Brookman and P. Price and M. Franco and W. Ji and K. Hattar and R. Dingreville },\n"
-  " title   = { Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods },\n"
-  " journal = { Journal of Applied Physics },\n"
-  " year    = { 2018 },\n"
-  " volume  = { 123 },\n"
-  " number  = { 16 },\n"
-  " pages   = { 165902 }\n"
+  " author  = { J. A. Stewart and G. Brookman and P. Price and M. Franco and W. Ji and K. Hattar and R. Dingreville },\n"
+  " title   = { Characterizing Single Isolated Radiation-Damage Events from Molecular Dynamics via Virtual Diffraction Methods },\n"
+  " journal = {Journal of Applied Physics},\n"
+  " year    = {2018},\n"
+  " volume  = {123},\n"
+  " number  = {16},\n"
+  " pages   = {165902}\n"
   "}\n\n"
   "@Article{Lee2020,\n"
   " author  = { C.W. Lee and J.A. Stewart and S.M. Foiles and R. Dingreville and A. Schleife },\n"
diff --git a/src/EXTRA-FIX/fix_filter_corotate.cpp b/src/EXTRA-FIX/fix_filter_corotate.cpp
index e2bd982617..06eefd9ebd 100644
--- a/src/EXTRA-FIX/fix_filter_corotate.cpp
+++ b/src/EXTRA-FIX/fix_filter_corotate.cpp
@@ -46,14 +46,14 @@ using namespace FixConst;
 #define MASSDELTA 0.1
 
 static const char cite_filter_corotate[] =
-  "Mollified Impulse Method with Corotational Filter:\n\n"
+  "Mollified Impulse Method with Corotational Filter: doi:10.1016/j.jcp.2016.12.024\n\n"
   "@Article{Fath2017,\n"
   " Title ="
-  "{A fast mollified impulse method for biomolecular atomistic simulations},\n"
-  " Author = {L. Fath and M. Hochbruck and C.V. Singh},\n"
+  "{A Fast Mollified Impulse Method for Biomolecular Atomistic Simulations},\n"
+  " Author = {L. Fath and M. Hochbruck and C. V. Singh},\n"
   " Journal = {Journal of Computational Physics},\n"
   " Year = {2017},\n"
-  " Pages = {180 - 198},\n"
+  " Pages = {180--198},\n"
   " Volume = {333},\n\n"
   " Doi = {https://doi.org/10.1016/j.jcp.2016.12.024},\n"
   " ISSN = {0021-9991},\n"
diff --git a/src/EXTRA-FIX/fix_flow_gauss.cpp b/src/EXTRA-FIX/fix_flow_gauss.cpp
index a1238ea748..8b9d9dca8f 100644
--- a/src/EXTRA-FIX/fix_flow_gauss.cpp
+++ b/src/EXTRA-FIX/fix_flow_gauss.cpp
@@ -33,7 +33,7 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 
 static const char cite_flow_gauss[] =
-  "Gaussian dynamics package:\n\n"
+  "Gaussian dynamics package: doi:10.1021/acs.jpcb.6b09387\n\n"
   "@Article{strong_water_2017,\n"
   "title = {The Dynamics of Water in Porous Two-Dimensional Crystals},\n"
   "volume = {121},\n"
@@ -41,7 +41,7 @@ static const char cite_flow_gauss[] =
   "url = {https://doi.org/10.1021/acs.jpcb.6b09387},\n"
   "doi = {10.1021/acs.jpcb.6b09387},\n"
   "urldate = {2016-12-07},\n"
-  "journal = {J. Phys. Chem. B},\n"
+  "journal = {J.~Phys.\\ Chem.~B},\n"
   "author = {Strong, Steven E. and Eaves, Joel D.},\n"
   "year = {2017},\n"
   "pages = {189--207}\n"
diff --git a/src/EXTRA-FIX/fix_pafi.cpp b/src/EXTRA-FIX/fix_pafi.cpp
index d6ee4627c9..f0932c94ff 100644
--- a/src/EXTRA-FIX/fix_pafi.cpp
+++ b/src/EXTRA-FIX/fix_pafi.cpp
@@ -40,11 +40,11 @@
 using namespace LAMMPS_NS;
 
 static const char cite_fix_pafi_package[] =
-  "citation for fix pafi:\n\n"
+  "citation for fix pafi: doi:10.1103/PhysRevLett.120.135503\n\n"
   "@article{SwinburneMarinica2018,\n"
   "author={T. D. Swinburne and M. C. Marinica},\n"
-  "title={Unsupervised calculation of free energy barriers in large "
-  "crystalline systems},\n"
+  "title={Unsupervised Calculation of Free Energy Barriers in Large "
+  "Crystalline Systems},\n"
   "journal={Physical Review Letters},\n"
   "volume={120},\n"
   "number={13},\n"
diff --git a/src/EXTRA-FIX/fix_rhok.cpp b/src/EXTRA-FIX/fix_rhok.cpp
index 9bdf940a7b..077dad7f25 100644
--- a/src/EXTRA-FIX/fix_rhok.cpp
+++ b/src/EXTRA-FIX/fix_rhok.cpp
@@ -31,15 +31,15 @@ using namespace FixConst;
 using namespace MathConst;
 
 static const char cite_fix_rhok[] =
-  "Bias on the collective density field (fix rhok):\n\n"
+  "Bias on the collective density field (fix rhok): doi:10.1063/1.4818747\n\n"
   "@Article{pedersen_jcp139_104102_2013,\n"
-  "title = {Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation},\n"
+  "title = {Direct Calculation of the Solid-Liquid {G}ibbs Free Energy Difference in a Single Equilibrium Simulation},\n"
   "volume = {139},\n"
   "number = {10},\n"
   "url = {https://aip.scitation.org/doi/10.1063/1.4818747},\n"
   "doi = {10.1063/1.4818747},\n"
   "urldate = {2017-10-03},\n"
-  "journal = {J. Chem. Phys.},\n"
+  "journal = {J.~Chem.\\ Phys.},\n"
   "author = {Pedersen, Ulf R.},\n"
   "year = {2013},\n"
   "pages = {104102}\n"
diff --git a/src/EXTRA-FIX/fix_ti_spring.cpp b/src/EXTRA-FIX/fix_ti_spring.cpp
index b332c18148..48babd57a2 100644
--- a/src/EXTRA-FIX/fix_ti_spring.cpp
+++ b/src/EXTRA-FIX/fix_ti_spring.cpp
@@ -38,7 +38,7 @@ static const char cite_fix_ti_spring[] =
   "ti/spring command:\n\n"
   "@article{freitas2016,\n"
   "  author={Freitas, Rodrigo and Asta, Mark and de Koning, Maurice},\n"
-  "  title={Nonequilibrium free-energy calculation of solids using LAMMPS},\n"
+  "  title={Nonequilibrium Free-Energy Calculation of Solids Using {LAMMPS}},\n"
   "  journal={Computational Materials Science},\n"
   "  volume={112},\n"
   "  pages={333--341},\n"
diff --git a/src/EXTRA-FIX/fix_ttm_mod.cpp b/src/EXTRA-FIX/fix_ttm_mod.cpp
index 8979a30bf4..d09dcf28b5 100644
--- a/src/EXTRA-FIX/fix_ttm_mod.cpp
+++ b/src/EXTRA-FIX/fix_ttm_mod.cpp
@@ -48,11 +48,11 @@ using namespace MathConst;
 //   to spatially average consistent with the TTM grid
 
 static const char cite_fix_ttm_mod[] =
-  "fix ttm/mod command:\n\n"
+  "fix ttm/mod command: doi:10.1088/0953-8984/26/47/475401, doi:10.1002/ctpp.201310025\n\n"
   "@article{Pisarev2014,\n"
   "author = {Pisarev, V. V. and Starikov, S. V.},\n"
-  "title = {{Atomistic simulation of ion track formation in UO2.}},\n"
-  "journal = {J.~Phys.:~Condens.~Matter},\n"
+  "title = {{Atomistic Simulation of Ion Track Formation in {UO$_2$}.}},\n"
+  "journal = {J.~Phys.\\ Condens.\\ Matter},\n"
   "volume = {26},\n"
   "number = {47},\n"
   "pages = {475401},\n"
@@ -60,7 +60,7 @@ static const char cite_fix_ttm_mod[] =
   "}\n\n"
   "@article{Norman2013,\n"
   "author = {Norman, G. E. and Starikov, S. V. and Stegailov, V. V. and Saitov, I. M. and Zhilyaev, P. A.},\n"
-  "title = {{Atomistic Modeling of Warm Dense Matter in the Two-Temperature State}},\n"
+  "title = {Atomistic Modeling of Warm Dense Matter in the Two-Temperature State},\n"
   "journal = {Contrib.~Plasm.~Phys.},\n"
   "number = {2},\n"
   "volume = {53},\n"
diff --git a/src/EXTRA-MOLECULE/dihedral_table_cut.cpp b/src/EXTRA-MOLECULE/dihedral_table_cut.cpp
index 5ac3ab6ebb..986d9f1773 100644
--- a/src/EXTRA-MOLECULE/dihedral_table_cut.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_table_cut.cpp
@@ -36,13 +36,13 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 static const char cite_dihedral_tablecut[] =
-  "dihedral_style  table/cut  command:\n\n"
+  "dihedral_style  table/cut  command: doi:10.1021/acs.jctc.7b01229\n\n"
   "@Article{Salerno17,\n"
   " author =  {K. M. Salerno and N. Bernstein},\n"
   " title =   {Persistence Length, End-to-End Distance, and Structure of Coarse-Grained Polymers},\n"
-  " journal = {J.~Chem.~Theory Comput.},\n"
+  " journal = {J.~Chem.\\ Theory Comput.},\n"
   " year =    2018,\n"
-  " DOI = 10.1021/acs.jctc.7b01229"
+  " DOI = \"10.1021/acs.jctc.7b01229\"\n"
   "}\n\n";
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/EXTRA-PAIR/pair_e3b.cpp b/src/EXTRA-PAIR/pair_e3b.cpp
index 5011cc01e0..ab68b5c729 100644
--- a/src/EXTRA-PAIR/pair_e3b.cpp
+++ b/src/EXTRA-PAIR/pair_e3b.cpp
@@ -468,40 +468,40 @@ void PairE3B::init_style()
 }
 
 static const char cite_E3B1[] =
-    "Explicit Three-Body (E3B) potential for water:\n\n"
+    "Explicit Three-Body (E3B) potential for water: doi:10.1021/jp8009468\n\n"
     "@article{kumar_water_2008,\n"
     "title = {Water Simulation Model with Explicit Three-Molecule Interactions},\n"
     "volume = {112},\n"
-    "doi = {10.1021/jp8009468},\n"
     "number = {28},\n"
-    "journal = {J Phys. Chem. B},\n"
+    "doi = {10.1021/jp8009468},\n"
+    "journal = {J.~Phys.\\ Chem.~B},\n"
     "author = {Kumar, R. and Skinner, J. L.},\n"
     "year = {2008},\n"
     "pages = {8311--8318}\n"
     "}\n\n";
 
 static const char cite_E3B2[] =
-    "Explicit Three-Body (E3B) potential for water:\n\n"
+    "Explicit Three-Body (E3B) potential for water: doi:10.1063/1.3587053\n\n"
     "@article{tainter_robust_2011,\n"
-    "title = {Robust three-body water simulation model},\n"
+    "title = {Robust Three-Body Water Simulation Model},\n"
     "volume = {134},\n"
     "doi = {10.1063/1.3587053},\n"
     "number = {18},\n"
-    "journal = {J. Chem. Phys},\n"
+    "journal = {J.~Chem.\\ Phys},\n"
     "author = {Tainter, C. J. and Pieniazek, P. A. and Lin, Y.-S. and Skinner, J. L.},\n"
     "year = {2011},\n"
     "pages = {184501}\n"
     "}\n\n";
 
 static const char cite_E3B3[] =
-    "Explicit Three-Body (E3B) potential for water:\n\n"
+    "Explicit Three-Body (E3B) potential for water: doi:10.1021/acs.jctc.5b00117\n\n"
     "@article{tainter_reparametrized_2015,\n"
     "title = {Reparametrized {E3B} (Explicit Three-Body) Water Model Using the {TIP4P/2005} Model "
     "as a Reference},\n"
     "volume = {11},\n"
     "doi = {10.1021/acs.jctc.5b00117},\n"
     "number = {5},\n"
-    "journal = {J. Chem. Theory Comput.},\n"
+    "journal = {J.~Chem.\\ Theory Comput.},\n"
     "author = {Tainter, Craig J. and Shi, Liang and Skinner, James L.},\n"
     "year = {2015},\n"
     "pages = {2268--2277}\n"
diff --git a/src/EXTRA-PAIR/pair_lj_relres.cpp b/src/EXTRA-PAIR/pair_lj_relres.cpp
index 5d1ed4fdf0..88621fe54a 100644
--- a/src/EXTRA-PAIR/pair_lj_relres.cpp
+++ b/src/EXTRA-PAIR/pair_lj_relres.cpp
@@ -31,18 +31,18 @@
 using namespace LAMMPS_NS;
 
 static const char cite_relres[] =
-  "Pair style lj/relres: doi:10.1021/acs.jctc.0c01003\n\n"
+  "Pair style lj/relres: doi:10.1021/acs.jctc.0c01003, doi:10.1021/acs.jctc.0c01003\n\n"
   "@Article{Chaimovich1,\n"
   " author = {A. Chaimovich, C. Peter, K. Kremer},\n"
-  " title = {Relative resolution: A hybrid formalism for fluid mixtures},\n"
-  " journal = {J.~Chem.~Phys.},\n"
+  " title = {Relative Resolution: {A} Hybrid Formalism for Fluid Mixtures},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2015,\n"
   " volume =  143,\n"
   " pages =   {243107}\n"
   "@Article{Chaimovich2,\n"
-  " author = {M. Chaimovich, A. Chaimovich},\n"
+  " author = {M. Chaimovich and A. Chaimovich},\n"
   " title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS},\n"
-  " journal = {J.~Chem.~Theory~Comput.},\n"
+  " journal = {J.~Chem.\\ Theory Comput.},\n"
   " year =    2021,\n"
   " volume =  17,\n"
   " pages =   {1045--1059}\n"
diff --git a/src/EXTRA-PAIR/pair_momb.cpp b/src/EXTRA-PAIR/pair_momb.cpp
index 2adb206308..5ace279621 100644
--- a/src/EXTRA-PAIR/pair_momb.cpp
+++ b/src/EXTRA-PAIR/pair_momb.cpp
@@ -32,16 +32,16 @@
 using namespace LAMMPS_NS;
 
 static const char cite_momb[] =
-  "Pair style momb:\n\n"
+  "Pair style momb: doi:10.1021/jp412098n\n\n"
   "@Article{pair_momb_2015,\n"
-  "title = {A force field for describing the polyvinylpyrrolidone-mediated"
-       " solution-phase synthesis of shape-selective Ag nanoparticles.},\n"
+  "title = {A Force Field for Describing the Polyvinylpyrrolidone-Mediated"
+       " Solution-Phase Synthesis of Shape-Selective {Ag} Nanoparticles.},\n"
   "volume = {118},\n"
   "number = {6},\n"
   "url = {https://doi.org/10.1021/jp412098n},\n"
   "doi = {10.1021/jp412098n},\n"
-  "journal = {J. Phys. Chem. C},\n"
-  "author = {Zhou, Ya, Wissam A. Saidi, and Kristen A. Fichthorn},\n"
+  "journal = {J.~Phys.\ Chem.~C},\n"
+  "author = {Zhou, Ya and Wissam A. Saidi and Kristen A. Fichthorn},\n"
   "year = {2014},\n"
   "pages = {3366--3374}\n"
   "}\n\n";
diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index e6f682a2a3..4a3b79ce51 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -53,51 +53,57 @@ extern double lmp_gpu_update_bin_size(const double subx, const double suby, cons
                                       const int nlocal, const double cut);
 
 static const char cite_gpu_package[] =
-  "GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021\n\n"
+  "GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021, doi:10.1016/j.cpc.2011.10.012, doi:10.1016/j.cpc.2013.08.002, doi:10.1016/j.commatsci.2014.10.068, doi:10.1016/j.cpc.2016.10.020, doi:10.3233/APC200086\n\n"
   "@Article{Brown11,\n"
-  " author = {W. M. Brown, P. Wang, S. J. Plimpton, A. N. Tharrington},\n"
-  " title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Short Range Forces},\n"
-  " journal = {Comp.~Phys.~Comm.},\n"
+  " author = {W. M. Brown and P. Wang and S. J. Plimpton and A. N. Tharrington},\n"
+  " title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Short Range Forces},\n"
+  " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2011,\n"
   " volume =  182,\n"
-  " pages =   {898--911}\n"
+  " pages =   {898--911},\n"
+  " doi =     {10.1016/j.cpc.2010.12.021}\n"
   "}\n\n"
   "@Article{Brown12,\n"
   " author = {W. M. Brown, A. Kohlmeyer, S. J. Plimpton, A. N. Tharrington},\n"
   " title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh},\n"
-  " journal = {Comp.~Phys.~Comm.},\n"
+  " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2012,\n"
   " volume =  183,\n"
+  " doi =     {10.1016/j.cpc.2011.10.012},\n"
   " pages =   {449--459}\n"
   "}\n\n"
   "@Article{Brown13,\n"
   " author = {W. M. Brown, Y. Masako},\n"
-  " title = {Implementing Molecular Dynamics on Hybrid High Performance Computers – Three-Body Potentials},\n"
-  " journal = {Comp.~Phys.~Comm.},\n"
+  " title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Three-Body Potentials},\n"
+  " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2013,\n"
   " volume =  184,\n"
-  " pages =   {2785--2793}\n"
+  " pages =   {2785--2793},\n"
+  " doi =     {10.1016/j.cpc.2013.08.002},\n"
   "}\n\n"
   "@Article{Trung15,\n"
   " author = {T. D. Nguyen, S. J. Plimpton},\n"
-  " title = {Accelerating dissipative particle dynamics simulations for soft matter systems},\n"
-  " journal = {Comput.~Mater.~Sci.},\n"
+  " title = {Accelerating Dissipative Particle Dynamics Simulations for Soft Matter Systems},\n"
+  " journal = {Comput.\\ Mater.\\ Sci.},\n"
   " year =    2015,\n"
+  " doi =     {10.1016/j.commatsci.2014.10.068},\n"
   " volume =  100,\n"
   " pages =   {173--180}\n"
   "}\n\n"
   "@Article{Trung17,\n"
   " author = {T. D. Nguyen},\n"
-  " title = {GPU-accelerated Tersoff potentials for massively parallel Molecular Dynamics simulations},\n"
-  " journal = {Comp.~Phys.~Comm.},\n"
+  " title = {{GPU}-Accelerated {T}ersoff Potentials for Massively Parallel Molecular Dynamics Simulations},\n"
+  " journal = {Comput.\ Phys.\ Commun.},\n"
   " year =    2017,\n"
+  " doi =     {10.1016/j.cpc.2016.10.020},\n"
   " volume =  212,\n"
   " pages =   {113--122}\n"
   "}\n\n"
-  "@Article{Nikolskiy19,\n"
+  "@inproceedings{Nikolskiy19,\n"
   " author = {V. Nikolskiy, V. Stegailov},\n"
-  " title = {GPU acceleration of four-site water models in LAMMPS},\n"
-  " journal = {Proceeding of the International Conference on Parallel Computing (ParCo 2019), Prague, Czech Republic},\n"
+  " title = {{GPU} Acceleration of Four-Site Water Models in {LAMMPS}},\n"
+  " booktitle = {Proceedings of the International Conference on Parallel Computing (ParCo 2019), Prague, Czech Republic},\n"
+  " doi =     {10.3233/APC200086}\n"
   " year =    2019\n"
   "}\n\n";
 
diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
index 49b2adbd33..fbcadbd94f 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
@@ -47,11 +47,11 @@ using namespace InterLayer;
 static const char cite_ilp[] =
     "ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848\n"
     "@Article{Ouyang2018\n"
-    " author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},\n"
+    " author = {W. Ouyang and D. Mandelli and M. Urbakh and O. Hod},\n"
     " title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},\n"
     " journal = {Nano Letters},\n"
     " volume =  18,\n"
-    " pages =   {6009}\n"
+    " pages =   6009\n"
     " year =    2018,\n"
     "}\n\n";
 
diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp
index 52119cbf12..e15b93de0e 100644
--- a/src/INTERLAYER/pair_ilp_tmd.cpp
+++ b/src/INTERLAYER/pair_ilp_tmd.cpp
@@ -42,17 +42,18 @@ using namespace InterLayer;
 #define DELTA 4
 #define PGDELTA 1
 
-static const char cite_ilp_tmd[] = "ilp/tmd potential doi/10.1021/acs.jctc.1c00782\n"
-                                   "@Article{Ouyang2021\n"
-                                   " author = {W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. "
-                                   "Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},\n"
-                                   " title = {Anisotropic Interlayer Force Field for Transition "
-                                   "Metal Dichalcogenides: The Case of Molybdenum Disulfide},\n"
-                                   " journal = {J. Chem. Theory Comput.},\n"
-                                   " volume =  17,\n"
-                                   " pages =   {7237–7245}\n"
-                                   " year =    2021,\n"
-                                   "}\n\n";
+static const char cite_ilp_tmd[] = 
+"ilp/tmd potential doi:10.1021/acs.jctc.1c00782\n"
+   "@Article{Ouyang2021\n"
+   "  author = {W. Ouyang and R. Sofer and X. Gao and J. Hermann and\n"
+   "    A. Tkatchenko and L. Kronik and M. Urbakh and O. Hod},\n"
+   "  title = {Anisotropic Interlayer Force Field for Transition "
+   "    Metal Dichalcogenides: The Case of Molybdenum Disulfide},\n"
+   "  journal = {J.~Chem.\\ Theory Comput.},\n"
+   " volume   = 17,\n"
+   " pages    = {7237--7245}\n"
+   " year     = 2021,\n"
+   "}\n\n";
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
index 116018f18a..0f9dd9ec47 100644
--- a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
+++ b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
@@ -47,7 +47,7 @@ using namespace InterLayer;
 static const char cite_kc[] =
     "kolmogorov/crespi/full potential doi:10.1021/acs.nanolett.8b02848\n"
     "@Article{Ouyang2018\n"
-    " author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},\n"
+    " author = {W. Ouyang and D. Mandelli and M. Urbakh and O. Hod},\n"
     " title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},\n"
     " journal = {Nano Letters},\n"
     " volume =  18,\n"
diff --git a/src/INTERLAYER/pair_saip_metal.cpp b/src/INTERLAYER/pair_saip_metal.cpp
index bb23cad840..4e768a9168 100644
--- a/src/INTERLAYER/pair_saip_metal.cpp
+++ b/src/INTERLAYER/pair_saip_metal.cpp
@@ -40,13 +40,13 @@ using namespace InterLayer;
 #define PGDELTA 1
 
 static const char cite_saip[] =
-    "saip/metal potential doi.org/10.1021/acs.jctc.1c00622\n"
+    "saip/metal potential: doi:10.1021/acs.jctc.1c00622\n\n"
     "@Article{Ouyang2021\n"
-    " author = {W. Ouyang, O. Hod, and R. Guerra},\n"
+    " author = {W. Ouyang and O. Hod and R. Guerra},\n"
     " title = {Registry-Dependent Potential for Interfaces of Gold with Graphitic Systems},\n"
-    " journal = {J. Chem. Theory Comput.},\n"
+    " journal = {J.~Chem.\\ Theory Comput.},\n"
     " volume =  17,\n"
-    " pages =   {7215-7223}\n"
+    " pages =   {7215--7223}\n"
     " year =    2021,\n"
     "}\n\n";
 
diff --git a/src/LATBOLTZ/fix_lb_fluid.cpp b/src/LATBOLTZ/fix_lb_fluid.cpp
index e3662b338b..049d9ce44e 100644
--- a/src/LATBOLTZ/fix_lb_fluid.cpp
+++ b/src/LATBOLTZ/fix_lb_fluid.cpp
@@ -45,11 +45,11 @@ using namespace FixConst;
 static const char cite_fix_lbfluid[] =
     "fix lb/fluid command: doi:10.1016/j.cpc.2022.108318\n\n"
     "@Article{Denniston et al.,\n"
-    " author = {C. Denniston, N. Afrasiabian, M.G. Cole-Andre,"
-    "F.E. Mackay, S.T.T. Ollila, T. Whitehead},\n"
-    " title =   {LAMMPS lb/fluid fix version 2: Improved Hydrodynamic "
-    "Forces Implemented into LAMMPS through a lattice-Boltzmann fluid},"
-    " journal = {Comp.~Phys.~Comm.},\n"
+    "  author = {C. Denniston and N. Afrasiabian and M. G. Cole-Andre,"
+    "    F. E. Mackay and S. T. T. Ollila and T. Whitehead},\n"
+    " title =   {{LAMMPS} lb/fluid fix version 2: Improved Hydrodynamic "
+    "    Forces Implemented into {LAMMPS} Through a Lattice-{B}oltzmann Fluid},"
+    " journal = {Comput.\\ Phys.\\ Commun.},\n"
     " year =    2022,\n"
     " volume =  275,\n"
     " pages =   {108318}\n"
diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp
index 1d1432c330..9e125c3403 100644
--- a/src/MANYBODY/pair_atm.cpp
+++ b/src/MANYBODY/pair_atm.cpp
@@ -35,8 +35,8 @@ static const char cite_atm_package[] =
   "ATM package: doi:10.1063/1.4704930\n\n"
   "@Article{Lishchuk:2012:164501,\n"
   " author = {S. V. Lishchuk},\n"
-  " title = {Role of three-body interactions in formation of bulk viscosity in liquid argon},\n"
-  " journal = {J.~Chem.~Phys.},\n"
+  " title = {Role of Three-Body Interactions in Formation of Bulk Viscosity in Liquid Argon},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2012,\n"
   " volume =  136,\n"
   " number =  16,\n"
diff --git a/src/MANYBODY/pair_edip_multi.cpp b/src/MANYBODY/pair_edip_multi.cpp
index cb50426033..07b265ba48 100644
--- a/src/MANYBODY/pair_edip_multi.cpp
+++ b/src/MANYBODY/pair_edip_multi.cpp
@@ -42,18 +42,20 @@ using namespace MathExtra;
 #define DELTA 4
 
 static const char cite_pair_edip[] =
+  "pair edip/multi: doi:10.1103/PhysRevB.86.144118, doi:10.1088/0953-8984/22/3/035802\n\n"
   "@article{cjiang2012\n"
   " author    = {Jian, Chao and Morgan, Dane, and Szlufarska, Izabella},\n"
-  " title     = {Carbon tri-interstitial defect: A model for DII center},\n"
-  " journal   = {Physical Review B},\n"
+  " title     = {Carbon Tri-Interstitial Defect: {A} Model for {D$_{\mathrm{II}}$} Center},\n"
+  " journal   = {Phys.\ Rev.~B},\n"
   " volume    = {86},\n"
   " pages     = {144118},\n"
   " year      = {2012},\n"
   "}\n\n"
   "@article{lpizzagalli2010,\n"
   " author    = {G. Lucas, M. Bertolus, and L. Pizzagalli},\n"
-  " journal   = {J. Phys. : Condens. Matter 22},\n"
+  " journal   = {J.~Phys.\ Condens.\ Matter},\n"
   " volume    = {22},\n"
+  " number    = 3,\n"
   " pages     = {035802},\n"
   " year      = {2010},\n"
   "}\n\n";
diff --git a/src/MANYBODY/pair_local_density.cpp b/src/MANYBODY/pair_local_density.cpp
index d8bfd9d03a..c9fe782eb8 100644
--- a/src/MANYBODY/pair_local_density.cpp
+++ b/src/MANYBODY/pair_local_density.cpp
@@ -37,20 +37,20 @@ using namespace LAMMPS_NS;
 #define MAXLINE 1024
 
 static const char cite_pair_local_density[] =
-  "pair_style  local/density  command:\n\n"
+  "pair_style  local/density  command: doi:10.1063/1.4958629, doi:10.1021/acs.jpcb.7b12446\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"
+  " author =  {T. Sanyal and M. Scott Shell},\n"
+  " title =   {Coarse-Grained Models Using Local-Density Potentials Optimized With the Relative Entropy: {A}pplication to Implicit Solvation},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2016,\n"
-  " DOI = doi.org/10.1063/1.4958629"
+  " DOI = {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"
+  " 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"
+  " DOI = {10.1021/acs.jpcb.7b12446}"
   "}\n\n";
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp
index 59fabc8ffe..6a7ab6dbb7 100644
--- a/src/MC/fix_bond_swap.cpp
+++ b/src/MC/fix_bond_swap.cpp
@@ -39,13 +39,14 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 
 static const char cite_fix_bond_swap[] =
-  "fix bond/swap command:\n\n"
+  "fix bond/swap command: doi:10.1063/1.1628670\n\n"
   "@Article{Auhl03,\n"
-  " author = {R. Auhl, R. Everaers, G. S. Grest, K. Kremer, S. J. Plimpton},\n"
-  " title = {Equilibration of long chain polymer melts in computer simulations},\n"
-  " journal = {J.~Chem.~Phys.},\n"
+  " author = {R. Auhl and R. Everaers and G. S. Grest and K. Kremer and S. J. Plimpton},\n"
+  " title = {Equilibration of Long Chain Polymer Melts in Computer Simulations},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2003,\n"
   " volume =  119,\n"
+  " number =  12,\n"
   " pages =   {12718--12728}\n"
   "}\n\n";
 
diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp
index 81f722bb6c..795ccb75d1 100644
--- a/src/MC/fix_charge_regulation.cpp
+++ b/src/MC/fix_charge_regulation.cpp
@@ -54,11 +54,11 @@ using namespace MathConst;
 using namespace MathSpecial;
 
 static const char cite_fix_charge_regulation[] =
-  "fix charge/regulation: \n\n"
+  "fix charge/regulation: doi:10.1063/5.0066432\n\n"
   "@Article{Curk22,\n"
-  " author = {T. Curk, J. Yuan, E. Luijten},\n"
-  " title = {Accelerated simulation method for charge regulation effects},\n"
-  " journal = {The Journal of Chemical Physics},\n"
+  " author = {T. Curk and J. Yuan and E. Luijten},\n"
+  " title = {Accelerated Simulation Method for Charge Regulation Effects},\n"
+  " journal = {Journal of Chemical Physics},\n"
   " year = 2022,\n"
   " volume = 156\n"
   "}\n\n";
diff --git a/src/MISC/pair_agni.cpp b/src/MISC/pair_agni.cpp
index ee744173fc..3c309d578b 100644
--- a/src/MISC/pair_agni.cpp
+++ b/src/MISC/pair_agni.cpp
@@ -37,13 +37,13 @@ using namespace LAMMPS_NS;
 using namespace MathSpecial;
 
 static const char cite_pair_agni[] =
-  "pair agni command:\n\n"
+  "pair agni command: doi:10.1021/acs.jpcc.9b04207\n\n"
   "@article{huan2019jpc,\n"
   " author    = {Huan, T. and Batra, R. and Chapman, J. and Kim, C. and Chandrasekaran, A. and Ramprasad, Rampi},\n"
-  " journal   = {J. Phys. Chem. C},\n"
-  " volume    = {121},\n"
+  " journal   = {J.~Phys.\\ Chem.~C},\n"
+  " volume    = {123},\n"
   " number    = {34},\n"
-  " pages     = {20715},\n"
+  " pages     = {20715--20722},\n"
   " year      = {2019},\n"
   "}\n\n";
 
diff --git a/src/MISC/pair_srp.cpp b/src/MISC/pair_srp.cpp
index bb731cdc32..1c95caadc2 100644
--- a/src/MISC/pair_srp.cpp
+++ b/src/MISC/pair_srp.cpp
@@ -52,10 +52,11 @@ using namespace LAMMPS_NS;
 #define ONETWOBIT 0x40000000
 
 static const char cite_srp[] =
+  "pair srp command: doi:10.1063/1.3698476\n\n"
   "@Article{Sirk2012\n"
-  " author = {T. Sirk and Y. Sliozberg and J. Brennan and M. Lisal and J. Andzelm},\n"
-  " title = {An enhanced entangled polymer model for dissipative particle dynamics},\n"
-  " journal = {J.~Chem.~Phys.},\n"
+  " author = {T. W. Sirk and Y. R. Sliozberg and J. K. Brennan and M. Lisal and J. W. Andzelm},\n"
+  " title = {An Enhanced Entangled Polymer Model for Dissipative Particle Dynamics},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2012,\n"
   " volume =  136,\n"
   " pages =   {134903}\n"
diff --git a/src/MISC/pair_srp_react.cpp b/src/MISC/pair_srp_react.cpp
index f486aa33b7..25975c7fb0 100644
--- a/src/MISC/pair_srp_react.cpp
+++ b/src/MISC/pair_srp_react.cpp
@@ -47,13 +47,15 @@ There is an example script for this package in examples/PACKAGES/srp_react/.
 using namespace LAMMPS_NS;
 
 static const char cite_srpreact[] =
+  "pair srp/react style: doi:10.1021/acs.jpcb.1c09570\n\n"
   "@Article{palkar2022\n"
   " author = {Palkar, Vaibhav and Kuksenok, Olga},\n"
   " title = {Controlling Degradation and Erosion of Polymer Networks: Insights from Mesoscale Modeling},\n"
-  " journal = {J. Phys. Chem. B},\n"
-  " year = {2022},\n"
-  " volume = {126},\n"
-  " pages = {336-346}\n"
+  " journal = {J.~Phys.\\ Chem.~B},\n"
+  " year = 2022,\n"
+  " volume = 126,\n"
+  " number = 1,\n"
+  " pages = {336--346}\n"
   "}\n\n";
 
 static int srp_instance = 0;
diff --git a/src/ML-HDNNP/pair_hdnnp.cpp b/src/ML-HDNNP/pair_hdnnp.cpp
index eb79a396b2..6873f76779 100644
--- a/src/ML-HDNNP/pair_hdnnp.cpp
+++ b/src/ML-HDNNP/pair_hdnnp.cpp
@@ -36,17 +36,17 @@
 using namespace LAMMPS_NS;
 
 static const char cite_user_hdnnp_package[] =
-    "ML-HDNNP package: 10.1021/acs.jctc.8b00770\n\n"
+    "ML-HDNNP package: doi:10.1021/acs.jctc.8b00770\n\n"
     "@Article{Singraber19,\n"
     " author = {Singraber, Andreas and Behler, J{\"o}rg and Dellago, Christoph},\n"
-    " title = {Library-{{Based LAMMPS Implementation}} of {{High}}-{{Dimensional Neural Network "
-    "Potentials}}},\n"
+    " title = {Library-Based {LAMMPS} Implementation of High-Dimensional\n"
+    "    Neural Network Potentials},\n"
     " year = {2019},\n"
     " month = mar,\n"
     " volume = {15},\n"
     " pages = {1827--1840},\n"
     " doi = {10.1021/acs.jctc.8b00770},\n"
-    " journal = {J.~Chem.~Theory~Comput.},\n"
+    " journal = {J.~Chem.\\ Theory Comput.},\n"
     " number = {3}\n"
     "}\n\n";
 
diff --git a/src/ML-RANN/pair_rann.cpp b/src/ML-RANN/pair_rann.cpp
index d20a750ff8..8eb95f6dfb 100644
--- a/src/ML-RANN/pair_rann.cpp
+++ b/src/ML-RANN/pair_rann.cpp
@@ -60,14 +60,14 @@ DISTRIBUTION A. Approved for public release; distribution unlimited. OPSEC#4918
 using namespace LAMMPS_NS;
 
 static const char cite_ml_rann_package[] =
-  "ML-RANN package:\n\n"
+  "ML-RANN package: doi:10.1016/j.commatsci.2020.110207\n\n"
   "@Article{Nitol2021,\n"
   " author = {Nitol, Mashroor S and Dickel, Doyl E and Barrett, Christopher D},\n"
-  " title = {Artificial neural network potential for pure zinc},\n"
+  " title = {Artificial Neural Network Potential for Pure Zinc},\n"
   " journal = {Computational Materials Science},\n"
   " year =    2021,\n"
   " volume =  188,\n"
-  " pages =   {110207}\n"
+  " pages =   110207\n"
   "}\n\n";
 
 
diff --git a/src/OPENMP/pair_reaxff_omp.cpp b/src/OPENMP/pair_reaxff_omp.cpp
index f10f5885bd..7112681b06 100644
--- a/src/OPENMP/pair_reaxff_omp.cpp
+++ b/src/OPENMP/pair_reaxff_omp.cpp
@@ -63,12 +63,14 @@ using namespace LAMMPS_NS;
 using namespace ReaxFF;
 
 static const char cite_pair_reaxff_omp[] =
-  "pair reaxff/omp and fix qeq/reaxff/omp command:\n\n"
+  "pair reaxff/omp and fix qeq/reaxff/omp command: doi:10.1177/1094342017746221\n\n"
   "@Article{Aktulga17,\n"
-  " author =  {H. M. Aktulga, C. Knight, P. Coffman, K. A. OHearn, T. R. Shan, W. Jiang},\n"
-  " title =   {Optimizing the performance of reactive molecular dynamics simulations for multi-core architectures},\n"
+  " author =  {H. M. Aktulga and C. Knight and P. Coffman and\n"
+  "    K. A. O'Hearn and T. R. Shan and W. Jiang},\n"
+  " title =   {Optimizing the Performance of Reactive Molecular Dynamics\n"
+  "    Simulations for Multi-Core Architectures},\n"
   " journal = {International Journal of High Performance Computing Applications},\n"
-  " year =    to appear\n"
+  " year =    2018\n"
   "}\n\n";
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.cpp b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
index 36fac54f52..d0ed0f917e 100644
--- a/src/OPT/pair_ilp_graphene_hbn_opt.cpp
+++ b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
@@ -42,7 +42,7 @@ static const char cite_ilp_cur[] =
     "ilp/graphene/hbn/opt potential doi:10.1145/3458817.3476137\n"
     "@inproceedings{gao2021lmff\n"
     " author = {Gao, Ping and Duan, Xiaohui and Others},\n"
-    " title = {LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous "
+    " title = {{LMFF}: Efficient and Scalable Layered Materials Force Field on Heterogeneous "
     "Many-Core Processors},\n"
     " year = {2021},\n"
     " isbn = {9781450384421},\n"
@@ -54,7 +54,7 @@ static const char cite_ilp_cur[] =
     "Networking, Storage and Analysis},\n"
     " articleno = {42},\n"
     " numpages = {14},\n"
-    " location = {St. Louis, Missouri},\n"
+    " location = {St.\\ Louis, Missouri},\n"
     " series = {SC'21},\n"
     "}\n\n";
 
diff --git a/src/ORIENT/fix_orient_bcc.cpp b/src/ORIENT/fix_orient_bcc.cpp
index 919927ea07..c8979794e8 100644
--- a/src/ORIENT/fix_orient_bcc.cpp
+++ b/src/ORIENT/fix_orient_bcc.cpp
@@ -41,14 +41,15 @@ using namespace MathConst;
 #define BIG 1000000000
 
 static const char cite_fix_orient_bcc[] =
-  "fix orient/bcc command:\n\n"
+  "fix orient/bcc command: doi:10.1016/j.commatsci.2016.02.016\n\n"
   "@Article{Wicaksono16,\n"
-  " author = {A. T. Wicaksono, C. W. Sinclair, M. Militzer},\n"
-  " title = {An atomistic study of the correlation between the migration of planar and curved grain boundaries},\n"
-  " journal = {Computational Materials Science},\n"
-  " year =    2016,\n"
-  " volume =  117,\n"
-  " pages =   {397--405}\n"
+  "  author = {A. T. Wicaksono and C. W. Sinclair and M. Militzer},\n"
+  "  title = {An Atomistic Study of the Correlation Between the Migration\n"
+  "    of Planar and Curved Grain Boundaries},\n"
+  "  journal = {Computational Materials Science},\n"
+  "  year =    2016,\n"
+  "  volume =  117,\n"
+  "  pages =   {397--405}\n"
   "}\n\n";
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/ORIENT/fix_orient_eco.cpp b/src/ORIENT/fix_orient_eco.cpp
index 7c8ff1f6aa..5f725a9e06 100644
--- a/src/ORIENT/fix_orient_eco.cpp
+++ b/src/ORIENT/fix_orient_eco.cpp
@@ -38,10 +38,10 @@ using namespace FixConst;
 using namespace MathConst;
 
 static const char cite_fix_orient_eco[] =
-  "fix orient/eco command:\n\n"
+  "fix orient/eco command: doi:j.commatsci.2020.109774\n\n"
   "@Article{Schratt20,\n"
-  " author = {A. A. Schratt, V. Mohles},\n"
-  " title = {Efficient calculation of the ECO driving force for atomistic simulations of grain boundary motion},\n"
+  " author = {A. A. Schratt and V. Mohles},\n"
+  " title = {Efficient Calculation of the {ECO} Driving Force for Atomistic Simulations of Grain Boundary Motion},\n"
   " journal = {Computational Materials Science},\n"
   " volume = {182},\n"
   " year = {2020},\n"
diff --git a/src/ORIENT/fix_orient_fcc.cpp b/src/ORIENT/fix_orient_fcc.cpp
index f64889d141..069d4b58fc 100644
--- a/src/ORIENT/fix_orient_fcc.cpp
+++ b/src/ORIENT/fix_orient_fcc.cpp
@@ -38,7 +38,7 @@ using namespace MathConst;
 #define BIG 1000000000
 
 static const char cite_fix_orient_fcc[] =
-  "fix orient/fcc command:\n\n"
+  "fix orient/fcc command: doi:10.1038/nmat1559\n\n"
   "@Article{Janssens06,\n"
   " author = {K. G. F. Janssens, D. Olmsted, E.A. Holm, S. M. Foiles, S. J. Plimpton, and P. M. Derlet},\n"
   " title = {Computing the Mobility of Grain Boundaries},\n"
diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp
index fd6b47990a..20eeef3042 100644
--- a/src/PERI/atom_vec_peri.cpp
+++ b/src/PERI/atom_vec_peri.cpp
@@ -26,13 +26,14 @@
 using namespace LAMMPS_NS;
 
 static const char cite_peri_package[] =
-    "PERI package for Peridynamics:\n\n"
+    "PERI package for Peridynamics: doi:10.1016/j.cpc.2008.06.011\n\n"
     "@Article{Parks08,\n"
-    " author = {M. L. Parks, R. B. Lehoucq, S. J. Plimpton, S. A. Silling},\n"
-    " title = {Implementing peridynamics within a molecular dynamics code},\n"
-    " journal = {Comp.~Phys.~Comm.},\n"
+    " author = {M. L. Parks and R. B. Lehoucq and S. J. Plimpton and S. A. Silling},\n"
+    " title = {Implementing Peridynamics Within a Molecular Dynamics Code},\n"
+    " journal = {Comput.\\ Phys.\\ Commun.},\n"
     " year =    2008,\n"
     " volume =  179,\n"
+    " number =  11,\n"
     " pages =   {777--783}\n"
     "}\n\n";
 
diff --git a/src/PHONON/fix_phonon.cpp b/src/PHONON/fix_phonon.cpp
index b5774ad97c..3b4f182a16 100644
--- a/src/PHONON/fix_phonon.cpp
+++ b/src/PHONON/fix_phonon.cpp
@@ -50,11 +50,11 @@ using namespace FixConst;
 enum{FORWARD=-1,BACKWARD=1};
 
 static const char cite_fix_phonon[] =
-  "fix phonon command:\n\n"
+  "fix phonon command: doi:10.1016/j.cpc.2011.04.019\n\n"
   "@Article{Kong11,\n"
   " author = {L. T. Kong},\n"
-  " title = {Phonon dispersion measured directly from molecular dynamics simulations},\n"
-  " journal = {Comp.~Phys.~Comm.},\n"
+  " title = {Phonon Dispersion Measured Directly from Molecular Dynamics Simulations},\n"
+  " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2011,\n"
   " volume =  182,\n"
   " pages =   {2201--2207}\n"
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index 20e0b7cc6b..b2b0366b9e 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -47,14 +47,15 @@ using namespace FixConst;
 #define EPSILON 1.0e-7
 
 static const char cite_fix_poems[] =
-    "fix poems command:\n\n"
+    "fix poems command: doi:10.1016/j.ijnonlinmec.2008.04.003\n\n"
     "@Article{Mukherjee08,\n"
-    " author = {R. M. Mukherjee, P. S. Crozier, S. J. Plimpton, K. S. Anderson},\n"
-    " title = {Substructured molecular dynamics using multibody dynamics algorithms},\n"
-    " journal = {Intl.~J.~Non-linear Mechanics},\n"
+    " author = {R. M. Mukherjee and P. S. Crozier and S. J. Plimpton and K. S. Anderson},\n"
+    " title = {Substructured Molecular Dynamics Using Multibody Dynamics Algorithms},\n"
+    " journal = {Intl.\\ J.\\ Non-Linear Mechanics},\n"
     " year =    2008,\n"
     " volume =  43,\n"
-    " pages =   {1045--1055}\n"
+    " number =  10,\n"
+    " pages =   {1040--1055}\n"
     "}\n\n";
 
 /* ----------------------------------------------------------------------
diff --git a/src/PTM/compute_ptm_atom.cpp b/src/PTM/compute_ptm_atom.cpp
index 10341d3cd0..5ad2c6c043 100644
--- a/src/PTM/compute_ptm_atom.cpp
+++ b/src/PTM/compute_ptm_atom.cpp
@@ -47,13 +47,13 @@ under
 using namespace LAMMPS_NS;
 
 static const char cite_user_ptm_package[] =
-    "PTM package:\n\n"
+    "PTM package: doi:10.1088/0965-0393/24/5/055007\n\n"
     "@Article{larsen2016ptm,\n"
     " author={Larsen, Peter Mahler and Schmidt, S{\\o}ren and Schi{\\o}tz, "
     "Jakob},\n"
-    " title={Robust structural identification via polyhedral template "
+    " title={Robust Structural Identification via Polyhedral Template "
     "matching},\n"
-    " journal={Modelling~Simul.~Mater.~Sci.~Eng.},\n"
+    " journal={Model.\\ Simulat.\\ Mater.\\ Sci.\\ Eng.},\n"
     " year={2016},\n"
     " number={5},\n"
     " volume={24},\n"
diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 0383449bbd..35cb239d62 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -57,10 +57,10 @@ using namespace FixConst;
 using namespace MathConst;
 
 static const char cite_fix_bond_react[] =
-  "fix bond/react: reacter.org\n\n"
+  "fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038 doi:10.1021/acs.macromol.0c02012\n\n"
   "@Article{Gissinger17,\n"
-  " author = {J. R. Gissinger, B. D. Jensen, K. E. Wise},\n"
-  " title = {Modeling chemical reactions in classical molecular dynamics simulations},\n"
+  " author = {J. R. Gissinger and B. D. Jensen and K. E. Wise},\n"
+  " title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations},\n"
   " journal = {Polymer},\n"
   " year =    2017,\n"
   " volume =  128,\n"
@@ -68,10 +68,11 @@ static const char cite_fix_bond_react[] =
   "}\n\n"
   "@Article{Gissinger20,\n"
   " author = {J. R. Gissinger, B. D. Jensen, K. E. Wise},\n"
-  " title = {REACTER: A Heuristic Method for Reactive Molecular Dynamics},\n"
+  " title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics},\n"
   " journal = {Macromolecules},\n"
   " year =    2020,\n"
   " volume =  53,\n"
+  " number =  22,\n"
   " pages =   {9953--9961}\n"
   "}\n\n";
 
diff --git a/src/REAXFF/fix_acks2_reaxff.cpp b/src/REAXFF/fix_acks2_reaxff.cpp
index be71bc761f..9d1775c272 100644
--- a/src/REAXFF/fix_acks2_reaxff.cpp
+++ b/src/REAXFF/fix_acks2_reaxff.cpp
@@ -38,13 +38,14 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 
 static const char cite_fix_acks2_reax[] =
-  "fix acks2/reaxff command:\n\n"
+  "fix acks2/reaxff command: doi:10.1137/18M1224684\n\n"
   "@Article{O'Hearn2020,\n"
-  " author = {K. A. O'Hearn, A. Alperen, and H. M. Aktulga},\n"
+  " author = {K. A. {O'Hearn} and A. Alperen and H. M. Aktulga},\n"
   " title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms},\n"
-  " journal = {SIAM J. Sci. Comput.},\n"
+  " journal = {SIAM J.\\ Sci.\\ Comput.},\n"
   " year =    2020,\n"
   " volume =  42,\n"
+  " number =  1,\n"
   " pages =   {1--22}\n"
   "}\n\n";
 
diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp
index 48e93f682a..6c03683518 100644
--- a/src/REAXFF/fix_qeq_reaxff.cpp
+++ b/src/REAXFF/fix_qeq_reaxff.cpp
@@ -54,10 +54,10 @@ static constexpr double SMALL = 1.0e-14;
 static constexpr double QSUMSMALL = 0.00001;
 
 static const char cite_fix_qeq_reaxff[] =
-  "fix qeq/reaxff command:\n\n"
+  "fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005\n\n"
   "@Article{Aktulga12,\n"
-  " author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},\n"
-  " title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},\n"
+  " author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},\n"
+  " title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},\n"
   " journal = {Parallel Computing},\n"
   " year =    2012,\n"
   " volume =  38,\n"
diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp
index e78edea9a9..3af6ad77d0 100644
--- a/src/REAXFF/pair_reaxff.cpp
+++ b/src/REAXFF/pair_reaxff.cpp
@@ -46,13 +46,14 @@ using namespace LAMMPS_NS;
 using namespace ReaxFF;
 
 static const char cite_pair_reax_c[] =
-  "pair reaxff command:\n\n"
+  "pair reaxff command: doi:10.1016/j.parco.2011.08.005\n\n"
   "@Article{Aktulga12,\n"
-  " author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},\n"
-  " title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},\n"
+  " author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},\n"
+  " title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},\n"
   " journal = {Parallel Computing},\n"
   " year =    2012,\n"
   " volume =  38,\n"
+  " number =  {4--5}\n"
   " pages =   {245--259}\n"
   "}\n\n";
 
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index 062f3c1b00..b075c2f88b 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -45,14 +45,14 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 
 static const char cite_fix_nve_spin[] =
-  "fix nve/spin command:\n\n"
+  "fix nve/spin command: doi:10.1016/j.jcp.2018.06.042\n\n"
   "@article{tranchida2018massively,\n"
-  "title={Massively parallel symplectic algorithm for coupled magnetic spin "
-  "dynamics and molecular dynamics},\n"
-  "author={Tranchida, J and Plimpton, SJ and Thibaudeau, P and Thompson, AP},\n"
+  "title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin "
+  "   Dynamics and Molecular Dynamics},\n"
+  "author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},\n"
   "journal={Journal of Computational Physics},\n"
   "volume={372},\n"
-  "pages={406-425},\n"
+  "pages={406--425},\n"
   "year={2018},\n"
   "publisher={Elsevier}\n"
   "doi={10.1016/j.jcp.2018.06.042}\n"
diff --git a/src/SPIN/min_spin_cg.cpp b/src/SPIN/min_spin_cg.cpp
index 9867f7aab5..84540a4a7f 100644
--- a/src/SPIN/min_spin_cg.cpp
+++ b/src/SPIN/min_spin_cg.cpp
@@ -43,7 +43,7 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 static const char cite_minstyle_spin_cg[] =
-  "min_style spin/cg command:\n\n"
+  "min_style spin/cg command: doi:10.48550/arXiv.1904.02669\n\n"
   "@article{ivanov2019fast,\n"
   "title={Fast and Robust Algorithm for the Minimisation of the Energy of "
   "Spin Systems},\n"
diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp
index de3b70f01f..ad019efa56 100644
--- a/src/SPIN/min_spin_lbfgs.cpp
+++ b/src/SPIN/min_spin_lbfgs.cpp
@@ -46,7 +46,7 @@ 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"
+  "    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"
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index 692883fc0a..eea9baecf8 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -48,12 +48,12 @@
 using namespace LAMMPS_NS;
 
 static const char cite_neb_spin[] =
-  "neb/spin command:\n\n"
+  "neb/spin command: doi:10.1016/j.cpc.2015.07.001\n\n"
   "@article{bessarab2015method,\n"
   "title={Method for finding mechanism and activation energy of "
-  "magnetic transitions, applied to skyrmion and antivortex "
-  "annihilation},\n"
-  "author={Bessarab, P.F. and Uzdin, V.M. and J{\'o}nsson, H.},\n"
+  "  magnetic transitions, applied to skyrmion and antivortex "
+  "  annihilation},\n"
+  "author={Bessarab, P. F. and Uzdin, V. M. and J{\'o}nsson, H.},\n"
   "journal={Computer Physics Communications},\n"
   "volume={196},\n"
   "pages={335--347},\n"
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index 76c5237f2d..cb6afaf082 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -60,17 +60,18 @@ enum { SHIFT_NO, SHIFT_YES, SHIFT_POSSIBLE };
 #define TOLERANCE 0.00001
 #define MAXITER 20
 
-static const char cite_fix_srd[] = "fix srd command:\n\n"
-                                   "@Article{Petersen10,\n"
-                                   " author = {M. K. Petersen, J. B. Lechman, S. J. Plimpton, G. "
-                                   "S. Grest, P. J. in 't Veld, P. R. Schunk},\n"
-                                   " title =   {Mesoscale Hydrodynamics via Stochastic Rotation "
-                                   "Dynamics: Comparison with Lennard-Jones Fluid},"
-                                   " journal = {J.~Chem.~Phys.},\n"
-                                   " year =    2010,\n"
-                                   " volume =  132,\n"
-                                   " pages =   {174106}\n"
-                                   "}\n\n";
+static const char cite_fix_srd[] =
+   "fix srd command: doi:10.1063/1.3419070\n\n"
+   "@Article{Petersen10,\n"
+   " author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and\n"
+   " G. S. Grest and in 't Veld, P. J. and P. R. Schunk},\n"
+   " title =   {Mesoscale Hydrodynamics via Stochastic Rotation\n"
+   "    Dynamics: Comparison with Lennard-Jones Fluid},\n"
+   " journal = {J.~Chem.\\ Phys.},\n"
+   " year =    2010,\n"
+   " volume =  132,\n"
+   " pages =   174106\n"
+   "}\n\n";
 
 //#define SRD_DEBUG 1
 //#define SRD_DEBUG_ATOMID 58
diff --git a/src/UEF/fix_nh_uef.cpp b/src/UEF/fix_nh_uef.cpp
index 720c960252..06cb611893 100644
--- a/src/UEF/fix_nh_uef.cpp
+++ b/src/UEF/fix_nh_uef.cpp
@@ -44,14 +44,16 @@ enum{ISO,ANISO,TRICLINIC};
 // citation info
 
 static const char cite_user_uef_package[] =
-  "UEF package:\n\n"
+  "UEF package: src:10.1063/1.4972894\n\n"
   "@Article{NicholsonRutledge16,\n"
   "author = {David A. Nicholson and Gregory C. Rutledge},\n"
-  "title = {Molecular simulation of flow-enhanced nucleation in n-eicosane melts under steady shear and uniaxial extension},\n"
+  "title = {Molecular Simulation of Flow-Enhanced Nucleation in\n",
+  "   {$n$}-Eicosane Melts Under Steady Shear and Uniaxial Extension},\n"
   "journal = {The Journal of Chemical Physics},\n"
   "volume = {145},\n"
   "number = {24},\n"
   "pages = {244903},\n"
+  "doi = {10.1063/1.4972894},\n",
   "year = {2016}\n"
   "}\n\n";
 
diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp
index ee362927cf..1c8fee08c7 100644
--- a/src/compute_centroid_stress_atom.cpp
+++ b/src/compute_centroid_stress_atom.cpp
@@ -38,10 +38,10 @@ enum { NOBIAS, BIAS };
 static const char cite_centroid_angle_improper_dihedral[] =
     "compute centroid/stress/atom for angles, impropers and dihedrals:\n\n"
     "@article{PhysRevE.99.051301,\n"
-    " title = {Application of atomic stress to compute heat flux via molecular dynamics for "
-    "systems with many-body interactions},\n"
+    " title = {Application of Atomic Stress to Compute Heat Flux via Molecular Dynamics for "
+    "Systems With Many-Body Interactions},\n"
     " author = {Surblys, Donatas and Matsubara, Hiroki and Kikugawa, Gota and Ohara, Taku},\n"
-    " journal = {Physical Review E},\n"
+    " journal = {Physical Review~E},\n"
     " volume = {99},\n"
     " issue = {5},\n"
     " pages = {051301},\n"
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index b6b095ddf4..9ff7ce0df2 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -68,24 +68,23 @@ enum{NONE,ALL,PARTIAL,TEMPLATE};
 static const char cite_neigh_multi_old[] =
   "neighbor multi/old command: doi:10.1016/j.cpc.2008.03.005\n\n"
   "@Article{Intveld08,\n"
-  " author =  {P.{\\,}J.~in{\\,}'t~Veld and S.{\\,}J.~Plimpton"
-  " and G.{\\,}S.~Grest},\n"
+  " author =  {in 't Veld, P. J. and S. J. Plimpton and G. S. Grest},\n"
   " title =   {Accurate and Efficient Methods for Modeling Colloidal\n"
   "            Mixtures in an Explicit Solvent using Molecular Dynamics},\n"
-  " journal = {Comp.~Phys.~Comm.},\n"
+  " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2008,\n"
   " volume =  179,\n"
+  " number =  5,\n"
   " pages =   {320--329}\n"
   "}\n\n";
 
 static const char cite_neigh_multi[] =
   "neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2\n\n"
   "@Article{Intveld08,\n"
-  " author =  {P.{\\,}J.~in{\\,}'t~Veld and S.{\\,}J.~Plimpton"
-  " and G.{\\,}S.~Grest},\n"
+  " author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},\n"
   " title =   {Accurate and Efficient Methods for Modeling Colloidal\n"
   "            Mixtures in an Explicit Solvent using Molecular Dynamics},\n"
-  " journal = {Comp.~Phys.~Comm.},\n"
+  " journal = {Comput.\\ Phys.\\ Commut.},\n"
   " year =    2008,\n"
   " volume =  179,\n"
   " pages =   {320--329}\n"
@@ -97,8 +96,8 @@ static const char cite_neigh_multi[] =
   "}\n\n"
   "@article{Shire2020,\n"
   " author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},\n"
-  " title = {DEM simulations of polydisperse media: efficient contact\n"
-  "          detection applied to investigate the quasi-static limit},\n"
+  " title = {{DEM} Simulations of Polydisperse Media: Efficient Contact\n"
+  "          Detection Applied to Investigate the Quasi-Static Limit},\n"
   " journal = {Computational Particle Mechanics},\n"
   " year = {2020}\n"
   "}\n\n";

From d599a541b56091aa79e8af317106c1a3210028ab Mon Sep 17 00:00:00 2001
From: Jiancheng Chen <2742581175@qq.com>
Date: Sat, 13 Aug 2022 19:10:57 +0800
Subject: [PATCH 231/443] improved some error messages in velocity.cpp and
 dump.cpp

---
 src/dump.cpp     | 62 ++++++++++++++++++++++++------------------------
 src/velocity.cpp | 38 ++++++++++++++---------------
 2 files changed, 50 insertions(+), 50 deletions(-)

diff --git a/src/dump.cpp b/src/dump.cpp
index 9a8bac052a..b0d1cc1408 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -1035,31 +1035,31 @@ void Dump::balance()
 
 void Dump::modify_params(int narg, char **arg)
 {
-  if (narg == 0) error->all(FLERR,"Illegal dump_modify command");
+  if (narg == 0) utils::missing_cmd_args(FLERR, "dump_modify", error);
 
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"append") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify append", error);
       append_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"buffer") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify buffer", error);
       buffer_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       if (buffer_flag && buffer_allow == 0)
         error->all(FLERR,"Dump_modify buffer yes not allowed for this style");
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"delay") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify delay", error);
       delaystep = utils::bnumeric(FLERR,arg[iarg+1],false,lmp);
       if (delaystep >= 0) delay_flag = 1;
       else delay_flag = 0;
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"every") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify every", error);
       int idump;
       for (idump = 0; idump < output->ndump; idump++)
         if (strcmp(id,output->dump[idump]->id) == 0) break;
@@ -1070,14 +1070,14 @@ void Dump::modify_params(int narg, char **arg)
         n = 0;
       } else {
         n = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-        if (n <= 0) error->all(FLERR,"Illegal dump_modify command");
+        if (n <= 0) error->all(FLERR, "Invalid dump_modify every argument: {}", n);
       }
       output->mode_dump[idump] = 0;
       output->every_dump[idump] = n;
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"every/time") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify every/time", error);
       int idump;
       for (idump = 0; idump < output->ndump; idump++)
         if (strcmp(id,output->dump[idump]->id) == 0) break;
@@ -1088,7 +1088,7 @@ void Dump::modify_params(int narg, char **arg)
         delta = 0.0;
       } else {
         delta = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-        if (delta <= 0.0) error->all(FLERR,"Illegal dump_modify command");
+        if (delta <= 0.0) error->all(FLERR, "Invalid dump_modify every/time argument: {}", delta);
       }
       output->mode_dump[idump] = 1;
       output->every_time_dump[idump] = delta;
@@ -1096,11 +1096,11 @@ void Dump::modify_params(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"fileper") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify fileper", error);
       if (!multiproc)
         error->all(FLERR,"Cannot use dump_modify fileper without % in dump file name");
       int nper = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nper <= 0) error->all(FLERR,"Illegal dump_modify command");
+      if (nper <= 0) error->all(FLERR, "Invalid dump_modify fileper argument: {}", nper);
 
       multiproc = nprocs/nper;
       if (nprocs % nper) multiproc++;
@@ -1122,22 +1122,22 @@ void Dump::modify_params(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"first") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify first", error);
       first_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"flush") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify flush", error);
       flush_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"colname") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify colname", error);
       if (strcmp(arg[iarg+1],"default") == 0) {
         for (auto item : keyword_user) item.clear();
         iarg += 2;
       } else {
-        if (iarg+3 > narg) error->all(FLERR,"Illegal dump_modify command");
+        if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "dump_modify colname", error);
         int icol = -1;
         if (utils::is_integer(arg[iarg + 1])) {
           icol = utils::inumeric(FLERR,arg[iarg + 1],false,lmp);
@@ -1157,7 +1157,7 @@ void Dump::modify_params(int narg, char **arg)
         iarg += 3;
       }
     } else if (strcmp(arg[iarg],"format") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify format", error);
 
       if (strcmp(arg[iarg+1],"none") == 0) {
         delete[] format_line_user;
@@ -1175,7 +1175,7 @@ void Dump::modify_params(int narg, char **arg)
         continue;
       }
 
-      if (iarg+3 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "dump_modify format", error);
 
       if (strcmp(arg[iarg+1],"line") == 0) {
         delete[] format_line_user;
@@ -1183,17 +1183,17 @@ void Dump::modify_params(int narg, char **arg)
         iarg += 3;
       } else {   // pass other format options to child classes
         int n = modify_param(narg-iarg,&arg[iarg]);
-        if (n == 0) error->all(FLERR,"Illegal dump_modify command");
+        if (n == 0) utils::missing_cmd_args(FLERR, "dump_modify", error);
         iarg += n;
       }
 
     } else if (strcmp(arg[iarg],"header") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify header", error);
       write_header_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"maxfiles") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify maxfiles", error);
       if (!multifile)
         error->all(FLERR,"Cannot use dump_modify maxfiles without * in dump file name");
       // wipe out existing storage
@@ -1203,7 +1203,7 @@ void Dump::modify_params(int narg, char **arg)
         delete[] nameslist;
       }
       maxfiles = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (maxfiles == 0) error->all(FLERR,"Illegal dump_modify command");
+      if (maxfiles == 0) error->all(FLERR, "Invalid dump_modify maxfiles argument: {}", maxfiles);
       if (maxfiles > 0) {
         nameslist = new char*[maxfiles];
         numfiles = 0;
@@ -1213,11 +1213,11 @@ void Dump::modify_params(int narg, char **arg)
       }
       iarg += 2;
     } else if (strcmp(arg[iarg],"nfile") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify nfile", error);
       if (!multiproc)
         error->all(FLERR,"Cannot use dump_modify nfile without % in dump file name");
       int nfile = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nfile <= 0) error->all(FLERR,"Illegal dump_modify command");
+      if (nfile <= 0) error->all(FLERR, "Invalid dump_modify nfile argument: {}", nfile);
       nfile = MIN(nfile,nprocs);
 
       multiproc = nfile;
@@ -1244,18 +1244,18 @@ void Dump::modify_params(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"pad") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify pad", error);
       padflag = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (padflag < 0) error->all(FLERR,"Illegal dump_modify command");
+      if (padflag < 0) error->all(FLERR, "Invalid dump_modify pad argument: {}", padflag);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"pbc") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify pbc", error);
       pbcflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"sort") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify sort", error);
       if (strcmp(arg[iarg+1],"off") == 0) sort_flag = 0;
       else if (strcmp(arg[iarg+1],"id") == 0) {
         sort_flag = 1;
@@ -1265,7 +1265,7 @@ void Dump::modify_params(int narg, char **arg)
         sort_flag = 1;
         sortcol = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
         sortorder = ASCEND;
-        if (sortcol == 0) error->all(FLERR,"Illegal dump_modify command");
+        if (sortcol == 0) error->all(FLERR, "Invalid dump_modify sort argument: {}", sortcol);
         if (sortcol < 0) {
           sortorder = DESCEND;
           sortcol = -sortcol;
@@ -1275,24 +1275,24 @@ void Dump::modify_params(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"balance") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify blance", error);
       if (nprocs > 1)
         balance_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"time") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify time", error);
       time_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"units") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify units", error);
       unit_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
     } else {
       int n = modify_param(narg-iarg,&arg[iarg]);
-      if (n == 0) error->all(FLERR,"Illegal dump_modify command");
+      if (n == 0) utils::missing_cmd_args(FLERR, "dump_modify", error);
       iarg += n;
     }
   }
diff --git a/src/velocity.cpp b/src/velocity.cpp
index 34b8d5a700..e11317dd09 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -49,7 +49,7 @@ Velocity::Velocity(LAMMPS *lmp) : Command(lmp), rigid_fix(nullptr), temperature(
 
 void Velocity::command(int narg, char **arg)
 {
-  if (narg < 2) error->all(FLERR,"Illegal velocity command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "velocity", error);
 
   if (domain->box_exist == 0)
     error->all(FLERR,"Velocity command before simulation box is defined");
@@ -63,7 +63,7 @@ void Velocity::command(int narg, char **arg)
   // identify group
 
   igroup = group->find(arg[0]);
-  if (igroup == -1) error->all(FLERR,"Could not find velocity group ID");
+  if (igroup == -1) error->all(FLERR, "Could not find velocity group ID {}", arg[0]);
   groupbit = group->bitmask[igroup];
 
   // check if velocities of atoms in rigid bodies are updated
@@ -79,7 +79,7 @@ void Velocity::command(int narg, char **arg)
   else if (strcmp(arg[1],"scale") == 0) style = SCALE;
   else if (strcmp(arg[1],"ramp") == 0) style = RAMP;
   else if (strcmp(arg[1],"zero") == 0) style = ZERO;
-  else error->all(FLERR,"Illegal velocity command");
+  else error->all(FLERR,"Unknown velocity keyword: {}", arg[1]);
 
   // set defaults
 
@@ -163,7 +163,7 @@ void Velocity::create(double t_desired, int seed)
   int i;
   double **vhold;
 
-  if (seed <= 0) error->all(FLERR,"Illegal velocity create command");
+  if (seed <= 0) error->all(FLERR, "Illegal velocity create seed argument: {}", seed);
 
   // if sum_flag set, store a copy of current velocities
 
@@ -816,58 +816,58 @@ void Velocity::zero_rotation()
 
 void Velocity::options(int narg, char **arg)
 {
-  if (narg < 0) error->all(FLERR,"Illegal velocity command");
+  if (narg < 0) utils::missing_cmd_args(FLERR, "velocity", error);
 
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"dist") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity dist", error);
       if (strcmp(arg[iarg+1],"uniform") == 0) dist_flag = UNIFORM;
       else if (strcmp(arg[iarg+1],"gaussian") == 0) dist_flag = GAUSSIAN;
-      else error->all(FLERR,"Illegal velocity command");
+      else error->all(FLERR,"Unknown velocity dist argument: {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"sum") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity sum", error);
       sum_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"mom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity mom", error);
       momentum_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"rot") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity rot", error);
       rotation_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"temp") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity temp", error);
       temperature = modify->get_compute_by_id(arg[iarg+1]);
-      if (!temperature) error->all(FLERR,"Could not find velocity temperature compute ID");
+      if (!temperature) error->all(FLERR,"Could not find velocity temperature compute ID: {}", arg[iarg+1]);
       if (temperature->tempflag == 0)
         error->all(FLERR,"Velocity temperature compute {} does not compute temperature", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"bias") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity bias", error);
       bias_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"loop") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity loop", error);
       if (strcmp(arg[iarg+1],"all") == 0) loop_flag = ALL;
       else if (strcmp(arg[iarg+1],"local") == 0) loop_flag = LOCAL;
       else if (strcmp(arg[iarg+1],"geom") == 0) loop_flag = GEOM;
-      else error->all(FLERR,"Illegal velocity command");
+      else error->all(FLERR,"Unknown velocity loop argument: {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"rigid") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity rigid", error);
       rigid_fix = modify->get_fix_by_id(arg[iarg+1]);
       if (!rigid_fix) error->all(FLERR,"Fix ID {} for velocity does not exist", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"units") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity units", error);
       if (strcmp(arg[iarg+1],"box") == 0) scale_flag = 0;
       else if (strcmp(arg[iarg+1],"lattice") == 0) scale_flag = 1;
-      else error->all(FLERR,"Illegal velocity command");
+      else error->all(FLERR,"Unknown velocity units argument: {}", arg[iarg+1]);
       iarg += 2;
-    } else error->all(FLERR,"Illegal velocity command");
+    } else error->all(FLERR,"Unknown velocity keyword: {}", arg[iarg]);
   }
 
   // error check

From 1473f760f88d098f5437475e0ea0a4df59af1288 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Sat, 13 Aug 2022 13:07:31 -0500
Subject: [PATCH 232/443] Fixed a few oversights and typos

---
 src/DIELECTRIC/atom_vec_dielectric.cpp         |  4 ++--
 src/EXTRA-COMPUTE/compute_stress_cartesian.cpp |  4 ++--
 src/EXTRA-FIX/fix_ttm_mod.cpp                  |  2 +-
 src/EXTRA-PAIR/pair_momb.cpp                   |  4 ++--
 src/INTERLAYER/pair_ilp_graphene_hbn.cpp       |  2 +-
 src/OPT/pair_ilp_graphene_hbn_opt.cpp          |  8 ++++----
 src/REAXFF/pair_reaxff.cpp                     |  2 +-
 src/SPIN/min_spin_lbfgs.cpp                    |  2 +-
 src/SRD/fix_srd.cpp                            |  2 +-
 src/compute_centroid_stress_atom.cpp           | 12 ++++++------
 10 files changed, 21 insertions(+), 21 deletions(-)

diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index d43c9ec6eb..f1126d8d7a 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -25,8 +25,8 @@ static const char cite_user_dielectric_package[] =
     "@Article{TrungCPC19,\n"
     " author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and"
     "   Francisco J. Solis and Olvera de la Cruz, Monica}\n"
-    " title = {Incorporating Surface Polarization Effects Into Large-Scale"
-    " Coarse-Grained Molecular Dynamics Simulation},\n"
+    " title = {Incorporating Surface Polarization Effects Into Large-Scale\n"
+    "   Coarse-Grained Molecular Dynamics Simulation},\n"
     " journal = {Comput.\\ Phys.\\ Commun.},\n"
     " year =    2019,\n"
     " volume =  241,\n"
diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
index 257dcb4f51..1e942627bb 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
@@ -39,8 +39,8 @@ using namespace LAMMPS_NS;
 static const char cite_compute_stress_cartesian[] =
     "compute stress/cartesian: doi:10.3390/nano11010165\n\n"
     "@article{galteland2021nanothermodynamic,\n"
-    "title={Nanothermodynamic Description and Molecular Simulation of a Single-Phase Fluid in a "
-    "Slit Pore},\n"
+    "title={Nanothermodynamic Description and Molecular Simulation of a\n"
+    "   Single-Phase Fluid in a Slit Pore},\n"
     "author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe},\n"
     "journal={Nanomaterials},\n"
     "volume={11},\n"
diff --git a/src/EXTRA-FIX/fix_ttm_mod.cpp b/src/EXTRA-FIX/fix_ttm_mod.cpp
index d09dcf28b5..8c6919d400 100644
--- a/src/EXTRA-FIX/fix_ttm_mod.cpp
+++ b/src/EXTRA-FIX/fix_ttm_mod.cpp
@@ -61,7 +61,7 @@ static const char cite_fix_ttm_mod[] =
   "@article{Norman2013,\n"
   "author = {Norman, G. E. and Starikov, S. V. and Stegailov, V. V. and Saitov, I. M. and Zhilyaev, P. A.},\n"
   "title = {Atomistic Modeling of Warm Dense Matter in the Two-Temperature State},\n"
-  "journal = {Contrib.~Plasm.~Phys.},\n"
+  "journal = {Contrib.\\ Plasma Phys.},\n"
   "number = {2},\n"
   "volume = {53},\n"
   "pages = {129--139},\n"
diff --git a/src/EXTRA-PAIR/pair_momb.cpp b/src/EXTRA-PAIR/pair_momb.cpp
index 5ace279621..fb18508c1a 100644
--- a/src/EXTRA-PAIR/pair_momb.cpp
+++ b/src/EXTRA-PAIR/pair_momb.cpp
@@ -35,12 +35,12 @@ static const char cite_momb[] =
   "Pair style momb: doi:10.1021/jp412098n\n\n"
   "@Article{pair_momb_2015,\n"
   "title = {A Force Field for Describing the Polyvinylpyrrolidone-Mediated"
-       " Solution-Phase Synthesis of Shape-Selective {Ag} Nanoparticles.},\n"
+       " Solution-Phase Synthesis of Shape-Selective {Ag} Nanoparticles},\n"
   "volume = {118},\n"
   "number = {6},\n"
   "url = {https://doi.org/10.1021/jp412098n},\n"
   "doi = {10.1021/jp412098n},\n"
-  "journal = {J.~Phys.\ Chem.~C},\n"
+  "journal = {J.~Phys.\\ Chem.~C},\n"
   "author = {Zhou, Ya and Wissam A. Saidi and Kristen A. Fichthorn},\n"
   "year = {2014},\n"
   "pages = {3366--3374}\n"
diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
index fbcadbd94f..17f2260af4 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
@@ -51,7 +51,7 @@ static const char cite_ilp[] =
     " title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},\n"
     " journal = {Nano Letters},\n"
     " volume =  18,\n"
-    " pages =   6009\n"
+    " pages =   6009,\n"
     " year =    2018,\n"
     "}\n\n";
 
diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.cpp b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
index d0ed0f917e..953340ff5d 100644
--- a/src/OPT/pair_ilp_graphene_hbn_opt.cpp
+++ b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
@@ -39,9 +39,9 @@ using namespace LAMMPS_NS;
 using namespace InterLayer;
 
 static const char cite_ilp_cur[] =
-    "ilp/graphene/hbn/opt potential doi:10.1145/3458817.3476137\n"
+    "ilp/graphene/hbn/opt potential: doi:10.1145/3458817.3476137\n"
     "@inproceedings{gao2021lmff\n"
-    " author = {Gao, Ping and Duan, Xiaohui and Others},\n"
+    " author = {Gao, Ping and Duan, Xiaohui and others},\n"
     " title = {{LMFF}: Efficient and Scalable Layered Materials Force Field on Heterogeneous "
     "Many-Core Processors},\n"
     " year = {2021},\n"
@@ -52,9 +52,9 @@ static const char cite_ilp_cur[] =
     " doi = {10.1145/3458817.3476137},\n"
     " booktitle = {Proceedings of the International Conference for High Performance Computing, "
     "Networking, Storage and Analysis},\n"
-    " articleno = {42},\n"
+    " pages    = {42},\n"
     " numpages = {14},\n"
-    " location = {St.\\ Louis, Missouri},\n"
+    " location = {St.~Louis, Missouri},\n"
     " series = {SC'21},\n"
     "}\n\n";
 
diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp
index 3af6ad77d0..b08a167431 100644
--- a/src/REAXFF/pair_reaxff.cpp
+++ b/src/REAXFF/pair_reaxff.cpp
@@ -53,7 +53,7 @@ static const char cite_pair_reax_c[] =
   " journal = {Parallel Computing},\n"
   " year =    2012,\n"
   " volume =  38,\n"
-  " number =  {4--5}\n"
+  " number =  {4--5},\n"
   " pages =   {245--259}\n"
   "}\n\n";
 
diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp
index ad019efa56..9497c13fea 100644
--- a/src/SPIN/min_spin_lbfgs.cpp
+++ b/src/SPIN/min_spin_lbfgs.cpp
@@ -45,7 +45,7 @@ using namespace MathConst;
 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 "
+  "title={Fast and Robust Algorithm for the Minimisation of the Energy of\n"
   "    Spin Systems},\n"
   "author={Ivanov, A. V and Uzdin, V. M. and J{\'o}nsson, H.},\n"
   "journal={arXiv preprint arXiv:1904.02669},\n"
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index cb6afaf082..0cec6fd794 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -66,7 +66,7 @@ static const char cite_fix_srd[] =
    " author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and\n"
    " G. S. Grest and in 't Veld, P. J. and P. R. Schunk},\n"
    " title =   {Mesoscale Hydrodynamics via Stochastic Rotation\n"
-   "    Dynamics: Comparison with Lennard-Jones Fluid},\n"
+   "    Dynamics: Comparison with {L}ennard-{J}ones Fluid},\n"
    " journal = {J.~Chem.\\ Phys.},\n"
    " year =    2010,\n"
    " volume =  132,\n"
diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp
index 1c8fee08c7..929b7007ff 100644
--- a/src/compute_centroid_stress_atom.cpp
+++ b/src/compute_centroid_stress_atom.cpp
@@ -36,10 +36,10 @@ using namespace LAMMPS_NS;
 enum { NOBIAS, BIAS };
 
 static const char cite_centroid_angle_improper_dihedral[] =
-    "compute centroid/stress/atom for angles, impropers and dihedrals:\n\n"
+    "compute centroid/stress/atom for angles, impropers and dihedrals: doi:10.1103/PhysRevE.99.051301\n\n"
     "@article{PhysRevE.99.051301,\n"
-    " title = {Application of Atomic Stress to Compute Heat Flux via Molecular Dynamics for "
-    "Systems With Many-Body Interactions},\n"
+    " title = {Application of Atomic Stress to Compute Heat Flux via Molecular\n"
+    "    Dynamics for Systems With Many-Body Interactions},\n"
     " author = {Surblys, Donatas and Matsubara, Hiroki and Kikugawa, Gota and Ohara, Taku},\n"
     " journal = {Physical Review~E},\n"
     " volume = {99},\n"
@@ -51,12 +51,12 @@ static const char cite_centroid_angle_improper_dihedral[] =
     "}\n\n";
 
 static const char cite_centroid_shake_rigid[] =
-    "compute centroid/stress/atom for constrained dynamics:\n\n"
+    "compute centroid/stress/atom for constrained dynamics: doi:10.1063/5.0070930\n\n"
     "@article{doi:10.1063/5.0070930,\n"
     " author = {Surblys, Donatas and Matsubara, Hiroki and Kikugawa, Gota and Ohara, Taku},\n"
     " journal = {Journal of Applied Physics},\n"
-    " title = {Methodology and meaning of computing heat flux via atomic stress in systems with "
-    "constraint dynamics},\n"
+    " title = {Methodology and Meaning of Computing Heat Flux via Atomic Stress in Systems with\n"
+    "    Constraint Dynamics},\n"
     " volume = {130},\n"
     " number = {21},\n"
     " pages = {215104},\n"

From 1d89c3f5d7bb541979caa3c8e64fcf304e5503c2 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Sat, 13 Aug 2022 13:45:39 -0500
Subject: [PATCH 233/443] Fixed remaining BibTeX entries, checked all entries
 in issue #2597

---
 src/EFF/atom_vec_electron.cpp               |  2 +-
 src/EXTRA-FIX/fix_electron_stopping_fit.cpp | 20 ++++++++++----------
 src/EXTRA-FIX/fix_pafi.cpp                  |  4 ++--
 src/EXTRA-FIX/fix_ti_spring.cpp             |  2 +-
 src/EXTRA-FIX/fix_ttm_mod.cpp               |  2 +-
 src/EXTRA-MOLECULE/dihedral_table_cut.cpp   |  2 +-
 src/EXTRA-PAIR/pair_momb.cpp                |  4 ++--
 src/MANIFOLD/fix_nve_manifold_rattle.cpp    |  2 +-
 src/MANIFOLD/fix_nvt_manifold_rattle.cpp    |  2 +-
 src/MANYBODY/pair_edip_multi.cpp            |  6 +++---
 src/MANYBODY/pair_local_density.cpp         |  2 +-
 src/PTM/compute_ptm_atom.cpp                |  8 ++++----
 src/REACTION/fix_bond_react.cpp             |  2 +-
 src/SPIN/min_spin_lbfgs.cpp                 |  2 +-
 src/SPIN/neb_spin.cpp                       |  6 +++---
 15 files changed, 33 insertions(+), 33 deletions(-)

diff --git a/src/EFF/atom_vec_electron.cpp b/src/EFF/atom_vec_electron.cpp
index 76d6a98bcd..5d600b5037 100644
--- a/src/EFF/atom_vec_electron.cpp
+++ b/src/EFF/atom_vec_electron.cpp
@@ -28,7 +28,7 @@ static const char cite_user_eff_package[] =
     " author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.},\n"
     " title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing "
     "Material Properties and Phenomena in Extreme Environments},\n"
-    " journal = {J.~Comp.~Chem.},\n"
+    " journal = {J.~Comp.\\ Chem.},\n"
     " year =    2011,\n"
     " volume =  32,\n"
     " number =  3,\n"
diff --git a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
index f35f4ce0dd..aa3e7fc867 100644
--- a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
+++ b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
@@ -35,10 +35,10 @@ using namespace FixConst;
 // ---------------------------------------------------------------------
 
 static const char cite_fix_electron_stopping_fit_c[] =
-  "fix electron/stopping/fit command: doi:10.1063/1.5022471\n\n"
+  "fix electron/stopping/fit command: doi:10.1063/1.5022471, doi:10.1103/PhysRevB.102.024107\n\n"
   "@Article{Stewart2018,\n"
-  " author  = { J. A. Stewart and G. Brookman and P. Price and M. Franco and W. Ji and K. Hattar and R. Dingreville },\n"
-  " title   = { Characterizing Single Isolated Radiation-Damage Events from Molecular Dynamics via Virtual Diffraction Methods },\n"
+  " author  = {J. A. Stewart and G. Brookman and P. Price and M. Franco and W. Ji and K. Hattar and R. Dingreville},\n"
+  " title   = {Characterizing Single Isolated Radiation-Damage Events from Molecular Dynamics via Virtual Diffraction Methods},\n"
   " journal = {Journal of Applied Physics},\n"
   " year    = {2018},\n"
   " volume  = {123},\n"
@@ -46,13 +46,13 @@ static const char cite_fix_electron_stopping_fit_c[] =
   " pages   = {165902}\n"
   "}\n\n"
   "@Article{Lee2020,\n"
-  " author  = { C.W. Lee and J.A. Stewart and S.M. Foiles and R. Dingreville and A. Schleife },\n"
-  " title   = { Multiscale simulations of electron and ion dynamics in self-irradiated silicon },\n"
-  " journal = { Physical Review B },\n"
-  " year    = { 2020 },\n"
-  " volume  = { 102 },\n"
-  " number  = { 2 },\n"
-  " pages   = { 024107 }\n"
+  " author  = {C. W. Lee and J. A. Stewart and S. M. Foiles and R. Dingreville and A. Schleife },\n"
+  " title   = {Multiscale Simulations of Electron and Ion Dynamics in Self-Irradiated Silicon},\n"
+  " journal = {Physical Review~B},\n"
+  " year    = {2020},\n"
+  " volume  = {102},\n"
+  " number  = {2},\n"
+  " pages   = {024107}\n"
   "}\n\n";
 
 // ---------------------------------------------------------------------
diff --git a/src/EXTRA-FIX/fix_pafi.cpp b/src/EXTRA-FIX/fix_pafi.cpp
index f0932c94ff..1326dcc44a 100644
--- a/src/EXTRA-FIX/fix_pafi.cpp
+++ b/src/EXTRA-FIX/fix_pafi.cpp
@@ -43,8 +43,8 @@ static const char cite_fix_pafi_package[] =
   "citation for fix pafi: doi:10.1103/PhysRevLett.120.135503\n\n"
   "@article{SwinburneMarinica2018,\n"
   "author={T. D. Swinburne and M. C. Marinica},\n"
-  "title={Unsupervised Calculation of Free Energy Barriers in Large "
-  "Crystalline Systems},\n"
+  "title={Unsupervised Calculation of Free Energy Barriers in Large\n"
+  "   Crystalline Systems},\n"
   "journal={Physical Review Letters},\n"
   "volume={120},\n"
   "number={13},\n"
diff --git a/src/EXTRA-FIX/fix_ti_spring.cpp b/src/EXTRA-FIX/fix_ti_spring.cpp
index 48babd57a2..e44afdba01 100644
--- a/src/EXTRA-FIX/fix_ti_spring.cpp
+++ b/src/EXTRA-FIX/fix_ti_spring.cpp
@@ -35,7 +35,7 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 
 static const char cite_fix_ti_spring[] =
-  "ti/spring command:\n\n"
+  "ti/spring command: doi:10.1016/j.commatsci.2015.10.050\n\n"
   "@article{freitas2016,\n"
   "  author={Freitas, Rodrigo and Asta, Mark and de Koning, Maurice},\n"
   "  title={Nonequilibrium Free-Energy Calculation of Solids Using {LAMMPS}},\n"
diff --git a/src/EXTRA-FIX/fix_ttm_mod.cpp b/src/EXTRA-FIX/fix_ttm_mod.cpp
index 8c6919d400..539b7e1c19 100644
--- a/src/EXTRA-FIX/fix_ttm_mod.cpp
+++ b/src/EXTRA-FIX/fix_ttm_mod.cpp
@@ -51,7 +51,7 @@ static const char cite_fix_ttm_mod[] =
   "fix ttm/mod command: doi:10.1088/0953-8984/26/47/475401, doi:10.1002/ctpp.201310025\n\n"
   "@article{Pisarev2014,\n"
   "author = {Pisarev, V. V. and Starikov, S. V.},\n"
-  "title = {{Atomistic Simulation of Ion Track Formation in {UO$_2$}.}},\n"
+  "title = {Atomistic Simulation of Ion Track Formation in {UO$_2$}.},\n"
   "journal = {J.~Phys.\\ Condens.\\ Matter},\n"
   "volume = {26},\n"
   "number = {47},\n"
diff --git a/src/EXTRA-MOLECULE/dihedral_table_cut.cpp b/src/EXTRA-MOLECULE/dihedral_table_cut.cpp
index 986d9f1773..4830516b1d 100644
--- a/src/EXTRA-MOLECULE/dihedral_table_cut.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_table_cut.cpp
@@ -36,7 +36,7 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 static const char cite_dihedral_tablecut[] =
-  "dihedral_style  table/cut  command: doi:10.1021/acs.jctc.7b01229\n\n"
+  "dihedral_style table/cut command: doi:10.1021/acs.jctc.7b01229\n\n"
   "@Article{Salerno17,\n"
   " author =  {K. M. Salerno and N. Bernstein},\n"
   " title =   {Persistence Length, End-to-End Distance, and Structure of Coarse-Grained Polymers},\n"
diff --git a/src/EXTRA-PAIR/pair_momb.cpp b/src/EXTRA-PAIR/pair_momb.cpp
index fb18508c1a..d8b6e04d11 100644
--- a/src/EXTRA-PAIR/pair_momb.cpp
+++ b/src/EXTRA-PAIR/pair_momb.cpp
@@ -34,8 +34,8 @@ using namespace LAMMPS_NS;
 static const char cite_momb[] =
   "Pair style momb: doi:10.1021/jp412098n\n\n"
   "@Article{pair_momb_2015,\n"
-  "title = {A Force Field for Describing the Polyvinylpyrrolidone-Mediated"
-       " Solution-Phase Synthesis of Shape-Selective {Ag} Nanoparticles},\n"
+  "title = {A Force Field for Describing the Polyvinylpyrrolidone-Mediated\n"
+  "    Solution-Phase Synthesis of Shape-Selective {Ag} Nanoparticles},\n"
   "volume = {118},\n"
   "number = {6},\n"
   "url = {https://doi.org/10.1021/jp412098n},\n"
diff --git a/src/MANIFOLD/fix_nve_manifold_rattle.cpp b/src/MANIFOLD/fix_nve_manifold_rattle.cpp
index f9a728cb73..1ccf7c2e04 100644
--- a/src/MANIFOLD/fix_nve_manifold_rattle.cpp
+++ b/src/MANIFOLD/fix_nve_manifold_rattle.cpp
@@ -55,7 +55,7 @@ using namespace user_manifold;
 enum { CONST, EQUAL }; // For treating the variables.
 
 static const char* cite_fix_nve_manifold_rattle =
-  "fix nve/manifold/rattle command:\n\n"
+  "fix nve/manifold/rattle command: doi:10.1016/j.bpj.2016.02.017\n\n"
   "@article{paquay-2016,\n"
   "   author        = {Paquay, Stefan and Kusters, Remy},\n"
   "   doi           = {10.1016/j.bpj.2016.02.017},\n"
diff --git a/src/MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/MANIFOLD/fix_nvt_manifold_rattle.cpp
index 6dbd211042..a7b2c5ed37 100644
--- a/src/MANIFOLD/fix_nvt_manifold_rattle.cpp
+++ b/src/MANIFOLD/fix_nvt_manifold_rattle.cpp
@@ -59,7 +59,7 @@ enum {NOBIAS,BIAS};
 
 
 static const char* cite_fix_nvt_manifold_rattle =
-  "fix nvt/manifold/rattle command:\n\n"
+  "fix nvt/manifold/rattle command: doi:10.1016/j.bpj.2016.02.017\n\n"
   "@article{paquay-2016,\n"
   "   author        = {Paquay, Stefan and Kusters, Remy},\n"
   "   doi           = {10.1016/j.bpj.2016.02.017},\n"
diff --git a/src/MANYBODY/pair_edip_multi.cpp b/src/MANYBODY/pair_edip_multi.cpp
index 07b265ba48..f1b7200c25 100644
--- a/src/MANYBODY/pair_edip_multi.cpp
+++ b/src/MANYBODY/pair_edip_multi.cpp
@@ -46,14 +46,14 @@ static const char cite_pair_edip[] =
   "@article{cjiang2012\n"
   " author    = {Jian, Chao and Morgan, Dane, and Szlufarska, Izabella},\n"
   " title     = {Carbon Tri-Interstitial Defect: {A} Model for {D$_{\mathrm{II}}$} Center},\n"
-  " journal   = {Phys.\ Rev.~B},\n"
+  " journal   = {Phys.\\ Rev.~B},\n"
   " volume    = {86},\n"
   " pages     = {144118},\n"
   " year      = {2012},\n"
   "}\n\n"
   "@article{lpizzagalli2010,\n"
-  " author    = {G. Lucas, M. Bertolus, and L. Pizzagalli},\n"
-  " journal   = {J.~Phys.\ Condens.\ Matter},\n"
+  " author    = {G. Lucas and M. Bertolus and L. Pizzagalli},\n"
+  " journal   = {J.~Phys.\\ Condens.\\ Matter},\n"
   " volume    = {22},\n"
   " number    = 3,\n"
   " pages     = {035802},\n"
diff --git a/src/MANYBODY/pair_local_density.cpp b/src/MANYBODY/pair_local_density.cpp
index c9fe782eb8..789b1ddad9 100644
--- a/src/MANYBODY/pair_local_density.cpp
+++ b/src/MANYBODY/pair_local_density.cpp
@@ -37,7 +37,7 @@ using namespace LAMMPS_NS;
 #define MAXLINE 1024
 
 static const char cite_pair_local_density[] =
-  "pair_style  local/density  command: doi:10.1063/1.4958629, doi:10.1021/acs.jpcb.7b12446\n\n"
+  "pair_style local/density command: doi:10.1063/1.4958629, doi:10.1021/acs.jpcb.7b12446\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: {A}pplication to Implicit Solvation},\n"
diff --git a/src/PTM/compute_ptm_atom.cpp b/src/PTM/compute_ptm_atom.cpp
index 5ad2c6c043..676144eb42 100644
--- a/src/PTM/compute_ptm_atom.cpp
+++ b/src/PTM/compute_ptm_atom.cpp
@@ -49,10 +49,10 @@ using namespace LAMMPS_NS;
 static const char cite_user_ptm_package[] =
     "PTM package: doi:10.1088/0965-0393/24/5/055007\n\n"
     "@Article{larsen2016ptm,\n"
-    " author={Larsen, Peter Mahler and Schmidt, S{\\o}ren and Schi{\\o}tz, "
-    "Jakob},\n"
-    " title={Robust Structural Identification via Polyhedral Template "
-    "matching},\n"
+    " author={Larsen, Peter Mahler and Schmidt, S{\\o}ren and\n"
+    "    Schi{\\o}tz, Jakob},\n"
+    " title={Robust Structural Identification via Polyhedral Template\n"
+    "    Matching},\n"
     " journal={Model.\\ Simulat.\\ Mater.\\ Sci.\\ Eng.},\n"
     " year={2016},\n"
     " number={5},\n"
diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 35cb239d62..14223eed5b 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -57,7 +57,7 @@ using namespace FixConst;
 using namespace MathConst;
 
 static const char cite_fix_bond_react[] =
-  "fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038 doi:10.1021/acs.macromol.0c02012\n\n"
+  "fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012\n\n"
   "@Article{Gissinger17,\n"
   " author = {J. R. Gissinger and B. D. Jensen and K. E. Wise},\n"
   " title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations},\n"
diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp
index 9497c13fea..9972af0a7a 100644
--- a/src/SPIN/min_spin_lbfgs.cpp
+++ b/src/SPIN/min_spin_lbfgs.cpp
@@ -43,7 +43,7 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 static const char cite_minstyle_spin_lbfgs[] =
-  "min_style spin/lbfgs command:\n\n"
+  "min_style spin/lbfgs command: doi:10.48550/arXiv.1904.02669\n\n"
   "@article{ivanov2019fast,\n"
   "title={Fast and Robust Algorithm for the Minimisation of the Energy of\n"
   "    Spin Systems},\n"
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index eea9baecf8..381d1827b3 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -50,9 +50,9 @@ using namespace LAMMPS_NS;
 static const char cite_neb_spin[] =
   "neb/spin command: doi:10.1016/j.cpc.2015.07.001\n\n"
   "@article{bessarab2015method,\n"
-  "title={Method for finding mechanism and activation energy of "
-  "  magnetic transitions, applied to skyrmion and antivortex "
-  "  annihilation},\n"
+  "title={Method for Finding Mechanism and Activation Energy of\n"
+  "  Magnetic Transitions, Applied to Skyrmion and Antivortex\n"
+  "  Annihilation},\n"
   "author={Bessarab, P. F. and Uzdin, V. M. and J{\'o}nsson, H.},\n"
   "journal={Computer Physics Communications},\n"
   "volume={196},\n"

From 3c744772b82a069fc6fad7e205c1a0a655b75a2c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 13 Aug 2022 15:34:48 -0400
Subject: [PATCH 234/443] add new api to access molecules.

---
 src/atom.cpp | 21 +++++++++++++++------
 src/atom.h   |  1 +
 2 files changed, 16 insertions(+), 6 deletions(-)

diff --git a/src/atom.cpp b/src/atom.cpp
index 91b72841f0..3b9a47918d 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -1900,6 +1900,18 @@ int Atom::find_molecule(char *id)
   return -1;
 }
 
+/* ----------------------------------------------------------------------
+   return vector of molecules which match template ID
+------------------------------------------------------------------------- */
+
+std::vector<Molecule *>Atom::get_molecule_by_id(const std::string &id)
+{
+  std::vector<Molecule *> result;
+  for (int imol = 0; imol < nmolecule; ++imol)
+    if (id == molecules[imol]->id) result.push_back(molecules[imol]);
+  return result;
+}
+
 /* ----------------------------------------------------------------------
    add info to current atom ilocal from molecule template onemol and its iatom
    offset = atom ID preceding IDs of atoms in this molecule
@@ -1912,8 +1924,7 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, int ilocal, tagint off
   if (onemol->radiusflag && radius_flag) radius[ilocal] = onemol->radius[iatom];
   if (onemol->rmassflag && rmass_flag) rmass[ilocal] = onemol->rmass[iatom];
   else if (rmass_flag)
-    rmass[ilocal] = 4.0*MY_PI/3.0 *
-      radius[ilocal]*radius[ilocal]*radius[ilocal];
+    rmass[ilocal] = 4.0*MY_PI/3.0 * radius[ilocal]*radius[ilocal]*radius[ilocal];
   if (onemol->bodyflag) {
     body[ilocal] = 0;     // as if a body read from data file
     onemol->avec_body->data_body(ilocal,onemol->nibody,onemol->ndbody,
@@ -1923,10 +1934,8 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, int ilocal, tagint off
 
   // initialize custom per-atom properties to zero if present
 
-  for (int i = 0; i < nivector; ++i)
-    ivector[i][ilocal] = 0;
-  for (int i = 0; i < ndvector; ++i)
-    dvector[i][ilocal] = 0.0;
+  for (int i = 0; i < nivector; ++i) ivector[i][ilocal] = 0;
+  for (int i = 0; i < ndvector; ++i) dvector[i][ilocal] = 0.0;
   for (int i = 0; i < niarray; ++i)
     for (int j = 0; j < icols[i]; ++j)
       iarray[i][ilocal][j] = 0;
diff --git a/src/atom.h b/src/atom.h
index df43898dbf..b5b52d7421 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -345,6 +345,7 @@ class Atom : protected Pointers {
 
   void add_molecule(int, char **);
   int find_molecule(char *);
+  std::vector<Molecule *>get_molecule_by_id(const std::string &);
   void add_molecule_atom(class Molecule *, int, int, tagint);
 
   void first_reorder();

From 1de66a82de19ff66f66d0d70be7a65038f2200b9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 13 Aug 2022 15:42:32 -0400
Subject: [PATCH 235/443] add tests for new API

---
 unittest/formats/test_molecule_file.cpp | 14 ++++++++++++++
 1 file changed, 14 insertions(+)

diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp
index 17bd30a349..d84aa1c960 100644
--- a/unittest/formats/test_molecule_file.cpp
+++ b/unittest/formats/test_molecule_file.cpp
@@ -216,6 +216,9 @@ TEST_F(MoleculeFileTest, twomols)
     auto output = END_CAPTURE_OUTPUT();
     ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*2 molecules.*\n"
                                       ".*0 fragments.*\n.*2 atoms with max type 2.*\n.*0 bonds.*"));
+    ASSERT_EQ(lmp->atom->nmolecule, 1);
+    auto mols = lmp->atom->get_molecule_by_id(test_name);
+    ASSERT_EQ(mols.size(), 1);
 }
 
 TEST_F(MoleculeFileTest, twofiles)
@@ -231,6 +234,17 @@ TEST_F(MoleculeFileTest, twofiles)
                       ".*Read molecule template twomols:.*\n.*1 molecules.*\n"
                       ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n"
                       ".*1 angles with max type 2.*\n.*0 dihedrals.*"));
+    BEGIN_CAPTURE_OUTPUT();
+    command("molecule h2o moltest.h2o.mol");
+    command("molecule co2 moltest.co2.mol");
+    output = END_CAPTURE_OUTPUT();
+    ASSERT_EQ(lmp->atom->nmolecule, 4);
+    auto mols = lmp->atom->get_molecule_by_id("twomols");
+    ASSERT_EQ(mols.size(), 2);
+    mols = lmp->atom->get_molecule_by_id("h2o");
+    ASSERT_EQ(mols.size(), 1);
+    mols = lmp->atom->get_molecule_by_id("co2");
+    ASSERT_EQ(mols.size(), 1);
 }
 
 TEST_F(MoleculeFileTest, bonds)

From f592e3184e1e906120c5184c853731ea08b3d45c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 13 Aug 2022 16:56:53 -0400
Subject: [PATCH 236/443] simplify `Molecule::check_attributes()`

---
 src/GRANULAR/fix_pour.cpp       |  2 +-
 src/MC/fix_gcmc.cpp             |  2 +-
 src/MC/fix_widom.cpp            |  2 +-
 src/REACTION/fix_bond_react.cpp |  4 +-
 src/create_atoms.cpp            |  2 +-
 src/fix_deposit.cpp             |  2 +-
 src/molecule.cpp                | 76 +++++++++++++--------------------
 src/molecule.h                  |  2 +-
 src/read_data.cpp               |  5 ++-
 9 files changed, 42 insertions(+), 55 deletions(-)

diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp
index 7a8bf630df..00455096f8 100644
--- a/src/GRANULAR/fix_pour.cpp
+++ b/src/GRANULAR/fix_pour.cpp
@@ -131,7 +131,7 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) :
 
       if (atom->molecular == Atom::TEMPLATE && onemols != atom->avec->onemols)
         error->all(FLERR, "Fix pour molecule template ID must be same as atom style template ID");
-      onemols[i]->check_attributes(0);
+      onemols[i]->check_attributes();
 
       // fix pour uses geoemetric center of molecule for insertion
 
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 835d049bc6..0cc6590d5a 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -177,7 +177,7 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
     if (atom->molecular == Atom::TEMPLATE && onemols != atom->avec->onemols)
       error->all(FLERR,"Fix gcmc molecule template ID must be same "
                  "as atom_style template ID");
-    onemols[imol]->check_attributes(0);
+    onemols[imol]->check_attributes();
   }
 
   if (charge_flag && atom->q == nullptr)
diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp
index 0a20e7adf3..d1bc5dfa58 100644
--- a/src/MC/fix_widom.cpp
+++ b/src/MC/fix_widom.cpp
@@ -153,7 +153,7 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) :
     if (atom->molecular == Atom::TEMPLATE && onemols != atom->avec->onemols)
       error->all(FLERR,"Fix widom molecule template ID must be same "
                  "as atom_style template ID");
-    onemols[imol]->check_attributes(0);
+    onemols[imol]->check_attributes();
   }
 
   if (charge_flag && atom->q == nullptr)
diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 0383449bbd..036959b14a 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -471,8 +471,8 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     open(files[i]);
     onemol = atom->molecules[unreacted_mol[i]];
     twomol = atom->molecules[reacted_mol[i]];
-    onemol->check_attributes(0);
-    twomol->check_attributes(0);
+    onemol->check_attributes();
+    twomol->check_attributes();
     get_molxspecials();
     read(i);
     fclose(fp);
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index da352e3ae5..85e83d694f 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -299,7 +299,7 @@ void CreateAtoms::command(int narg, char **arg)
     if (onemol->tag_require && !atom->tag_enable)
       error->all(FLERR, "Create_atoms molecule has atom IDs, but system does not");
 
-    onemol->check_attributes(0);
+    onemol->check_attributes();
 
     // use geometric center of molecule for insertion
     // molecule random number generator, different for each proc
diff --git a/src/fix_deposit.cpp b/src/fix_deposit.cpp
index fd6eb3e36a..be30fbc97b 100644
--- a/src/fix_deposit.cpp
+++ b/src/fix_deposit.cpp
@@ -117,7 +117,7 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
       if (atom->molecular == Atom::TEMPLATE && onemols != atom->avec->onemols)
         error->all(FLERR,"Fix deposit molecule template ID must be same "
                    "as atom_style template ID");
-      onemols[i]->check_attributes(0);
+      onemols[i]->check_attributes();
 
       // fix deposit uses geoemetric center of molecule for insertion
 
diff --git a/src/molecule.cpp b/src/molecule.cpp
index 816b2686ab..702bee45af 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -1671,64 +1671,48 @@ int Molecule::findfragment(const char *name)
 
 /* ----------------------------------------------------------------------
    error check molecule attributes and topology against system settings
-   flag = 0, just check this molecule
-   flag = 1, check all molecules in set, this is 1st molecule in set
 ------------------------------------------------------------------------- */
 
-void Molecule::check_attributes(int flag)
+void Molecule::check_attributes()
 {
-  int n = 1;
-  if (flag) n = nset;
-  int imol = atom->find_molecule(id);
+  // check per-atom attributes of molecule
+  // warn if not a match
 
-  for (int i = imol; i < imol+n; i++) {
-    Molecule *onemol = atom->molecules[imol];
+  int mismatch = 0;
+  if (qflag && !atom->q_flag) mismatch = 1;
+  if (radiusflag && !atom->radius_flag) mismatch = 1;
+  if (rmassflag && !atom->rmass_flag) mismatch = 1;
 
-    // check per-atom attributes of molecule
-    // warn if not a match
+  if (mismatch && me == 0)
+    error->warning(FLERR,"Molecule attributes do not match system attributes");
 
-    int mismatch = 0;
-    if (onemol->qflag && !atom->q_flag) mismatch = 1;
-    if (onemol->radiusflag && !atom->radius_flag) mismatch = 1;
-    if (onemol->rmassflag && !atom->rmass_flag) mismatch = 1;
+  // for all atom styles, check nbondtype,etc
 
-    if (mismatch && me == 0)
-      error->warning(FLERR,"Molecule attributes do not match system attributes");
+  mismatch = 0;
+  if (atom->nbondtypes < nbondtypes) mismatch = 1;
+  if (atom->nangletypes < nangletypes) mismatch = 1;
+  if (atom->ndihedraltypes < ndihedraltypes) mismatch = 1;
+  if (atom->nimpropertypes < nimpropertypes) mismatch = 1;
 
-    // for all atom styles, check nbondtype,etc
+  if (mismatch) error->all(FLERR,"Molecule topology type exceeds system topology type");
 
-    mismatch = 0;
-    if (atom->nbondtypes < onemol->nbondtypes) mismatch = 1;
-    if (atom->nangletypes < onemol->nangletypes) mismatch = 1;
-    if (atom->ndihedraltypes < onemol->ndihedraltypes) mismatch = 1;
-    if (atom->nimpropertypes < onemol->nimpropertypes) mismatch = 1;
+  // for molecular atom styles, check bond_per_atom,etc + maxspecial
+  // do not check for atom style template, since nothing stored per atom
 
-    if (mismatch)
-      error->all(FLERR,"Molecule topology type exceeds system topology type");
+  if (atom->molecular == Atom::MOLECULAR) {
+    if (atom->avec->bonds_allow && atom->bond_per_atom < bond_per_atom) mismatch = 1;
+    if (atom->avec->angles_allow && atom->angle_per_atom < angle_per_atom) mismatch = 1;
+    if (atom->avec->dihedrals_allow && atom->dihedral_per_atom < dihedral_per_atom) mismatch = 1;
+    if (atom->avec->impropers_allow && atom->improper_per_atom < improper_per_atom) mismatch = 1;
+    if (atom->maxspecial < maxspecial) mismatch = 1;
 
-    // for molecular atom styles, check bond_per_atom,etc + maxspecial
-    // do not check for atom style template, since nothing stored per atom
-
-    if (atom->molecular == Atom::MOLECULAR) {
-      if (atom->avec->bonds_allow &&
-          atom->bond_per_atom < onemol->bond_per_atom) mismatch = 1;
-      if (atom->avec->angles_allow &&
-          atom->angle_per_atom < onemol->angle_per_atom) mismatch = 1;
-      if (atom->avec->dihedrals_allow &&
-          atom->dihedral_per_atom < onemol->dihedral_per_atom) mismatch = 1;
-      if (atom->avec->impropers_allow &&
-          atom->improper_per_atom < onemol->improper_per_atom) mismatch = 1;
-      if (atom->maxspecial < onemol->maxspecial) mismatch = 1;
-
-      if (mismatch)
-        error->all(FLERR,"Molecule topology/atom exceeds system topology/atom");
-    }
-
-    // warn if molecule topology defined but no special settings
-
-    if (onemol->bondflag && !onemol->specialflag)
-      if (me == 0) error->warning(FLERR,"Molecule has bond topology but no special bond settings");
+    if (mismatch) error->all(FLERR,"Molecule topology/atom exceeds system topology/atom");
   }
+
+  // warn if molecule topology defined but no special settings
+
+  if (bondflag && !specialflag)
+    if (me == 0) error->warning(FLERR,"Molecule has bond topology but no special bond settings");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/molecule.h b/src/molecule.h
index 69106e5a34..b4a8e642cc 100644
--- a/src/molecule.h
+++ b/src/molecule.h
@@ -125,7 +125,7 @@ class Molecule : protected Pointers {
   void compute_com();
   void compute_inertia();
   int findfragment(const char *);
-  void check_attributes(int);
+  void check_attributes();
 
  private:
   int me;
diff --git a/src/read_data.cpp b/src/read_data.cpp
index 1ec8210e5e..74bb7e73d3 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -866,7 +866,10 @@ void ReadData::command(int narg, char **arg)
   // insure nbondtypes,etc are still consistent with template molecules,
   //   in case data file re-defined them
 
-  if (atom->molecular == Atom::TEMPLATE) atom->avec->onemols[0]->check_attributes(1);
+  if (atom->molecular == Atom::TEMPLATE) {
+    int nset = MAX(1, atom->avec->onemols[0]->nset);
+    for (int i = 0; i < nset; ++i) atom->avec->onemols[i]->check_attributes();
+  }
 
   // if adding atoms, migrate atoms to new processors
   // use irregular() b/c box size could have changed dramaticaly

From 2b4d6c7bc870de1ad76b4ec601b5ae06384250d6 Mon Sep 17 00:00:00 2001
From: hammondkd <86330827+hammondkd@users.noreply.github.com>
Date: Sat, 13 Aug 2022 16:42:57 -0500
Subject: [PATCH 237/443] Update src/UEF/fix_nh_uef.cpp

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

diff --git a/src/UEF/fix_nh_uef.cpp b/src/UEF/fix_nh_uef.cpp
index 06cb611893..2d4b81d6bf 100644
--- a/src/UEF/fix_nh_uef.cpp
+++ b/src/UEF/fix_nh_uef.cpp
@@ -44,7 +44,7 @@ enum{ISO,ANISO,TRICLINIC};
 // citation info
 
 static const char cite_user_uef_package[] =
-  "UEF package: src:10.1063/1.4972894\n\n"
+  "UEF package: doi:10.1063/1.4972894\n\n"
   "@Article{NicholsonRutledge16,\n"
   "author = {David A. Nicholson and Gregory C. Rutledge},\n"
   "title = {Molecular Simulation of Flow-Enhanced Nucleation in\n",

From ac71c605e3f138208af5ef1d12327c1bce991cd7 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Sat, 13 Aug 2022 16:51:44 -0500
Subject: [PATCH 238/443] Fixed two typos

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

diff --git a/src/UEF/fix_nh_uef.cpp b/src/UEF/fix_nh_uef.cpp
index 06cb611893..c44a049694 100644
--- a/src/UEF/fix_nh_uef.cpp
+++ b/src/UEF/fix_nh_uef.cpp
@@ -44,10 +44,10 @@ enum{ISO,ANISO,TRICLINIC};
 // citation info
 
 static const char cite_user_uef_package[] =
-  "UEF package: src:10.1063/1.4972894\n\n"
+  "UEF package: doi:10.1063/1.4972894\n\n"
   "@Article{NicholsonRutledge16,\n"
   "author = {David A. Nicholson and Gregory C. Rutledge},\n"
-  "title = {Molecular Simulation of Flow-Enhanced Nucleation in\n",
+  "title = {Molecular Simulation of Flow-Enhanced Nucleation in\n"
   "   {$n$}-Eicosane Melts Under Steady Shear and Uniaxial Extension},\n"
   "journal = {The Journal of Chemical Physics},\n"
   "volume = {145},\n"

From a9c68db3acf5ea6f7d02a005fbf8498c383419d8 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Sat, 13 Aug 2022 17:31:03 -0500
Subject: [PATCH 239/443] Found three remaining typos; I think we should be OK
 now

---
 src/DPD-MESO/pair_edpd.cpp      |  4 ++--
 src/GPU/fix_gpu.cpp             | 12 +++++++-----
 src/INTERLAYER/pair_ilp_tmd.cpp |  2 +-
 3 files changed, 10 insertions(+), 8 deletions(-)

diff --git a/src/DPD-MESO/pair_edpd.cpp b/src/DPD-MESO/pair_edpd.cpp
index 9050ac9dd7..13cbed2ece 100644
--- a/src/DPD-MESO/pair_edpd.cpp
+++ b/src/DPD-MESO/pair_edpd.cpp
@@ -43,7 +43,7 @@ using namespace LAMMPS_NS;
 static const char cite_pair_edpd[] =
   "pair edpd command: doi:10.1016/j.jcp.2014.02.003\n\n"
   "@Article{ZLi2014_JCP,\n"
-  " author = {Li, Z. and Tang, Y.-H. and Lei, H. and Caswell, B. and Karniadakis, G.E.},\n"
+  " author = {Li, Z. and Tang, Y.-H. and Lei, H. and Caswell, B. and Karniadakis, G. E.},\n"
   " title = {Energy-Conserving Dissipative Particle Dynamics with Temperature-Dependent Properties},\n"
   " journal = {Journal of Computational Physics},\n"
   " year =    {2014},\n"
@@ -51,7 +51,7 @@ static const char cite_pair_edpd[] =
   " pages =   {113--127}\n"
   "}\n\n"
   "@Article{ZLi2015_CC,\n"
-  " author = {Li, Z. and Tang, Y.-H. and Li, X. and Karniadakis, G.E.},\n"
+  " author = {Li, Z. and Tang, Y.-H. and Li, X. and Karniadakis, G. E.},\n"
   " title = {Mesoscale Modeling of Phase Transition Dynamics of Thermoresponsive Polymers},\n"
   " journal = {Chemical Communications},\n"
   " year =    {2015},\n"
diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 4a3b79ce51..b0732bc52c 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -92,18 +92,20 @@ static const char cite_gpu_package[] =
   "}\n\n"
   "@Article{Trung17,\n"
   " author = {T. D. Nguyen},\n"
-  " title = {{GPU}-Accelerated {T}ersoff Potentials for Massively Parallel Molecular Dynamics Simulations},\n"
-  " journal = {Comput.\ Phys.\ Commun.},\n"
+  " title = {{GPU}-Accelerated {T}ersoff Potentials for Massively Parallel\n"
+  "    Molecular Dynamics Simulations},\n"
+  " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2017,\n"
   " doi =     {10.1016/j.cpc.2016.10.020},\n"
   " volume =  212,\n"
   " pages =   {113--122}\n"
   "}\n\n"
   "@inproceedings{Nikolskiy19,\n"
-  " author = {V. Nikolskiy, V. Stegailov},\n"
+  " author = {V. Nikolskiy and V. Stegailov},\n"
   " title = {{GPU} Acceleration of Four-Site Water Models in {LAMMPS}},\n"
-  " booktitle = {Proceedings of the International Conference on Parallel Computing (ParCo 2019), Prague, Czech Republic},\n"
-  " doi =     {10.3233/APC200086}\n"
+  " booktitle = {Proceedings of the International Conference on Parallel\n"
+  "    Computing (ParCo 2019), Prague, Czech Republic},\n"
+  " doi =     {10.3233/APC200086},\n"
   " year =    2019\n"
   "}\n\n";
 
diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp
index e15b93de0e..93ed8442a9 100644
--- a/src/INTERLAYER/pair_ilp_tmd.cpp
+++ b/src/INTERLAYER/pair_ilp_tmd.cpp
@@ -47,7 +47,7 @@ static const char cite_ilp_tmd[] =
    "@Article{Ouyang2021\n"
    "  author = {W. Ouyang and R. Sofer and X. Gao and J. Hermann and\n"
    "    A. Tkatchenko and L. Kronik and M. Urbakh and O. Hod},\n"
-   "  title = {Anisotropic Interlayer Force Field for Transition "
+   "  title = {Anisotropic Interlayer Force Field for Transition\n"
    "    Metal Dichalcogenides: The Case of Molybdenum Disulfide},\n"
    "  journal = {J.~Chem.\\ Theory Comput.},\n"
    " volume   = 17,\n"

From a68a63bf776c89146c23442fa1fa59409598b547 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Sat, 13 Aug 2022 17:33:50 -0500
Subject: [PATCH 240/443] Fixed pair_edip_multi and whitespace

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

diff --git a/src/MANYBODY/pair_edip_multi.cpp b/src/MANYBODY/pair_edip_multi.cpp
index f1b7200c25..e51e92893d 100644
--- a/src/MANYBODY/pair_edip_multi.cpp
+++ b/src/MANYBODY/pair_edip_multi.cpp
@@ -45,7 +45,7 @@ static const char cite_pair_edip[] =
   "pair edip/multi: doi:10.1103/PhysRevB.86.144118, doi:10.1088/0953-8984/22/3/035802\n\n"
   "@article{cjiang2012\n"
   " author    = {Jian, Chao and Morgan, Dane, and Szlufarska, Izabella},\n"
-  " title     = {Carbon Tri-Interstitial Defect: {A} Model for {D$_{\mathrm{II}}$} Center},\n"
+  " title     = {Carbon Tri-Interstitial Defect: {A} Model for {D$_{\\mathrm{II}}$} Center},\n"
   " journal   = {Phys.\\ Rev.~B},\n"
   " volume    = {86},\n"
   " pages     = {144118},\n"

From 7e3a88806afcc39b8b10665b3909e17bb572d6d4 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Sat, 13 Aug 2022 17:39:35 -0500
Subject: [PATCH 241/443] For some reason INTERLAYER/pair_ilp_tmd.cpp got
 missed with the whitespace checker

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

diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp
index 93ed8442a9..e80f542716 100644
--- a/src/INTERLAYER/pair_ilp_tmd.cpp
+++ b/src/INTERLAYER/pair_ilp_tmd.cpp
@@ -42,7 +42,7 @@ using namespace InterLayer;
 #define DELTA 4
 #define PGDELTA 1
 
-static const char cite_ilp_tmd[] = 
+static const char cite_ilp_tmd[] =
 "ilp/tmd potential doi:10.1021/acs.jctc.1c00782\n"
    "@Article{Ouyang2021\n"
    "  author = {W. Ouyang and R. Sofer and X. Gao and J. Hermann and\n"

From 35c7911808302f7bcbb06e8bcf7987c6f49614a1 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Sat, 13 Aug 2022 17:49:39 -0500
Subject: [PATCH 242/443] One minor typo in fix_gpu.cpp; still trying to figure
 out what's tripping the non-compile elsewhere

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

diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index b0732bc52c..1488900aec 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -64,7 +64,7 @@ static const char cite_gpu_package[] =
   " doi =     {10.1016/j.cpc.2010.12.021}\n"
   "}\n\n"
   "@Article{Brown12,\n"
-  " author = {W. M. Brown, A. Kohlmeyer, S. J. Plimpton, A. N. Tharrington},\n"
+  " author = {W. M. Brown and A. Kohlmeyer and S. J. Plimpton and A. N. Tharrington},\n"
   " title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh},\n"
   " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2012,\n"
@@ -73,7 +73,7 @@ static const char cite_gpu_package[] =
   " pages =   {449--459}\n"
   "}\n\n"
   "@Article{Brown13,\n"
-  " author = {W. M. Brown, Y. Masako},\n"
+  " author = {W. M. Brown and Y. Masako},\n"
   " title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Three-Body Potentials},\n"
   " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2013,\n"
@@ -82,7 +82,7 @@ static const char cite_gpu_package[] =
   " doi =     {10.1016/j.cpc.2013.08.002},\n"
   "}\n\n"
   "@Article{Trung15,\n"
-  " author = {T. D. Nguyen, S. J. Plimpton},\n"
+  " author = {T. D. Nguyen and S. J. Plimpton},\n"
   " title = {Accelerating Dissipative Particle Dynamics Simulations for Soft Matter Systems},\n"
   " journal = {Comput.\\ Mater.\\ Sci.},\n"
   " year =    2015,\n"

From a5afbefef2a77f3d405e405d2844ebe00df775a2 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Sat, 13 Aug 2022 18:37:38 -0500
Subject: [PATCH 243/443] Found another missing comma (or missed fixing the old
 one?) in fix_nh_uef.cpp

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

diff --git a/src/UEF/fix_nh_uef.cpp b/src/UEF/fix_nh_uef.cpp
index c44a049694..71b076bddb 100644
--- a/src/UEF/fix_nh_uef.cpp
+++ b/src/UEF/fix_nh_uef.cpp
@@ -53,7 +53,7 @@ static const char cite_user_uef_package[] =
   "volume = {145},\n"
   "number = {24},\n"
   "pages = {244903},\n"
-  "doi = {10.1063/1.4972894},\n",
+  "doi = {10.1063/1.4972894},\n"
   "year = {2016}\n"
   "}\n\n";
 

From 3292ee8299e11a61f9622f4a3ba4db76f38b4639 Mon Sep 17 00:00:00 2001
From: Jiancheng Chen <2742581175@qq.com>
Date: Sun, 14 Aug 2022 10:21:49 +0800
Subject: [PATCH 244/443] Fixed the last change to modify_params function

---
 src/dump.cpp        |  4 ++--
 src/dump_custom.cpp | 12 ++++++------
 2 files changed, 8 insertions(+), 8 deletions(-)

diff --git a/src/dump.cpp b/src/dump.cpp
index b0d1cc1408..c4b4cc02e9 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -1183,7 +1183,7 @@ void Dump::modify_params(int narg, char **arg)
         iarg += 3;
       } else {   // pass other format options to child classes
         int n = modify_param(narg-iarg,&arg[iarg]);
-        if (n == 0) utils::missing_cmd_args(FLERR, "dump_modify", error);
+        if (n == 0) error->all(FLERR,"Unknown dump_modify format keyword: {}", arg[iarg+1]);
         iarg += n;
       }
 
@@ -1292,7 +1292,7 @@ void Dump::modify_params(int narg, char **arg)
 
     } else {
       int n = modify_param(narg-iarg,&arg[iarg]);
-      if (n == 0) utils::missing_cmd_args(FLERR, "dump_modify", error);
+      if (n == 0) error->all(FLERR,"Unknown dump_modify keyword: {}", arg[iarg]);
       iarg += n;
     }
   }
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 9389839aca..c93e83e491 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -1673,7 +1673,7 @@ int DumpCustom::modify_param(int narg, char **arg)
   }
 
   if (strcmp(arg[0],"format") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "dump_modify format", error);
 
     if (strcmp(arg[1],"none") == 0) {
       // just clear format_column_user allocated by this dump child class
@@ -1684,7 +1684,7 @@ int DumpCustom::modify_param(int narg, char **arg)
       return 2;
     }
 
-    if (narg < 3) error->all(FLERR,"Illegal dump_modify command");
+    if (narg < 3) utils::missing_cmd_args(FLERR, "dump_modify format", error);
 
     if (strcmp(arg[1],"int") == 0) {
       delete[] format_int_user;
@@ -1710,7 +1710,7 @@ int DumpCustom::modify_param(int narg, char **arg)
     } else {
       int i = utils::inumeric(FLERR,arg[1],false,lmp) - 1;
       if (i < 0 || i >= nfield)
-        error->all(FLERR,"Illegal dump_modify command");
+        error->all(FLERR,"Unknown dump_modify format ID keyword: {}", arg[1]);
       delete[] format_column_user[i];
       format_column_user[i] = utils::strdup(arg[2]);
     }
@@ -1731,7 +1731,7 @@ int DumpCustom::modify_param(int narg, char **arg)
   }
 
   if (strcmp(arg[0],"refresh") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "dump_modify refresh", error);
     ArgInfo argi(arg[1],ArgInfo::COMPUTE);
     if ((argi.get_type() != ArgInfo::COMPUTE) || (argi.get_dim() != 0))
       error->all(FLERR,"Illegal dump_modify command");
@@ -1743,7 +1743,7 @@ int DumpCustom::modify_param(int narg, char **arg)
   }
 
   if (strcmp(arg[0],"thresh") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "dump_modify thresh", error);
     if (strcmp(arg[1],"none") == 0) {
       if (nthresh) {
         memory->destroy(thresh_array);
@@ -1765,7 +1765,7 @@ int DumpCustom::modify_param(int narg, char **arg)
       return 2;
     }
 
-    if (narg < 4) error->all(FLERR,"Illegal dump_modify command");
+    if (narg < 4) utils::missing_cmd_args(FLERR, "dump_modify thresh", error);
 
     // grow threshold arrays
 

From 89f32e43dc0d6ef95acf61259210e910942473e3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 13 Aug 2022 23:02:04 -0400
Subject: [PATCH 245/443] update unit test for changed error message

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

diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index 702325f2fb..762a01e648 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -624,7 +624,7 @@ TEST_F(DumpAtomTest, dump_modify_invalid)
     command("dump id all atom 1 dump.txt");
     END_HIDE_OUTPUT();
 
-    TEST_FAILURE(".*Illegal dump_modify command.*", command("dump_modify id true"););
+    TEST_FAILURE(".*Unknown dump_modify keyword: true.*", command("dump_modify id true"););
 }
 
 TEST_F(DumpAtomTest, write_dump)

From 29998775f02cead9fef18d961cb6af92e729dde0 Mon Sep 17 00:00:00 2001
From: vpalkar <vpalkar@g.clemson.edu>
Date: Sun, 14 Aug 2022 22:48:42 -0400
Subject: [PATCH 246/443] Added a test for region clyinder with an open face

---
 unittest/commands/test_regions.cpp | 14 +++++++++++++-
 1 file changed, 13 insertions(+), 1 deletion(-)

diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp
index 3b614aa6ad..8c3982cc60 100644
--- a/unittest/commands/test_regions.cpp
+++ b/unittest/commands/test_regions.cpp
@@ -77,9 +77,10 @@ TEST_F(RegionTest, NoBox)
     command("region reg6 union 3 reg1 reg2 reg3");
     command("region reg7 intersect 3 reg1 reg2 reg4");
     command("region reg8 ellipsoid 0 0 0 2 1 2");
+    command("region reg9 cylinder  y 0 0 1 0 1 open 1 units box");
     END_HIDE_OUTPUT();
     list = domain->get_region_list();
-    EXPECT_EQ(list.size(), 8);
+    EXPECT_EQ(list.size(), 9);
 
     auto reg = domain->get_region_by_id("reg1");
     EXPECT_EQ(reg->interior, 1);
@@ -161,11 +162,22 @@ TEST_F(RegionTest, NoBox)
     EXPECT_EQ(reg->rotateflag, 0);
     EXPECT_EQ(reg->openflag, 0);
 
+    reg = domain->get_region_by_id("reg9");
+    EXPECT_EQ(reg->interior, 1);
+    EXPECT_EQ(reg->scaleflag, 0);
+    EXPECT_EQ(reg->bboxflag, 1);
+    EXPECT_EQ(reg->varshape, 0);
+    EXPECT_EQ(reg->dynamic, 0);
+    EXPECT_EQ(reg->moveflag, 0);
+    EXPECT_EQ(reg->rotateflag, 0);
+    EXPECT_EQ(reg->openflag, 1);
+
     BEGIN_HIDE_OUTPUT();
     command("region reg3 delete");
     command("region reg5 delete");
     command("region reg6 delete");
     command("region reg1 delete");
+    command("region reg9 delete");
     END_HIDE_OUTPUT();
     list = domain->get_region_list();
     EXPECT_EQ(list.size(), 4);

From d047053473ab6671367c8e8bb36e82e72dd0517c Mon Sep 17 00:00:00 2001
From: Jiancheng Chen <2742581175@qq.com>
Date: Mon, 15 Aug 2022 10:51:29 +0800
Subject: [PATCH 247/443] improved some error messages in
 compute_msd,fix_indent and fix_nh.cpp

---
 src/compute_msd.cpp |  9 +++---
 src/fix_indent.cpp  | 26 ++++++++--------
 src/fix_nh.cpp      | 72 ++++++++++++++++++++++-----------------------
 3 files changed, 53 insertions(+), 54 deletions(-)

diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp
index 7ecb89b4c0..90d8f47b7a 100644
--- a/src/compute_msd.cpp
+++ b/src/compute_msd.cpp
@@ -27,8 +27,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg)
-  : Compute(lmp, narg, arg), id_fix(nullptr)
+ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), id_fix(nullptr)
 {
   if (narg < 3) error->all(FLERR, "Illegal compute msd command");
 
@@ -46,15 +45,15 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg)
   int iarg = 3;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "com") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute msd command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "compute msd com", error);
       comflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "average") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute msd command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "compute msd average", error);
       avflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else
-      error->all(FLERR, "Illegal compute msd command");
+      error->all(FLERR, "Unknown compute msd keyword: {}", arg[iarg]);
   }
 
   if (group->dynamic[igroup])
diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp
index 3f99d14a8c..766ec88d8e 100644
--- a/src/fix_indent.cpp
+++ b/src/fix_indent.cpp
@@ -43,7 +43,7 @@ FixIndent::FixIndent(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   xstr(nullptr), ystr(nullptr), zstr(nullptr), rstr(nullptr), pstr(nullptr)
 {
-  if (narg < 4) error->all(FLERR,"Illegal fix indent command");
+  if (narg < 4) utils::missing_cmd_args(FLERR, "fix indent", error);
 
   scalar_flag = 1;
   vector_flag = 1;
@@ -405,7 +405,7 @@ double FixIndent::compute_vector(int n)
 
 void FixIndent::options(int narg, char **arg)
 {
-  if (narg < 0) error->all(FLERR,"Illegal fix indent command");
+  if (narg < 0) utils::missing_cmd_args(FLERR, "fix indent", error);
 
   istyle = NONE;
   xstr = ystr = zstr = rstr = pstr = nullptr;
@@ -416,7 +416,7 @@ void FixIndent::options(int narg, char **arg)
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"sphere") == 0) {
-      if (iarg+5 > narg) error->all(FLERR,"Illegal fix indent command");
+      if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "fix indent sphere", error);
 
       if (utils::strmatch(arg[iarg+1],"^v_")) {
         xstr = utils::strdup(arg[iarg+1]+2);
@@ -435,7 +435,7 @@ void FixIndent::options(int narg, char **arg)
       iarg += 5;
 
     } else if (strcmp(arg[iarg],"cylinder") == 0) {
-      if (iarg+5 > narg) error->all(FLERR,"Illegal fix indent command");
+      if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "fix indent cylinder", error);
 
       if (strcmp(arg[iarg+1],"x") == 0) {
         cdim = 0;
@@ -461,7 +461,7 @@ void FixIndent::options(int narg, char **arg)
         if (utils::strmatch(arg[iarg+3],"^v_")) {
           ystr = utils::strdup(arg[iarg+3]+2);
         } else yvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
-      } else error->all(FLERR,"Illegal fix indent command");
+      } else error->all(FLERR,"Unknown fix indent cylinder argument: {}", arg[iarg+1]);
 
       if (utils::strmatch(arg[iarg+4],"^v_")) {
         rstr = utils::strdup(arg[iarg+4]+2);
@@ -471,11 +471,11 @@ void FixIndent::options(int narg, char **arg)
       iarg += 5;
 
     } else if (strcmp(arg[iarg],"plane") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix indent command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix indent plane", error);
       if (strcmp(arg[iarg+1],"x") == 0) cdim = 0;
       else if (strcmp(arg[iarg+1],"y") == 0) cdim = 1;
       else if (strcmp(arg[iarg+1],"z") == 0) cdim = 2;
-      else error->all(FLERR,"Illegal fix indent command");
+      else error->all(FLERR,"Unknown fix indent plane argument: {}", arg[iarg+1]);
 
       if (utils::strmatch(arg[iarg+2],"^v_")) {
         pstr = utils::strdup(arg[iarg+2]+2);
@@ -483,23 +483,23 @@ void FixIndent::options(int narg, char **arg)
 
       if (strcmp(arg[iarg+3],"lo") == 0) planeside = -1;
       else if (strcmp(arg[iarg+3],"hi") == 0) planeside = 1;
-      else error->all(FLERR,"Illegal fix indent command");
+      else error->all(FLERR,"Unknown fix indent plane argument: {}", arg[iarg+3]);
       istyle = PLANE;
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"units") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix indent command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix indent units", error);
       if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
       else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
-      else error->all(FLERR,"Illegal fix indent command");
+      else error->all(FLERR,"Unknown fix indent units argument: {}", arg[iarg+1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"side") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix indent command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix indent side", error);
       if (strcmp(arg[iarg+1],"in") == 0) side = INSIDE;
       else if (strcmp(arg[iarg+1],"out") == 0) side = OUTSIDE;
-      else error->all(FLERR,"Illegal fix indent command");
+      else error->all(FLERR,"Unknown fix indent side argument: {}", arg[iarg+1]);
       iarg += 2;
-    } else error->all(FLERR,"Illegal fix indent command");
+    } else error->all(FLERR,"Unknown fix indent argument: {}", arg[iarg]);
   }
 }
diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index cb0408a50c..89fbf2ef45 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -60,7 +60,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
   eta_mass(nullptr), etap(nullptr), etap_dot(nullptr), etap_dotdot(nullptr),
   etap_mass(nullptr)
 {
-  if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+  if (narg < 4) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph", error);
 
   restart_global = 1;
   dynamic_group_allow = 1;
@@ -130,7 +130,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
 
   while (iarg < narg) {
     if (strcmp(arg[iarg],"temp") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph temp", error);
       tstat_flag = 1;
       t_start = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       t_target = t_start;
@@ -142,7 +142,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"iso") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph iso", error);
       pcouple = XYZ;
       p_start[0] = p_start[1] = p_start[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[0] = p_stop[1] = p_stop[2] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
@@ -155,7 +155,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       }
       iarg += 4;
     } else if (strcmp(arg[iarg],"aniso") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph aniso", error);
       pcouple = NONE;
       p_start[0] = p_start[1] = p_start[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[0] = p_stop[1] = p_stop[2] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
@@ -168,7 +168,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       }
       iarg += 4;
     } else if (strcmp(arg[iarg],"tri") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph tri", error);
       pcouple = NONE;
       scalexy = scalexz = scaleyz = 0;
       p_start[0] = p_start[1] = p_start[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
@@ -191,7 +191,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       }
       iarg += 4;
     } else if (strcmp(arg[iarg],"x") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph x", error);
       p_start[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[0] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       p_period[0] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -199,7 +199,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       deviatoric_flag = 1;
       iarg += 4;
     } else if (strcmp(arg[iarg],"y") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph y", error);
       p_start[1] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       p_period[1] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -207,7 +207,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       deviatoric_flag = 1;
       iarg += 4;
     } else if (strcmp(arg[iarg],"z") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph z", error);
       p_start[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[2] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       p_period[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -218,7 +218,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation");
 
     } else if (strcmp(arg[iarg],"yz") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph yz", error);
       p_start[3] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[3] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       p_period[3] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -229,7 +229,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       if (dimension == 2)
         error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation");
     } else if (strcmp(arg[iarg],"xz") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph xz", error);
       p_start[4] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[4] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       p_period[4] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -240,7 +240,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       if (dimension == 2)
         error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation");
     } else if (strcmp(arg[iarg],"xy") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph xy", error);
       p_start[5] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[5] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       p_period[5] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -250,7 +250,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"couple") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph couple", error);
       if (strcmp(arg[iarg+1],"xyz") == 0) pcouple = XYZ;
       else if (strcmp(arg[iarg+1],"xy") == 0) pcouple = XY;
       else if (strcmp(arg[iarg+1],"yz") == 0) pcouple = YZ;
@@ -260,18 +260,18 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"drag") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph drag", error);
       drag = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      if (drag < 0.0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (drag < 0.0) error->all(FLERR, "Invalid fix nvt/npt/nph drag argument: {}", drag);
       iarg += 2;
     } else if (strcmp(arg[iarg],"ptemp") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph ptemp", error);
       p_temp = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_temp_flag = 1;
-      if (p_temp <= 0.0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (p_temp <= 0.0) error->all(FLERR, "Invalid fix nvt/npt/nph ptemp argument: {}", p_temp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"dilate") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph dilate", error);
       if (strcmp(arg[iarg+1],"all") == 0) allremap = 1;
       else {
         allremap = 0;
@@ -284,62 +284,62 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"tchain") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph tchain", error);
       mtchain = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       // used by FixNVTSllod to preserve non-default value
       mtchain_default_flag = 0;
-      if (mtchain < 1) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (mtchain < 1) error->all(FLERR, "Invalid fix nvt/npt/nph tchain argument: {}", mtchain);
       iarg += 2;
     } else if (strcmp(arg[iarg],"pchain") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph pchain", error);
       mpchain = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (mpchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (mpchain < 0) error->all(FLERR, "Invalid fix nvt/npt/nph pchain argument: {}", mpchain);
       iarg += 2;
     } else if (strcmp(arg[iarg],"mtk") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph mtk", error);
       mtk_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"tloop") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph tloop", error);
       nc_tchain = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nc_tchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (nc_tchain < 0) error->all(FLERR, "Invalid fix nvt/npt/nph tloop argument: {}", nc_tchain);
       iarg += 2;
     } else if (strcmp(arg[iarg],"ploop") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph ploop", error);
       nc_pchain = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nc_pchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (nc_pchain < 0) error->all(FLERR, "Invalid fix nvt/npt/nph ploop argument: {}", nc_pchain);
       iarg += 2;
     } else if (strcmp(arg[iarg],"nreset") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph nreset", error);
       nreset_h0 = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nreset_h0 < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (nreset_h0 < 0) error->all(FLERR, "Invalid fix nvt/npt/nph nreset argument: {}", nreset_h0);
       iarg += 2;
     } else if (strcmp(arg[iarg],"scalexy") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph scalexy", error);
       scalexy = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"scalexz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph scalexz", error);
       scalexz = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"scaleyz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph scaleyz", error);
       scaleyz = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"flip") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph flip", error);
       flipflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"update") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph update", error);
       if (strcmp(arg[iarg+1],"dipole") == 0) dipole_flag = 1;
       else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) {
         dipole_flag = 1;
         dlm_flag = 1;
-      } else error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      } else error->all(FLERR, "Invalid fix nvt/npt/nph update argument: {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"fixedpoint") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph fixedpoint", error);
       fixedpoint[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       fixedpoint[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       fixedpoint[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -359,7 +359,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"ext") == 0) {
       iarg += 2;
 
-    } else error->all(FLERR,"Illegal fix nvt/npt/nph command");
+    } else error->all(FLERR,"Unknown fix nvt/npt/nph keyword: {}", arg[iarg]);
   }
 
   // error checks

From bf8ff3a8cadd6301515db7558bfa4f1e67bc452a Mon Sep 17 00:00:00 2001
From: vpalkar <vpalkar@g.clemson.edu>
Date: Sun, 14 Aug 2022 23:27:55 -0400
Subject: [PATCH 248/443] improved error messages for region cylinder

---
 src/region_cylinder.cpp | 12 +++++++-----
 1 file changed, 7 insertions(+), 5 deletions(-)

diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp
index c37bcb4be0..f0c39bfca9 100644
--- a/src/region_cylinder.cpp
+++ b/src/region_cylinder.cpp
@@ -37,11 +37,13 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
 
   // check open face settings
 
-  if (openflag && (open_faces[3] || open_faces[4] || open_faces[5]))
-    error->all(FLERR,"Invalid region cylinder open setting");
+  if (openflag)
+    for (int i=3; i<6; i++) 
+      if (open_faces[i]) 
+        error->all(FLERR,"Illegal open face {} in region cylinder command", i);
 
-  if (strcmp(arg[2],"x") != 0 && strcmp(arg[2],"y") && strcmp(arg[2],"z") != 0)
-    error->all(FLERR,"Illegal region cylinder command");
+  if (strcmp(arg[2],"x") != 0 && strcmp(arg[2],"y") != 0 && strcmp(arg[2],"z") != 0)
+    error->all(FLERR,"Illegal axis {} in region cylinder command", arg[2]);
   axis = arg[2][0];
 
   if (axis == 'x') {
@@ -170,7 +172,7 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
 
   // error check
 
-  if (radius <= 0.0) error->all(FLERR,"Illegal region cylinder command");
+  if (radius <= 0.0) error->all(FLERR,"Illegal radius {} in region cylinder command", radius);
 
   // extent of cylinder
   // for variable radius, uses initial radius

From d9320c61bb91e3831228258352fe4393fa4d471b Mon Sep 17 00:00:00 2001
From: vpalkar <vpalkar@g.clemson.edu>
Date: Mon, 15 Aug 2022 02:13:05 -0400
Subject: [PATCH 249/443] adding test for fix wall/region

---
 ...x-timestep-wall_region_harmonic_const.yaml | 84 +++++++++++++++++++
 1 file changed, 84 insertions(+)
 create mode 100644 unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml

diff --git a/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml
new file mode 100644
index 0000000000..3564dabf02
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml
@@ -0,0 +1,84 @@
+---
+lammps_version: 3 Aug 2022
+tags: generated
+date_generated: Mon Aug 15 01:14:02 2022
+epsilon: 4e-14
+skip_tests:
+prerequisites: ! |
+  atom full
+  fix wall/region
+pre_commands: ! |
+  boundary f f f
+post_commands: ! |
+  fix move all nve
+  region box block EDGE EDGE EDGE EDGE EDGE EDGE
+  fix test solute wall/region box harmonic 0.1 1.0 1.0
+  fix_modify test virial yes
+input_file: in.fourmol
+natoms: 29
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+global_scalar: 0
+global_vector: ! |-
+  3 0 0 0
+run_pos: ! |2
+    1 -2.7045559775384026e-01  2.4912159905679729e+00 -1.6695851791541885e-01
+    2  3.1004029573899528e-01  2.9612354631094391e+00 -8.5466363037021464e-01
+    3 -7.0398551400789466e-01  1.2305509955830618e+00 -6.2777526944456274e-01
+    4 -1.5818159336499285e+00  1.4837407818929933e+00 -1.2538710836062004e+00
+    5 -9.0719763672789266e-01  9.2652103885675297e-01  3.9954210488374786e-01
+    6  2.4831720524855988e-01  2.8313021497871271e-01 -1.2314233331711453e+00
+    7  3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00
+    8  1.1743552229100009e+00 -4.8863228565853944e-01 -6.3783432910825522e-01
+    9  1.3800524229500313e+00 -2.5274721030406683e-01  2.8353985887095157e-01
+   10  2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01
+   11  1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00
+   12  3.0063007039340053e+00 -4.9013350496963298e-01 -1.6231898107386231e+00
+   13  4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00
+   14  2.6066963345543819e+00 -4.1789253965514156e-01 -2.6634003608794394e+00
+   15  2.9695287185712913e+00  5.5422613165234036e-01 -1.2342022021790127e+00
+   16  2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616152e-02
+   17  2.2153577785283796e+00 -2.0897985186907717e+00  1.1963150794479436e+00
+   18  2.1369701704094664e+00  3.0158507413593139e+00 -3.5179348337135590e+00
+   19  1.5355837135395243e+00  2.6255292354730009e+00 -4.2353987771401354e+00
+   20  2.7727573003748263e+00  3.6923910441179069e+00 -3.9330842453167185e+00
+   21  4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00
+   22  4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
+   23  5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00
+   24  2.0689243582454213e+00  3.1513346907303501e+00  3.1550389751128463e+00
+   25  1.3045351331414130e+00  3.2665125705869009e+00  2.5111855257365274e+00
+   26  2.5809237402714267e+00  4.0117602605512728e+00  3.2212060528800821e+00
+   27 -1.9611343130357228e+00 -4.3563411931359752e+00  2.1098293115523705e+00
+   28 -2.7473562684513411e+00 -4.0200819932379330e+00  1.5830052163433954e+00
+   29 -1.3126000191359855e+00 -3.5962518039482929e+00  2.2746342468737835e+00
+run_vel: ! |2
+    1  8.1705744183262832e-03  1.6516406176274298e-02  4.7902264318913212e-03
+    2  5.4501493445687828e-03  5.1791699408496412e-03 -1.4372931530376577e-03
+    3 -8.2298292722385591e-03 -1.2926551614621364e-02 -4.0984181178163734e-03
+    4 -3.7699042590093506e-03 -6.5722892098813894e-03 -1.1184640360133316e-03
+    5 -1.1021961004346575e-02 -9.8906780939336039e-03 -2.8410737829284390e-03
+    6 -3.9676663166400027e-02  4.6817061464710263e-02  3.7148491979476131e-02
+    7  9.1033953013898753e-04 -1.0128524411938794e-02 -5.1568251805019748e-02
+    8  7.9064712058855742e-03 -3.3507254552631585e-03  3.4557098492564643e-02
+    9  1.5644176117320938e-03  3.7365546102722208e-03  1.5047408822037651e-02
+   10  2.9201446820573192e-02 -2.9249578745486140e-02 -1.5018077424322544e-02
+   11 -4.7835961513517542e-03 -3.7481385134185211e-03 -2.3464104142290089e-03
+   12  2.2696451841920672e-03 -3.4774154398129641e-04 -3.0640770327796966e-03
+   13  2.7531740451953164e-03  5.8171061612840502e-03 -7.9467454022160669e-04
+   14  3.5246182371994205e-03 -5.7939995585585538e-03 -3.9478431172751361e-03
+   15 -1.8547943640122950e-03 -5.8554729942777778e-03  6.2938485140538675e-03
+   16  1.8681499973445252e-02 -1.3262466204585332e-02 -4.5638651457003250e-02
+   17 -1.2896269981100378e-02  9.7527665265956451e-03  3.7296535360836762e-02
+   18 -8.0065795274987550e-04 -8.6270473974390637e-04 -1.4483040536385791e-03
+   19  1.2452390067376827e-03 -2.5061097800836321e-03  7.2998639311871857e-03
+   20  3.5930058460518109e-03  3.6938852051849871e-03  3.2322738480194727e-03
+   21 -1.4689219756961610e-03 -2.7352107824530291e-04  7.0581625180892197e-04
+   22 -7.0694199165145105e-03 -4.2577148692717545e-03  2.8079117911323598e-04
+   23  6.0446963236685230e-03 -1.4000131545098772e-03  2.5819754799379716e-03
+   24  3.1926368451268083e-04 -9.9445664487428820e-04  1.4999960207062409e-04
+   25  1.3789752933078488e-04 -4.4335894831520756e-03 -8.1808138106080120e-04
+   26  2.0485904023409989e-03  2.7813358660936129e-03  4.3245726853349256e-03
+   27  4.5604120293369840e-04 -1.0305523026921111e-03  2.1188058381358413e-04
+   28 -6.2544520861855151e-03  1.4127711176146879e-03 -1.8429821884794260e-03
+   29  6.4110631534402174e-04  3.1273432719593824e-03  3.7253671105656736e-03
+...

From 58c3e1d80c33860fcd4545c941d1adf78d98fccc Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 15 Aug 2022 12:38:46 +0200
Subject: [PATCH 250/443] added numerical integration in finf if psi1 or psi2
 are out of interpolation range for splines

---
 src/MESONT/pair_mesocnt.cpp | 109 ++++++++++++++++++++++--------------
 1 file changed, 68 insertions(+), 41 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 8b23cc649a..f8df017fc4 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -1955,13 +1955,13 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
     double omega = 1.0 / (1.0 - comega * sin_alphasq);
     double c1 = omega * sin_alpha;
     double c1_inv = 1.0 / c1;
-    double domega = 2 * comega * cos_alpha * c1 * omega;
+    double domega = 2.0 * comega * cos_alpha * c1 * omega;
 
     double gamma_orth = spline(h, hstart_gamma, delh_gamma, gamma_coeff, gamma_points);
     double dgamma_orth = dspline(h, hstart_gamma, delh_gamma, gamma_coeff, gamma_points);
     double gamma = 1.0 + (gamma_orth - 1.0) * sin_alphasq;
     double gamma_inv = 1.0 / gamma;
-    double dalpha_gamma = 2 * (gamma_orth - 1) * sin_alpha * cos_alpha;
+    double dalpha_gamma = 2.0 * (gamma_orth - 1.0) * sin_alpha * cos_alpha;
     double dh_gamma = dgamma_orth * sin_alphasq;
 
     double zeta1 = xi1 * c1;
@@ -1988,64 +1988,91 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
     double dzetamin = dzetaminbar * smooth + zetaminbar * dsmooth / (delta2 - delta1);
     double dzetamax = -h / zetamax;
 
-    double zeta_range_inv = 1.0 / (zetamax - zetamin);
     double delzeta1 = fabs(zeta1) - zetamin;
     double delzeta2 = fabs(zeta2) - zetamin;
-
+      
+    double zeta_range_inv = 1.0 / (zetamax - zetamin); 
     double psi1 = delzeta1 * zeta_range_inv;
     double psi2 = delzeta2 * zeta_range_inv;
+    
+    double delta_phi, delta_dh_phi;
+    double dzeta_phi1, dzeta_phi2;
 
-    double phi1 =
-        spline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-    double dh_phibar1 =
-        dxspline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-    double dpsi_phibar1 =
-        dyspline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-    double phi2 =
-        spline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-    double dh_phibar2 =
-        dxspline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-    double dpsi_phibar2 =
-        dyspline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-
-    // warn if psi outside of interpolation range
-    if (psi1 < 0 || psi2 < 0)
+    // if psi1 or psi2 are out of interpolation range, 
+    // use numerical integration to calculate phi and its derivatives directly rather than using splines
+    
+    if (psi1 < 0 || psi2 < 0) {
       error->warning(FLERR, "Segment - infinite chain interaction outside of interpolation range." 
-          " Use potential file with lower delta1 and delta2 values.");
+          " Performance may be poor. Use potential file with lower delta1 and delta2 values.");
+    
+      double scale = 0.5 * (zeta2 - zeta1);
+      double shift = 0.5 * (zeta1 + zeta2);
+      
+      delta_phi = 0.0;
+      delta_dh_phi = 0.0;
 
-    double dzeta_range = dzetamax - dzetamin;
-    double dh_psi1 = -zeta_range_inv * (dzetamin + dzeta_range * psi1);
-    double dh_psi2 = -zeta_range_inv * (dzetamin + dzeta_range * psi2);
-    double dh_phi1 = dh_phibar1 + dpsi_phibar1 * dh_psi1;
-    double dh_phi2 = dh_phibar2 + dpsi_phibar2 * dh_psi2;
+      for (int i = 0; i < QUADRATURE; i++) {
+        double zeta = scale * gl_nodes[i] + shift;
+        double spline_arg = sqrt(hsq + zeta * zeta);
+        delta_phi += gl_weights[i] * spline(spline_arg, hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
+        delta_dh_phi += gl_weights[i] * h * dspline(spline_arg, hstart_uinf, delh_uinf, uinf_coeff, uinf_points) / spline_arg;
+      }
 
-    double dzeta_phi1 = dpsi_phibar1 * zeta_range_inv;
-    double dzeta_phi2 = dpsi_phibar2 * zeta_range_inv;
+      delta_phi *= scale;
+      delta_dh_phi *= scale;
 
-    if (zeta1 < 0) {
-      phi1 *= -1;
-      dh_phi1 *= -1;
+      dzeta_phi1 = spline(sqrt(hsq + zeta1 * zeta1), hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
+      dzeta_phi2 = spline(sqrt(hsq + zeta2 * zeta2), hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
+    } else {
+      double phi1 =
+          spline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+      double phi2 =
+          spline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+      double dh_phibar1 =
+          dxspline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+      double dh_phibar2 =
+          dxspline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+      double dpsi_phibar1 =
+          dyspline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+      double dpsi_phibar2 =
+          dyspline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+     
+      double dzeta_range = dzetamax - dzetamin;
+      double dh_psi1 = -zeta_range_inv * (dzetamin + dzeta_range * psi1);
+      double dh_psi2 = -zeta_range_inv * (dzetamin + dzeta_range * psi2);
+      double dh_phi1 = dh_phibar1 + dpsi_phibar1 * dh_psi1;
+      double dh_phi2 = dh_phibar2 + dpsi_phibar2 * dh_psi2;
+    
+      dzeta_phi1 = dpsi_phibar1 * zeta_range_inv;
+      dzeta_phi2 = dpsi_phibar2 * zeta_range_inv;
+      
+      if (zeta1 < 0) {
+        phi1 = -phi1;
+        dh_phi1 = -dh_phi1;
+      }
+      if (zeta2 < 0) {
+        phi2 = -phi2;
+        dh_phi2 = -dh_phi2;
+      }
+
+      delta_phi = phi2 - phi1;
+      delta_dh_phi = dh_phi2 - dh_phi1;
     }
-
-    if (zeta2 < 0) {
-      phi2 *= -1;
-      dh_phi2 *= -1;
-    }
-
-    double deldzeta_phi = dzeta_phi2 - dzeta_phi1;
+ 
+    double delta_dzeta_phi = dzeta_phi2 - dzeta_phi1;
 
     double c2 = gamma * c1_inv;
-    double u = c2 * (phi2 - phi1);
+    double u = c2 * delta_phi;
     double c3 = u * gamma_inv;
 
-    double dh_u = dh_gamma * c3 + c2 * (dh_phi2 - dh_phi1);
+    double dh_u = dh_gamma * c3 + c2 * delta_dh_phi;
     double dalpha_u = dalpha_gamma * c3 +
         c1_inv * (domega * sin_alpha + omega * cos_alpha) *
             (gamma * (xi2 * dzeta_phi2 - xi1 * dzeta_phi1) - u);
 
     double lr_inv = 1.0 / (xi2 - xi1);
-    double cx = h * gamma * sin_alphasq_inv * deldzeta_phi;
-    double cy = gamma * cot_alpha * deldzeta_phi;
+    double cx = h * gamma * sin_alphasq_inv * delta_dzeta_phi;
+    double cy = gamma * cot_alpha * delta_dzeta_phi;
 
     f[0][0] = lr_inv * (xi2 * dh_u - cx) * funit;
     f[1][0] = lr_inv * (-xi1 * dh_u + cx) * funit;

From 24dbcfc6ea6d398374d1dc4ce11846a251d000f8 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 15 Aug 2022 17:20:59 +0200
Subject: [PATCH 251/443] updated pair_mesocnt + pair_mesocnt_viscous
 documentation

---
 doc/src/pair_mesocnt.rst | 123 ++++++++++++++++++++++++++-------------
 1 file changed, 83 insertions(+), 40 deletions(-)

diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst
index 8779759618..01f9db03c9 100644
--- a/doc/src/pair_mesocnt.rst
+++ b/doc/src/pair_mesocnt.rst
@@ -1,45 +1,46 @@
 .. index:: pair_style mesocnt
+.. index:: pair_style mesocnt/viscous
 
 pair_style mesocnt command
 ==========================
 
+pair_style mesocnt/viscous command
+==========================
+
 Syntax
 """"""
 
 .. code-block:: LAMMPS
 
-   pair_style mesocnt
+   pair_style style mode neigh_cutoff
+
+* style = *mesocnt* or *mesocnt/viscous*
+* mode = *chain* or *segment*
+* neigh_cutoff = neighbor list cutoff
 
 Examples
 """"""""
 
 .. code-block:: LAMMPS
 
-   pair_style mesocnt
-   pair_coeff * * 10_10.cnt
+   pair_style mesocnt chain 30.0
+   pair_coeff * * C_10_10.mesocnt 2
+   
+   pair_style mesocnt/viscous segment 60.0
+   pair_coeff * * C_10_10.mesocnt 0.001 20.0 0.2 2 4
 
 Description
 """""""""""
 
 Style *mesocnt* implements a mesoscopic potential
-for the interaction of carbon nanotubes (CNTs). In this potential,
+for the interaction of carbon nanotubes (CNTs), or other 
+quasi-1D objects such as other kinds of nanotubes or nanowires. In this potential,
 CNTs are modelled as chains of cylindrical segments in which
 each infinitesimal surface element interacts with all other
 CNT surface elements with the Lennard-Jones (LJ) term adopted from
 the :doc:`airebo <pair_airebo>` style. The interaction energy
 is then computed by integrating over the surfaces of all interacting
-CNTs.
-
-The potential is based on interactions between one cylindrical
-segment and infinitely or semi-infinitely long CNTs as described
-in :ref:`(Volkov1) <Volkov1>`. Chains of segments are
-converted to these (semi-)infinite CNTs bases on an approximate
-chain approach outlined in :ref:`(Volkov2) <Volkov2>`.
-This allows to simplify the computation of the interactions
-significantly and reduces the computational times to the
-same order of magnitude as for regular bead spring models
-where beads interact with the standard :doc:`pair_lj/cut <pair_lj>`
-potential.
+CNTs. 
 
 In LAMMPS, cylindrical segments are represented by bonds. Each
 segment is defined by its two end points ("nodes") which correspond
@@ -48,9 +49,59 @@ and implementation details, the reader is referred to the
 original papers :ref:`(Volkov1) <Volkov1>` and
 :ref:`(Volkov2) <Volkov2>`.
 
-The potential requires tabulated data provided in a single ASCII
-text file specified in the :doc:`pair_coeff <pair_coeff>` command.
-The first line of the file provides a time stamp and
+The potential supports two modes, *segment* and *chain*. 
+In *segment* mode, interactions are pair-wise between all neighboring segments based on a segment-segment approach.
+In *chain* mode, interactions are calculated between each segment and infinitely or 
+semi-infinitely long CNTs as described in :ref:`(Volkov1) <Volkov1>`. 
+Chains of segments are converted to these (semi-)infinite CNTs bases on an approximate
+chain approach outlined in :ref:`(Volkov2) <Volkov2>`. Hence, interactions are calculated on a 
+segment-chain basis.
+Using *chain* mode allows to simplify the computation of the interactions
+significantly and reduces the computational times to the
+same order of magnitude as for regular bead spring models
+where beads interact with the standard :doc:`pair_lj/cut <pair_lj>`
+potential. However, this method is only valid when the curvature of the CNTs in the system is small.
+If CNTs are buckled (see `angle_mesocnt <angle_mesocnt>`), local curvature can be very high and the pair_style automatically switches to *segment* mode for interactions involving buckled CNTs.
+
+In addition to the LJ interactions described above, style *mesocnt/viscous* explicitly models frictions between neighboring segments. Friction forces are a function of the relative velocity between a segment and its neighboring approximate chain (even in *segment* mode) and only act along the axes of the interacting segment and chain. In this potential, friction forces are modelled as a shifted logistic function:
+
+:math:`F^{\text{FRICTION}}(v) = \frac{F^{\text{max}}}{1 + exp(-k(v-v_0))} - \frac{F^{\text{max}}}{1 + exp(k v_0)}`.
+
+----------
+
+.. note::
+
+   CNT ends are treated differently by all *mesocnt* styles. Atoms on CNT ends need to be 
+   assigned different LAMMPS atom types than atoms not on CNT ends._
+
+Style *mesocnt* requires tabulated data provided in a single ASCII
+text file, as well as a list of integers corresponding to all LAMMPS 
+atom types representing CNT ends:
+
+* filename
+* :math:`N` CNT end atom types
+
+For example, if your LAMMPS simulation of (10, 10) nanotubes has 4 atom types where atom types 1 and 3 are assigned to 'inner' nodes and atom types 2 and 4 are assigned to CNT end nodes, the pair_coeff command would be:
+
+.. code-block:: LAMMPS
+
+   pair_coeff * * C_10_10.mesocnt 2 4
+
+Likewise, style *mesocnt/viscous* also requires the same information as style *mesocnt*, with the addition of 3 parameters for the viscous friction forces as listed above:
+
+* filename
+* :math:`F^{\text{max}}`
+* :math:`k`
+* :math:`v_0`
+* :math:`N` CNT end atom types
+
+Using the same example system as with style *mesocnt* with the addition of friction, the pair_coeff command is:
+
+.. code-block:: LAMMPS
+
+   pair_coeff * * C_10_10.mesocnt 0.03 20.0 0.20 2 4
+
+The first line of the potential file provides a time stamp and
 general information. The second line lists four integers giving
 the number of data points provided in the subsequent four
 data tables. The third line lists four floating point numbers:
@@ -72,44 +123,31 @@ available code provided on
    https://github.com/phankl/cntpot
 
 Using the same approach, it should also be possible to
-generate potential files for other 1D systems such as
-boron nitride nanotubes.
+generate potential files for other 1D systems mentioned above.
 
 .. note::
 
    Because of their size, *mesocnt* style potential files
    are not bundled with LAMMPS.   When compiling LAMMPS from
    source code, the file ``C_10_10.mesocnt`` should be downloaded
-   transparently from `https://download.lammps.org/potentials/C_10_10.mesocnt <https://download.lammps.org/potentials/C_10_10.mesocnt>`_
-   This file has as number of data points per table 1001.
-   This is sufficient for NVT simulations. For proper energy
-   conservation, we recommend using a potential file where
-   the resolution for Phi is at least 2001 data points.
-
-.. note::
-
-   The *mesocnt* style requires CNTs to be represented
-   as a chain of atoms connected by bonds. Atoms need
-   to be numbered consecutively within one chain.
-   Atoms belonging to different CNTs need to be assigned
-   different molecule IDs.
+   separately from `https://download.lammps.org/potentials/C_10_10.mesocnt <https://download.lammps.org/potentials/C_10_10.mesocnt>`_
 
 ----------
 
 Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This pair style does not support mixing.
+These pair styles does not support mixing.
 
-This pair style does not support the :doc:`pair_modify <pair_modify>`
+These pair styles does not support the :doc:`pair_modify <pair_modify>`
 shift, table, and tail options.
 
-The *mesocnt* pair style do not write their information to :doc:`binary restart files <restart>`,
+These pair styles do not write their information to :doc:`binary restart files <restart>`,
 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.
 
-This pair style can only be used via the *pair* keyword of the
+These pair styles can only be used via the *pair* keyword of the
 :doc:`run_style respa <run_style>` command.  They do not support the
 *inner*, *middle*, *outer* keywords.
 
@@ -118,12 +156,17 @@ This pair style can only be used via the *pair* keyword of the
 Restrictions
 """"""""""""
 
-This style is part of the MESONT package.  It is only
+These styles are part of the MESONT package.  They are only
 enabled if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
 
-This pair potential requires the :doc:`newton <newton>` setting to be
+These pair styles require the :doc:`newton <newton>` setting to be
 "on" for pair interactions.
 
+These pair styles require all 3 :doc:`special_bonds lj <special_bonds>` settings to be non-zero for proper neighbor list construction.
+
+Pair style *mesocnt/viscous* requires you to use the :doc:`comm_modify vel yes
+<comm_modify>` command so that velocities are stored by ghost atoms.
+
 Related commands
 """"""""""""""""
 

From 0aa79584c068d5cbd62b535b448eb95031060703 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 15 Aug 2022 18:44:31 +0200
Subject: [PATCH 252/443] added bond_style mesocnt documentation, corrected
 pair_style mesocnt documentation and added mesocnt styles in style indices

---
 doc/src/Commands_bond.rst |  2 +
 doc/src/Commands_pair.rst |  1 +
 doc/src/angle_style.rst   |  1 +
 doc/src/bond_mesocnt.rst  | 78 +++++++++++++++++++++++++++++++++++++++
 doc/src/bond_style.rst    |  1 +
 doc/src/pair_mesocnt.rst  | 50 ++++++++++++++-----------
 doc/src/pair_style.rst    |  3 +-
 7 files changed, 113 insertions(+), 23 deletions(-)
 create mode 100644 doc/src/bond_mesocnt.rst

diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst
index e230426ab9..ac2d5882fb 100644
--- a/doc/src/Commands_bond.rst
+++ b/doc/src/Commands_bond.rst
@@ -44,6 +44,7 @@ OPT.
    * :doc:`harmonic (iko) <bond_harmonic>`
    * :doc:`harmonic/shift (o) <bond_harmonic_shift>`
    * :doc:`harmonic/shift/cut (o) <bond_harmonic_shift_cut>`
+   * :doc:`mesocnt <bond_mesocnt>`
    * :doc:`mm3 <bond_mm3>`
    * :doc:`morse (o) <bond_morse>`
    * :doc:`nonlinear (o) <bond_nonlinear>`
@@ -92,6 +93,7 @@ OPT.
    * :doc:`fourier/simple (o) <angle_fourier_simple>`
    * :doc:`gaussian <angle_gaussian>`
    * :doc:`harmonic (iko) <angle_harmonic>`
+   * :doc:`mesocnt <angle_mesocnt>`
    * :doc:`mm3 <angle_mm3>`
    * :doc:`quartic (o) <angle_quartic>`
    * :doc:`spica (o) <angle_spica>`
diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index 5ec352e92f..dda23d4a41 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -201,6 +201,7 @@ OPT.
    * :doc:`meam/spline (o) <pair_meam_spline>`
    * :doc:`meam/sw/spline <pair_meam_sw_spline>`
    * :doc:`mesocnt <pair_mesocnt>`
+   * :doc:`mesocnt/viscous <pair_mesocnt>`
    * :doc:`mesont/tpm <pair_mesont_tpm>`
    * :doc:`mgpt <pair_mgpt>`
    * :doc:`mie/cut (g) <pair_mie>`
diff --git a/doc/src/angle_style.rst b/doc/src/angle_style.rst
index e745524add..e2bdda70da 100644
--- a/doc/src/angle_style.rst
+++ b/doc/src/angle_style.rst
@@ -90,6 +90,7 @@ of (g,i,k,o,t) to indicate which accelerated styles exist.
 * :doc:`fourier/simple <angle_fourier_simple>` - angle with a single cosine term
 * :doc:`gaussian <angle_gaussian>` - multi-centered Gaussian-based angle potential
 * :doc:`harmonic <angle_harmonic>` - harmonic angle
+* :doc:`mesocnt <angle_mesocnt>` - piecewise harmonic and linear angle for bending-buckling of nanotubes
 * :doc:`mm3 <angle_mm3>` - anharmonic angle
 * :doc:`quartic <angle_quartic>` - angle with cubic and quartic terms
 * :doc:`spica <angle_spica>` - harmonic angle with repulsive SPICA pair style between 1-3 atoms
diff --git a/doc/src/bond_mesocnt.rst b/doc/src/bond_mesocnt.rst
new file mode 100644
index 0000000000..89f810524f
--- /dev/null
+++ b/doc/src/bond_mesocnt.rst
@@ -0,0 +1,78 @@
+.. index:: bond_style mesocnt
+
+bond_style mesocnt command
+===========================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   bond_style mesocnt
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   bond_style mesocnt
+   bond_coeff 1 C 10 10 20.0
+   bond_coeff 4 custom 800.0 10.0
+
+Description
+"""""""""""
+
+The *mesocnt* bond style is a wrapper for the :doc:`harmonic <bond_harmonic>` style, and uses the potential
+
+.. math::
+
+   E = K (r - r_0)^2
+
+where :math:`r_0` is the equilibrium bond distance.  Note that the usual 1/2
+factor is included in :math:`K`.
+The style implements parametrisation presets of :math:`K` for mesoscopic simulations of 
+carbon nanotubes based on the atomistic simulations of :ref:`(Zhigilei) <Zhigilei>`.
+
+Other presets can be readily implemented in the future.
+
+The following coefficients must be defined for each bond type via the
+:doc:`bond_coeff <bond_coeff>` command as in the example above, or in
+the data file or restart files read by the :doc:`read_data <read_data>`
+or :doc:`read_restart <read_restart>` commands:
+
+* preset = *C* or *custom*
+* additional parameters depending on preset
+
+Preset *C* is for carbon nanotubes, and the additional parameters are:
+
+* chiral index :math:`n` (unitless)
+* chiral index :math:`m` (unitless)
+* :math:`r_0` (distance)
+
+Preset *custom* is simply a direct wrapper for the :doc:`harmonic <bond_harmonic>` style, and the additional parameters are:
+
+* :math:`K` (energy/distance\^2)
+* :math:`r_0` (distance)
+
+Restrictions
+""""""""""""
+
+This bond style can only be used if LAMMPS was built with the MOLECULE
+and MESONT packages.  See the :doc:`Build package <Build_package>` page for more
+info.
+
+Related commands
+""""""""""""""""
+
+:doc:`bond_coeff <bond_coeff>`, :doc:`delete_bonds <delete_bonds>`
+
+Default
+"""""""
+
+none
+
+----------
+
+.. _Zhigilei:
+
+**(Zhigilei)** Zhigilei, Wei and Srivastava, Phys. Rev. B 71, 165417 (2005).
diff --git a/doc/src/bond_style.rst b/doc/src/bond_style.rst
index 95ba1572c1..f38e7e33ab 100644
--- a/doc/src/bond_style.rst
+++ b/doc/src/bond_style.rst
@@ -95,6 +95,7 @@ accelerated styles exist.
 * :doc:`harmonic <bond_harmonic>` - harmonic bond
 * :doc:`harmonic/shift <bond_harmonic_shift>` - shifted harmonic bond
 * :doc:`harmonic/shift/cut <bond_harmonic_shift_cut>` - shifted harmonic bond with a cutoff
+* :doc:`mesocnt <bond_mesocnt>` - Harmonic bond wrapper with parametrisation presets for nanotubes
 * :doc:`mm3 <bond_mm3>` - MM3 anharmonic bond
 * :doc:`morse <bond_morse>` - Morse bond
 * :doc:`nonlinear <bond_nonlinear>` - nonlinear bond
diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst
index 01f9db03c9..ac9153fc0c 100644
--- a/doc/src/pair_mesocnt.rst
+++ b/doc/src/pair_mesocnt.rst
@@ -5,7 +5,7 @@ pair_style mesocnt command
 ==========================
 
 pair_style mesocnt/viscous command
-==========================
+==================================
 
 Syntax
 """"""
@@ -16,7 +16,7 @@ Syntax
 
 * style = *mesocnt* or *mesocnt/viscous*
 * mode = *chain* or *segment*
-* neigh_cutoff = neighbor list cutoff
+* neigh_cutoff = neighbor list cutoff (distance units)
 
 Examples
 """"""""
@@ -50,29 +50,35 @@ original papers :ref:`(Volkov1) <Volkov1>` and
 :ref:`(Volkov2) <Volkov2>`.
 
 The potential supports two modes, *segment* and *chain*. 
-In *segment* mode, interactions are pair-wise between all neighboring segments based on a segment-segment approach.
+In *segment* mode, interactions are pair-wise between all neighboring segments based on a segment-segment approach (keyword *segment* in pair_style command).
 In *chain* mode, interactions are calculated between each segment and infinitely or 
 semi-infinitely long CNTs as described in :ref:`(Volkov1) <Volkov1>`. 
 Chains of segments are converted to these (semi-)infinite CNTs bases on an approximate
 chain approach outlined in :ref:`(Volkov2) <Volkov2>`. Hence, interactions are calculated on a 
-segment-chain basis.
+segment-chain basis (keyword *chain* in the pair_style command).
 Using *chain* mode allows to simplify the computation of the interactions
 significantly and reduces the computational times to the
 same order of magnitude as for regular bead spring models
 where beads interact with the standard :doc:`pair_lj/cut <pair_lj>`
 potential. However, this method is only valid when the curvature of the CNTs in the system is small.
-If CNTs are buckled (see `angle_mesocnt <angle_mesocnt>`), local curvature can be very high and the pair_style automatically switches to *segment* mode for interactions involving buckled CNTs.
+When CNTs are buckled (see `angle_mesocnt <angle_mesocnt>`), local curvature can be very high and the pair_style automatically switches to *segment* mode for interactions involving buckled CNTs.
 
-In addition to the LJ interactions described above, style *mesocnt/viscous* explicitly models frictions between neighboring segments. Friction forces are a function of the relative velocity between a segment and its neighboring approximate chain (even in *segment* mode) and only act along the axes of the interacting segment and chain. In this potential, friction forces are modelled as a shifted logistic function:
+In addition to the LJ interactions described above, style *mesocnt/viscous* explicitly models friction between neighboring segments. Friction forces are a function of the relative velocity between a segment and its neighboring approximate chain (even in *segment* mode) and only act along the axes of the interacting segment and chain. In this potential, friction forces are modelled as a shifted logistic function:
 
-:math:`F^{\text{FRICTION}}(v) = \frac{F^{\text{max}}}{1 + exp(-k(v-v_0))} - \frac{F^{\text{max}}}{1 + exp(k v_0)}`.
+.. math::
+
+   F^{\text{FRICTION}}(v) = \frac{F^{\text{max}}}{1 + \exp(-k(v-v_0))} - \frac{F^{\text{max}}}{1 + \exp(k v_0)}
 
 ----------
 
+In the pair_style command, the modes described above can be toggeled using the *segment* or *chain* keywords. 
+The neighbor list cutoff defines the cutoff within which atoms are included in the neighbor list for constructing neighboring CNT chains. 
+This is different from the potential cutoff, which is directly calculated from parameters specified in the potential file. We recommend using a neighbor list cutoff of at least 3 times the maximum segment length used in the simulation to ensure proper neighbor chain construction.
+
 .. note::
 
    CNT ends are treated differently by all *mesocnt* styles. Atoms on CNT ends need to be 
-   assigned different LAMMPS atom types than atoms not on CNT ends._
+   assigned different LAMMPS atom types than atoms not on CNT ends.
 
 Style *mesocnt* requires tabulated data provided in a single ASCII
 text file, as well as a list of integers corresponding to all LAMMPS 
@@ -101,20 +107,6 @@ Using the same example system as with style *mesocnt* with the addition of frict
 
    pair_coeff * * C_10_10.mesocnt 0.03 20.0 0.20 2 4
 
-The first line of the potential file provides a time stamp and
-general information. The second line lists four integers giving
-the number of data points provided in the subsequent four
-data tables. The third line lists four floating point numbers:
-the CNT radius R, the LJ parameter sigma and two numerical
-parameters delta1 and delta2. These four parameters are given
-in Angstroms. This is followed by four data tables each separated
-by a single empty line. The first two tables have two columns
-and list the parameters uInfParallel and Gamma respectively.
-The last two tables have three columns giving data on a quadratic
-array and list the parameters Phi and uSemiParallel respectively.
-uInfParallel and uSemiParallel are given in eV/Angstrom, Phi is
-given in eV and Gamma is unitless.
-
 Potential files for CNTs can be readily generated using the freely
 available code provided on
 
@@ -131,6 +123,20 @@ generate potential files for other 1D systems mentioned above.
    are not bundled with LAMMPS.   When compiling LAMMPS from
    source code, the file ``C_10_10.mesocnt`` should be downloaded
    separately from `https://download.lammps.org/potentials/C_10_10.mesocnt <https://download.lammps.org/potentials/C_10_10.mesocnt>`_
+   
+   The first line of the potential file provides a time stamp and
+   general information. The second line lists four integers giving
+   the number of data points provided in the subsequent four
+   data tables. The third line lists four floating point numbers:
+   the CNT radius R, the LJ parameter sigma and two numerical
+   parameters delta1 and delta2. These four parameters are given
+   in Angstroms. This is followed by four data tables each separated
+   by a single empty line. The first two tables have two columns
+   and list the parameters uInfParallel and Gamma respectively.
+   The last two tables have three columns giving data on a quadratic
+   array and list the parameters Phi and uSemiParallel respectively.
+   uInfParallel and uSemiParallel are given in eV/Angstrom, Phi is
+   given in eV and Gamma is unitless.
 
 ----------
 
diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst
index bb54b2a796..ff5e7a2d75 100644
--- a/doc/src/pair_style.rst
+++ b/doc/src/pair_style.rst
@@ -278,7 +278,8 @@ accelerated styles exist.
 * :doc:`meam <pair_meam>` - modified embedded atom method (MEAM) in C
 * :doc:`meam/spline <pair_meam_spline>` - splined version of MEAM
 * :doc:`meam/sw/spline <pair_meam_sw_spline>` - splined version of MEAM with a Stillinger-Weber term
-* :doc:`mesocnt <pair_mesocnt>` - mesoscale model for (carbon) nanotubes
+* :doc:`mesocnt <pair_mesocnt>` - mesoscopic vdW potential for (carbon) nanotubes
+* :doc:`mesocnt/viscous <pair_mesocnt>` - mesoscopic vdW potential for (carbon) nanotubes with friction
 * :doc:`mgpt <pair_mgpt>` - simplified model generalized pseudopotential theory (MGPT) potential
 * :doc:`mesont/tpm <pair_mesont_tpm>` - nanotubes mesoscopic force field
 * :doc:`mie/cut <pair_mie>` - Mie potential

From 1f5f282536a657b886e066a9e726c3642ff41d89 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 15 Aug 2022 19:23:23 +0200
Subject: [PATCH 253/443] added angle_mesocnt documentation

---
 doc/src/angle_mesocnt.rst | 103 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 103 insertions(+)
 create mode 100644 doc/src/angle_mesocnt.rst

diff --git a/doc/src/angle_mesocnt.rst b/doc/src/angle_mesocnt.rst
new file mode 100644
index 0000000000..4503731daa
--- /dev/null
+++ b/doc/src/angle_mesocnt.rst
@@ -0,0 +1,103 @@
+.. index:: angle_style mesocnt
+
+angle_style mesocnt command
+===========================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   angle_style mesocnt
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   angle_style mesocnt
+   angle_coeff 1 buckling C 10 10 20.0
+   angle_coeff 4 harmonic C 8 4 10.0
+   angle_coeff 2 buckling custom 400.0 50.0 5.0
+   angle_coeff 1 harmonic custom 300.0
+
+Description
+"""""""""""
+
+The *mesocnt* angle style uses the potential
+
+.. math::
+
+   E = K_\text{H} \Delta \theta^2 \qquad |\Delta| \theta < \Delta \theta_\text{B} \\ 
+   E = K_\text{H} \theta_\text{B}^2 + K_\text{B} (\Delta \theta - \theta_\text{B}) \qquad |\Delta| \theta \geq \Delta \theta_\text{B}
+
+where :math:`\Delta \theta = \theta - \pi` is the bending angle of the nanotube, :math:`K_\text{H}` and :math:`K_\text{B}` are prefactors for the harmonic and linear regime respectively and :math:`\theta_\text{B}` is the buckling angle. Note that the usual 1/2 factor for the harmonic potential is included in :math:`K_\text{H}`.
+
+The style implements parametrisation presets of :math:`K_\text{H}`, :math:`K_\text{B}` and :math:`\theta_\text{B}` for mesoscopic simulations of 
+carbon nanotubes based on the atomistic simulations of :ref:`(Zhigilei) <Zhigilei>` and buckling considerations of :ref:`(Volkov) <Volkov>`.
+
+The following coefficients must be defined for each angle type via the
+:doc:`angle_coeff <angle_coeff>` command as in the examples above, or in
+the data file or restart files read by the :doc:`read_data <read_data>`
+or :doc:`read_restart <read_restart>` commands:
+
+* mode = *buckling* or *harmonic*
+* preset = *C* or *custom*
+* additional parameters depending on preset
+
+If mode *harmonic* is chosen, the potential is simply harmonic and does not switch to the linear term when the buckling angle is reached. In *buckling* mode, the full piecewise potential is used.
+
+Preset *C* is for carbon nanotubes, and the additional parameters are:
+
+* chiral index :math:`n` (unitless)
+* chiral index :math:`m` (unitless)
+* :math:`r_0` (distance)
+
+Here, :math:`r_0` is the equilibrium distance of the bonds included in the angle, see :doc:`bond_style mesocnt <bond_mesocnt>`.
+
+In harmonic mode with preset *custom*, the additional paramter is:
+
+* :math:`K_\text{H}` (energy)
+
+Hence, this setting is simply a wrapper for :doc:`bond_style harmonic <bond_harmonic>` with an equilibrium angle of 180 degrees.
+
+In harmonic mode with preset *custom*, the additional paramters are:
+
+* :math:`K_\text{H}` (energy)
+* :math:`K_\text{B}` (energy)
+* :math:`\theta_\text{B}` (degrees)
+
+:math:`\theta_\text{B}` is specified in degrees, but LAMMPS converts it to
+radians internally; hence :math:`K_\text{H}` is effectively energy per
+radian\^2 and :math:`K_\text{B}` is energy per radian.
+
+----------
+
+In *buckling* mode, this angle style adds the *buckled* property to all atoms in the simulation, which is an integer flag indicating whether the bending angle at a given atom has exceeded :math:`\theta_\text{B}`. It can be accessed as an atomic variable, e.g. for custom dump commands, as *i_buckled*. 
+
+Restrictions
+""""""""""""
+
+This angle style can only be used if LAMMPS was built with the
+MOLECULE and MESONT packages.  See the :doc:`Build package <Build_package>` doc
+page for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`angle_coeff <angle_coeff>`
+
+Default
+"""""""
+
+none
+
+----------
+
+.. _Zhigilei:
+
+**(Zhigilei)** Zhigilei, Wei and Srivastava, Phys. Rev. B 71, 165417 (2005).
+
+.. _Volkov:
+
+**(Volkov)** Volkov and Zhigilei, ACS Nano 4, 10, 6187–6195 (2010).

From 0443f40ccbb0960869e2ddd4feda0bc28893fc65 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 15 Aug 2022 19:24:55 +0200
Subject: [PATCH 254/443] fixed modulus

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

diff --git a/doc/src/angle_mesocnt.rst b/doc/src/angle_mesocnt.rst
index 4503731daa..1e648362ef 100644
--- a/doc/src/angle_mesocnt.rst
+++ b/doc/src/angle_mesocnt.rst
@@ -28,8 +28,8 @@ The *mesocnt* angle style uses the potential
 
 .. math::
 
-   E = K_\text{H} \Delta \theta^2 \qquad |\Delta| \theta < \Delta \theta_\text{B} \\ 
-   E = K_\text{H} \theta_\text{B}^2 + K_\text{B} (\Delta \theta - \theta_\text{B}) \qquad |\Delta| \theta \geq \Delta \theta_\text{B}
+   E = K_\text{H} \Delta \theta^2 \qquad |\Delta \theta| < \Delta \theta_\text{B} \\ 
+   E = K_\text{H} \theta_\text{B}^2 + K_\text{B} (\Delta \theta - \theta_\text{B}) \qquad |\Delta \theta| \geq \Delta \theta_\text{B}
 
 where :math:`\Delta \theta = \theta - \pi` is the bending angle of the nanotube, :math:`K_\text{H}` and :math:`K_\text{B}` are prefactors for the harmonic and linear regime respectively and :math:`\theta_\text{B}` is the buckling angle. Note that the usual 1/2 factor for the harmonic potential is included in :math:`K_\text{H}`.
 

From 632e58c0d96e31cfe9f5d62eadd52f4a60455d18 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 15 Aug 2022 19:43:12 +0200
Subject: [PATCH 255/443] fixed reference errors

---
 doc/src/angle_mesocnt.rst | 10 +++++-----
 doc/src/bond_mesocnt.rst  |  6 +++---
 2 files changed, 8 insertions(+), 8 deletions(-)

diff --git a/doc/src/angle_mesocnt.rst b/doc/src/angle_mesocnt.rst
index 1e648362ef..fd2389e097 100644
--- a/doc/src/angle_mesocnt.rst
+++ b/doc/src/angle_mesocnt.rst
@@ -34,7 +34,7 @@ The *mesocnt* angle style uses the potential
 where :math:`\Delta \theta = \theta - \pi` is the bending angle of the nanotube, :math:`K_\text{H}` and :math:`K_\text{B}` are prefactors for the harmonic and linear regime respectively and :math:`\theta_\text{B}` is the buckling angle. Note that the usual 1/2 factor for the harmonic potential is included in :math:`K_\text{H}`.
 
 The style implements parametrisation presets of :math:`K_\text{H}`, :math:`K_\text{B}` and :math:`\theta_\text{B}` for mesoscopic simulations of 
-carbon nanotubes based on the atomistic simulations of :ref:`(Zhigilei) <Zhigilei>` and buckling considerations of :ref:`(Volkov) <Volkov>`.
+carbon nanotubes based on the atomistic simulations of :ref:`(Srivastava) <Srivastava_2>` and buckling considerations of :ref:`(Zhigilei) <Zhigilei1_1>`.
 
 The following coefficients must be defined for each angle type via the
 :doc:`angle_coeff <angle_coeff>` command as in the examples above, or in
@@ -94,10 +94,10 @@ none
 
 ----------
 
-.. _Zhigilei:
+.. _Srivastava_2:
 
-**(Zhigilei)** Zhigilei, Wei and Srivastava, Phys. Rev. B 71, 165417 (2005).
+**(Srivastava)** Zhigilei, Wei, Srivastava, Phys. Rev. B 71, 165417 (2005).
 
-.. _Volkov:
+.. _Zhigilei1_1:
 
-**(Volkov)** Volkov and Zhigilei, ACS Nano 4, 10, 6187–6195 (2010).
+**(Zhigilei)** Volkov and Zhigilei, ACS Nano 4, 6187 (2010).
diff --git a/doc/src/bond_mesocnt.rst b/doc/src/bond_mesocnt.rst
index 89f810524f..2a4ff0a1b1 100644
--- a/doc/src/bond_mesocnt.rst
+++ b/doc/src/bond_mesocnt.rst
@@ -31,7 +31,7 @@ The *mesocnt* bond style is a wrapper for the :doc:`harmonic <bond_harmonic>` st
 where :math:`r_0` is the equilibrium bond distance.  Note that the usual 1/2
 factor is included in :math:`K`.
 The style implements parametrisation presets of :math:`K` for mesoscopic simulations of 
-carbon nanotubes based on the atomistic simulations of :ref:`(Zhigilei) <Zhigilei>`.
+carbon nanotubes based on the atomistic simulations of :ref:`(Srivastava) <Srivastava_1>`.
 
 Other presets can be readily implemented in the future.
 
@@ -73,6 +73,6 @@ none
 
 ----------
 
-.. _Zhigilei:
+.. _Srivastava_1:
 
-**(Zhigilei)** Zhigilei, Wei and Srivastava, Phys. Rev. B 71, 165417 (2005).
+**(Srivastava)** Zhigilei, Wei and Srivastava, Phys. Rev. B 71, 165417 (2005).

From c1f81eb6401f3f63bed7fad22b48bd9a2ec41a0e Mon Sep 17 00:00:00 2001
From: vpalkar <vpalkar@g.clemson.edu>
Date: Mon, 15 Aug 2022 15:04:18 -0400
Subject: [PATCH 256/443] improved error messages in a bunch of region commands

---
 src/region_block.cpp     |  5 +++--
 src/region_cylinder.cpp  |  4 ++--
 src/region_ellipsoid.cpp |  4 +++-
 src/region_plane.cpp     |  2 +-
 src/region_prism.cpp     | 17 +++++++++--------
 src/region_sphere.cpp    |  2 +-
 src/region_union.cpp     |  4 ++--
 7 files changed, 21 insertions(+), 17 deletions(-)

diff --git a/src/region_block.cpp b/src/region_block.cpp
index 36dad4ce84..76c27fbd55 100644
--- a/src/region_block.cpp
+++ b/src/region_block.cpp
@@ -80,8 +80,9 @@ RegBlock::RegBlock(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg)
 
   // error check
 
-  if (xlo > xhi || ylo > yhi || zlo > zhi)
-    error->all(FLERR,"Illegal region block command");
+  if (xlo > xhi) error->all(FLERR,"Illegal region block xlo: {} >= xhi: {}", xlo, xhi);
+  if (ylo > yhi) error->all(FLERR,"Illegal region block ylo: {} >= yhi: {}", ylo, yhi);
+  if (zlo > zhi) error->all(FLERR,"Illegal region block zlo: {} >= zhi: {}", zlo, zhi);
 
   // extent of block
 
diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp
index f0c39bfca9..7024f12f26 100644
--- a/src/region_cylinder.cpp
+++ b/src/region_cylinder.cpp
@@ -40,10 +40,10 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
   if (openflag)
     for (int i=3; i<6; i++) 
       if (open_faces[i]) 
-        error->all(FLERR,"Illegal open face {} in region cylinder command", i);
+        error->all(FLERR,"Illegal region cylinder open face: {}", i);
 
   if (strcmp(arg[2],"x") != 0 && strcmp(arg[2],"y") != 0 && strcmp(arg[2],"z") != 0)
-    error->all(FLERR,"Illegal axis {} in region cylinder command", arg[2]);
+    error->all(FLERR,"Illegal region cylinder axis: {}", arg[2]);
   axis = arg[2][0];
 
   if (axis == 'x') {
diff --git a/src/region_ellipsoid.cpp b/src/region_ellipsoid.cpp
index 13b9736f5a..ee622aad85 100644
--- a/src/region_ellipsoid.cpp
+++ b/src/region_ellipsoid.cpp
@@ -101,7 +101,9 @@ RegEllipsoid::RegEllipsoid(LAMMPS *lmp, int narg, char **arg) :
 
   // error check
 
-  if (a < 0.0 || b < 0.0 || c < 0.0) error->all(FLERR, "Illegal region ellipsoid command");
+  if (a < 0.0) error->all(FLERR, "Illegal region ellipsoid a: {}", a);
+  if (b < 0.0) error->all(FLERR, "Illegal region ellipsoid b: {}", b);
+  if (c < 0.0) error->all(FLERR, "Illegal region ellipsoid c: {}", c);
 
   // extent of ellipsoid
   // for variable axes, uses initial axes and origin for variable center
diff --git a/src/region_plane.cpp b/src/region_plane.cpp
index 2e99e4a0f9..a5163796d0 100644
--- a/src/region_plane.cpp
+++ b/src/region_plane.cpp
@@ -37,7 +37,7 @@ RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) :
   // enforce unit normal
 
   double rsq = normal[0]*normal[0] + normal[1]*normal[1] + normal[2]*normal[2];
-  if (rsq == 0.0) error->all(FLERR,"Illegal region plane command");
+  if (rsq == 0.0) error->all(FLERR,"Illegal region plane normal vector: {} {} {}", normal[0], normal[1], normal[2]);
   normal[0] /= sqrt(rsq);
   normal[1] /= sqrt(rsq);
   normal[2] /= sqrt(rsq);
diff --git a/src/region_prism.cpp b/src/region_prism.cpp
index 375bd5ddab..f83da54e34 100644
--- a/src/region_prism.cpp
+++ b/src/region_prism.cpp
@@ -84,23 +84,24 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg)
   // prism cannot be 0 thickness in any dim, else inverse blows up
   // non-zero tilt values cannot be used if either dim is INF on both ends
 
-  if (xlo >= xhi || ylo >= yhi || zlo >= zhi)
-    error->all(FLERR,"Illegal region prism command");
+  if (xlo >= xhi) error->all(FLERR,"Illegal region prism xlo: {} >= xhi: {}", xlo, xhi);
+  if (ylo >= yhi) error->all(FLERR,"Illegal region prism ylo: {} >= yhi: {}", ylo, yhi);
+  if (zlo >= zhi) error->all(FLERR,"Illegal region prism zlo: {} >= zhi: {}", zlo ,zhi);
 
   if (xy != 0.0 && xlo == -BIG && xhi == BIG)
-    error->all(FLERR,"Illegal region prism command");
+    error->all(FLERR,"Illegal region prism non-zero xy tilt with infinite x size");
   if (xy != 0.0 && ylo == -BIG && yhi == BIG)
-    error->all(FLERR,"Illegal region prism command");
+    error->all(FLERR,"Illegal region prism non-zero xy tilt with infinite y size");
 
   if (xz != 0.0 && xlo == -BIG && xhi == BIG)
-    error->all(FLERR,"Illegal region prism command");
+    error->all(FLERR,"Illegal region prism non-zero xz tilt with infinite x size");
   if (xz != 0.0 && zlo == -BIG && zhi == BIG)
-    error->all(FLERR,"Illegal region prism command");
+    error->all(FLERR,"Illegal region prism non-zero xz tilt with infinite z size");
 
   if (yz != 0.0 && ylo == -BIG && yhi == BIG)
-    error->all(FLERR,"Illegal region prism command");
+    error->all(FLERR,"Illegal region prism non-zero yz tilt with infinite y size");
   if (yz != 0.0 && zlo == -BIG && zhi == BIG)
-    error->all(FLERR,"Illegal region prism command");
+    error->all(FLERR,"Illegal region prism non-zero yz tilt with infinite z size");
 
   // extent of prism
 
diff --git a/src/region_sphere.cpp b/src/region_sphere.cpp
index b2c844c986..bbe8400f90 100644
--- a/src/region_sphere.cpp
+++ b/src/region_sphere.cpp
@@ -79,7 +79,7 @@ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) :
 
   // error check
 
-  if (radius < 0.0) error->all(FLERR,"Illegal region sphere command");
+  if (radius < 0.0) error->all(FLERR,"Illegal region sphere radius: {}", radius);
 
   // extent of sphere
   // for variable radius, uses initial radius and origin for variable center
diff --git a/src/region_union.cpp b/src/region_union.cpp
index f4b26ade4d..0cf3f10c66 100644
--- a/src/region_union.cpp
+++ b/src/region_union.cpp
@@ -28,9 +28,9 @@ RegUnion::RegUnion(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg),
 {
   nregion = 0;
 
-  if (narg < 5) error->all(FLERR, "Illegal region command");
+  if (narg < 5) error->all(FLERR, "Illegal region union {} arguments 5 expected");
   int n = utils::inumeric(FLERR, arg[2], false, lmp);
-  if (n < 2) error->all(FLERR, "Illegal region command");
+  if (n < 2) error->all(FLERR, "Illegal region union n: {}", n);
   options(narg - (n + 3), &arg[n + 3]);
 
   // build list of region indices to union

From 000c63a7ce50c8b326d36136091c74f01c4ee33f Mon Sep 17 00:00:00 2001
From: vpalkar <vpalkar@g.clemson.edu>
Date: Mon, 15 Aug 2022 15:12:26 -0400
Subject: [PATCH 257/443] improved error messages for some more region commands

---
 src/region_cone.cpp      | 10 ++++++----
 src/region_intersect.cpp |  4 ++--
 2 files changed, 8 insertions(+), 6 deletions(-)

diff --git a/src/region_cone.cpp b/src/region_cone.cpp
index b838154034..79d22fac39 100644
--- a/src/region_cone.cpp
+++ b/src/region_cone.cpp
@@ -37,11 +37,13 @@ RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) :
 
   // check open face settings
 
-  if (openflag && (open_faces[3] || open_faces[4] || open_faces[5]))
-    error->all(FLERR,"Invalid region cone open setting");
+  if (openflag)
+    for (int i=3; i<6; i++) 
+      if (open_faces[i]) 
+        error->all(FLERR,"Illegal region cone open face: {}", i);
 
-  if (strcmp(arg[2],"x") != 0 && strcmp(arg[2],"y") && strcmp(arg[2],"z") != 0)
-    error->all(FLERR,"Illegal region cylinder command");
+  if (strcmp(arg[2],"x") != 0 && strcmp(arg[2],"y") != 0 && strcmp(arg[2],"z") != 0)
+    error->all(FLERR,"Illegal region cone axis: {}", arg[2]);
   axis = arg[2][0];
 
   if (axis == 'x') {
diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp
index 682dd269c0..8d3227ee95 100644
--- a/src/region_intersect.cpp
+++ b/src/region_intersect.cpp
@@ -27,9 +27,9 @@ RegIntersect::RegIntersect(LAMMPS *lmp, int narg, char **arg) :
 {
   nregion = 0;
 
-  if (narg < 5) error->all(FLERR, "Illegal region command");
+  if (narg < 5) error->all(FLERR, "Illegal region intersect {} arguments 5 expected");
   int n = utils::inumeric(FLERR, arg[2], false, lmp);
-  if (n < 2) error->all(FLERR, "Illegal region command");
+  if (n < 2) error->all(FLERR, "Illegal region intersect n: {}", n);
   options(narg - (n + 3), &arg[n + 3]);
 
   // build list of regions to intersect

From bec86f3f044a240f53d3e809ea9c5f130db51227 Mon Sep 17 00:00:00 2001
From: vpalkar <vpalkar@g.clemson.edu>
Date: Mon, 15 Aug 2022 16:16:48 -0400
Subject: [PATCH 258/443] added some death tests and more readable code for
 some error messages

---
 src/region_cone.cpp                |  3 +--
 src/region_cylinder.cpp            |  3 +--
 unittest/commands/test_regions.cpp | 19 ++++++++++++++++++-
 3 files changed, 20 insertions(+), 5 deletions(-)

diff --git a/src/region_cone.cpp b/src/region_cone.cpp
index 79d22fac39..fa38db7776 100644
--- a/src/region_cone.cpp
+++ b/src/region_cone.cpp
@@ -39,8 +39,7 @@ RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) :
 
   if (openflag)
     for (int i=3; i<6; i++) 
-      if (open_faces[i]) 
-        error->all(FLERR,"Illegal region cone open face: {}", i);
+      if (open_faces[i]) error->all(FLERR,"Illegal region cone open face: {}", i+1);
 
   if (strcmp(arg[2],"x") != 0 && strcmp(arg[2],"y") != 0 && strcmp(arg[2],"z") != 0)
     error->all(FLERR,"Illegal region cone axis: {}", arg[2]);
diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp
index 7024f12f26..739c101428 100644
--- a/src/region_cylinder.cpp
+++ b/src/region_cylinder.cpp
@@ -39,8 +39,7 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
 
   if (openflag)
     for (int i=3; i<6; i++) 
-      if (open_faces[i]) 
-        error->all(FLERR,"Illegal region cylinder open face: {}", i);
+      if (open_faces[i]) error->all(FLERR,"Illegal region cylinder open face: {}", i+1);
 
   if (strcmp(arg[2],"x") != 0 && strcmp(arg[2],"y") != 0 && strcmp(arg[2],"z") != 0)
     error->all(FLERR,"Illegal region cylinder axis: {}", arg[2]);
diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp
index 8c3982cc60..a021c6a338 100644
--- a/unittest/commands/test_regions.cpp
+++ b/unittest/commands/test_regions.cpp
@@ -184,10 +184,27 @@ TEST_F(RegionTest, NoBox)
 
     reg = domain->get_region_by_id("reg7");
     TEST_FAILURE(".*ERROR: Region intersect region reg1 does not exist.*", reg->init(););
+    TEST_FAILURE(".*ERROR: Delete region reg3 does not exist.*", command("region reg3 delete"););
+}
+
+TEST_F(RegionTest, DeathTests)
+{
+    atomic_system();
+
+    auto list = domain->get_region_list();
+    ASSERT_EQ(list.size(), 1);
+
+    TEST_FAILURE(".*ERROR: Illegal region block xlo: 1 >= xhi: 0.*", command("region reg1 block 1 0 0 1 0 1"););
+    TEST_FAILURE(".*ERROR: Illegal region cone open face: 4.*", command("region reg2 cone x 0 0 2 1 0 1 open 4"););
+    TEST_FAILURE(".*ERROR: Illegal region plane normal vector: 0 0 0.*", command("region reg3 plane 0 0 0 0 0 0 side out"););
+    TEST_FAILURE(".*ERROR: Illegal region prism non-zero xy tilt with infinite x size.*", command("region reg4 prism INF INF 0 1 0 1 0.1 0.2 0.3"););
+    TEST_FAILURE(".*ERROR: Illegal region sphere radius: -1.*", command("region reg5 sphere 0 0 0 -1"););
+    TEST_FAILURE(".*ERROR: Illegal region ellipsoid c: -2.*", command("region reg8 ellipsoid 0 0 0 2 1 -2"););
+    TEST_FAILURE(".*ERROR: Illegal region cylinder axis: xx.*", command("region reg9 cylinder  xx 0 0 1 0 1 open 1 units box"););
 
     TEST_FAILURE(".*ERROR: Unrecognized region style 'xxx'.*", command("region new1 xxx"););
     TEST_FAILURE(".*ERROR: Illegal region command.*", command("region new1 block 0 1"););
-    TEST_FAILURE(".*ERROR: Delete region reg3 does not exist.*", command("region reg3 delete"););
+    TEST_FAILURE(".*ERROR: Delete region new3 does not exist.*", command("region new3 delete"););
 }
 
 TEST_F(RegionTest, Counts)

From b4cdf5ce230ef1eb9166618e779a906621b005fb Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Mon, 15 Aug 2022 20:17:36 -0500
Subject: [PATCH 259/443] Updates to fix code-block at top, math, and anything
 else I found

---
 doc/src/angle_style.rst               |  2 +-
 doc/src/balance.rst                   |  2 +-
 doc/src/bond_style.rst                |  2 +-
 doc/src/boundary.rst                  |  2 +-
 doc/src/box.rst                       |  2 +-
 doc/src/clear.rst                     |  8 +--
 doc/src/comm_modify.rst               |  2 +-
 doc/src/compute.rst                   | 28 ++++----
 doc/src/compute_ackland_atom.rst      |  4 +-
 doc/src/compute_adf.rst               | 16 ++---
 doc/src/compute_angle.rst             | 14 ++--
 doc/src/compute_angle_local.rst       | 23 ++++---
 doc/src/compute_angmom_chunk.rst      |  8 +--
 doc/src/compute_ave_sphere_atom.rst   | 12 ++--
 doc/src/compute_basal_atom.rst        |  8 +--
 doc/src/compute_body_local.rst        | 14 ++--
 doc/src/compute_bond.rst              | 11 +--
 doc/src/compute_bond_local.rst        | 54 ++++++++-------
 doc/src/compute_born_matrix.rst       | 26 ++++---
 doc/src/compute_centro_atom.rst       | 29 ++++----
 doc/src/compute_chunk_atom.rst        | 97 ++++++++++++++-------------
 doc/src/compute_chunk_spread_atom.rst | 10 +--
 doc/src/compute_cluster_atom.rst      |  2 +-
 doc/src/compute_cna_atom.rst          | 22 +++---
 doc/src/compute_cnp_atom.rst          | 28 ++++----
 doc/src/compute_com.rst               |  8 +--
 doc/src/compute_stress_atom.rst       |  2 +-
 doc/src/dihedral_style.rst            |  2 +-
 28 files changed, 228 insertions(+), 210 deletions(-)

diff --git a/doc/src/angle_style.rst b/doc/src/angle_style.rst
index e745524add..5be7bc1a9a 100644
--- a/doc/src/angle_style.rst
+++ b/doc/src/angle_style.rst
@@ -10,7 +10,7 @@ Syntax
 
    angle_style style
 
-* style = *none* or *hybrid* or *charmm* or *class2* or *cosine* or         *cosine/squared* or *harmonic*
+* style = *none* or *zero* or *hybrid* or *amoeba* or *charmm* or *class2* or *class2/p6* or *cosine* or *cosine/buck6d* or *cosine/delta* or *cosine/periodic* or *cosine/shift* or *cosine/shift/exp* or *cosine/squared* or *cross* or *dipole* or *fourier* or *fourier/simple* or *gaussian* or *harmonic* or *mm3* or *quartic* or *spica* or *table*
 
 Examples
 """"""""
diff --git a/doc/src/balance.rst b/doc/src/balance.rst
index 1d24e467d8..4873fc35c9 100644
--- a/doc/src/balance.rst
+++ b/doc/src/balance.rst
@@ -6,7 +6,7 @@ balance command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    balance thresh style args ... keyword args ...
 
diff --git a/doc/src/bond_style.rst b/doc/src/bond_style.rst
index 95ba1572c1..1573a6847b 100644
--- a/doc/src/bond_style.rst
+++ b/doc/src/bond_style.rst
@@ -10,7 +10,7 @@ Syntax
 
    bond_style style args
 
-* style = *none* or *hybrid* or *class2* or *fene* or *fene/expand* or         *harmonic* or *morse* or *nonlinear* or *quartic*
+* style = *none* or *zero* or *hybrid* or *bpm/rotational* or *bpm/spring* or *class2* or *fene* or *fene/expand* or *fene/nm* or *gaussian* or *gromos* or *harmonic* or *harmonic/shift* or *harmonic/shift/cut* or *morse* or *nonlinear* or *oxdna/fene* or *oxdena2/fene* or *oxrna2/fene* or *quartic* or *special* or *table*
 
 * args = none for any style except *hybrid*
 
diff --git a/doc/src/boundary.rst b/doc/src/boundary.rst
index d6458e7c39..3af0e2fa43 100644
--- a/doc/src/boundary.rst
+++ b/doc/src/boundary.rst
@@ -6,7 +6,7 @@ boundary command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    boundary x y z
 
diff --git a/doc/src/box.rst b/doc/src/box.rst
index b9c586b6f7..096a171249 100644
--- a/doc/src/box.rst
+++ b/doc/src/box.rst
@@ -6,7 +6,7 @@ box command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    box keyword value ...
 
diff --git a/doc/src/clear.rst b/doc/src/clear.rst
index e9664a6112..a8d224a5c9 100644
--- a/doc/src/clear.rst
+++ b/doc/src/clear.rst
@@ -6,18 +6,18 @@ clear command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    clear
 
 Examples
 """"""""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
-   (commands for 1st simulation)
+   # (commands for 1st simulation)
    clear
-   (commands for 2nd simulation)
+   # (commands for 2nd simulation)
 
 Description
 """""""""""
diff --git a/doc/src/comm_modify.rst b/doc/src/comm_modify.rst
index 914509b14d..bf0c1a5075 100644
--- a/doc/src/comm_modify.rst
+++ b/doc/src/comm_modify.rst
@@ -10,7 +10,7 @@ Syntax
 
    comm_modify keyword value ...
 
-* zero or more keyword/value pairs may be appended
+* one or more keyword/value pairs may be appended
 * keyword = *mode* or *cutoff* or *cutoff/multi* or *multi/reduce* or *group* or *vel*
 
   .. parsed-literal::
diff --git a/doc/src/compute.rst b/doc/src/compute.rst
index 508c440e78..e910598c7a 100644
--- a/doc/src/compute.rst
+++ b/doc/src/compute.rst
@@ -6,7 +6,7 @@ compute command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID style args
 
@@ -198,10 +198,10 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`dipole <compute_dipole>` - dipole vector and total dipole
 * :doc:`dipole/chunk <compute_dipole_chunk>` - dipole vector and total dipole for each chunk
 * :doc:`displace/atom <compute_displace_atom>` - displacement of each atom
-* :doc:`dpd <compute_dpd>` -
-* :doc:`dpd/atom <compute_dpd_atom>` -
+* :doc:`dpd <compute_dpd>` - total values of internal conductive energy, internal mechanical energy, chemical energy, and harmonic average of internal temperature
+* :doc:`dpd/atom <compute_dpd_atom>` - per-particle values of internal conductive energy, internal mechanical energy, chemical energy, and internal temperature
 * :doc:`edpd/temp/atom <compute_edpd_temp_atom>` - per-atom temperature for each eDPD particle in a group
-* :doc:`efield/atom <compute_efield_atom>` -
+* :doc:`efield/atom <compute_efield_atom>` - electric field at each atom
 * :doc:`entropy/atom <compute_entropy_atom>` - pair entropy fingerprint of each atom
 * :doc:`erotate/asphere <compute_erotate_asphere>` - rotational energy of aspherical particles
 * :doc:`erotate/rigid <compute_erotate_rigid>` - rotational energy of rigid bodies
@@ -261,25 +261,25 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`rigid/local <compute_rigid_local>` - extract rigid body attributes
 * :doc:`saed <compute_saed>` - electron diffraction intensity on a mesh of reciprocal lattice nodes
 * :doc:`slice <compute_slice>` - extract values from global vector or array
-* :doc:`smd/contact/radius <compute_smd_contact_radius>` -
+* :doc:`smd/contact/radius <compute_smd_contact_radius>` - contact radius for Smooth Mach Dynamics
 * :doc:`smd/damage <compute_smd_damage>` - damage status of SPH particles in Smooth Mach Dynamics
-* :doc:`smd/hourglass/error <compute_smd_hourglass_error>` -
+* :doc:`smd/hourglass/error <compute_smd_hourglass_error>` - error associated with approximated relative separation in Smooth Mach Dynamics
 * :doc:`smd/internal/energy <compute_smd_internal_energy>` - per-particle enthalpy in Smooth Mach Dynamics
 * :doc:`smd/plastic/strain <compute_smd_plastic_strain>` - equivalent plastic strain per particle in Smooth Mach Dynamics
 * :doc:`smd/plastic/strain/rate <compute_smd_plastic_strain_rate>` - time rate of the equivalent plastic strain in Smooth Mach Dynamics
 * :doc:`smd/rho <compute_smd_rho>` - per-particle mass density in Smooth Mach Dynamics
 * :doc:`smd/tlsph/defgrad <compute_smd_tlsph_defgrad>` - deformation gradient in Smooth Mach Dynamics
 * :doc:`smd/tlsph/dt <compute_smd_tlsph_dt>` - CFL-stable time increment per particle in Smooth Mach Dynamics
-* :doc:`smd/tlsph/num/neighs <compute_smd_tlsph_num_neighs>` -
-* :doc:`smd/tlsph/shape <compute_smd_tlsph_shape>` -
-* :doc:`smd/tlsph/strain <compute_smd_tlsph_strain>` -
-* :doc:`smd/tlsph/strain/rate <compute_smd_tlsph_strain_rate>` -
+* :doc:`smd/tlsph/num/neighs <compute_smd_tlsph_num_neighs>` - number of particles inside the smoothing kernel radius for Smooth Mach Dynamics
+* :doc:`smd/tlsph/shape <compute_smd_tlsph_shape>` - current shape of the volume of a particle for Smooth Mach Dynamics
+* :doc:`smd/tlsph/strain <compute_smd_tlsph_strain>` - Green--Lagrange strain tensor for Smooth Mach Dynamics
+* :doc:`smd/tlsph/strain/rate <compute_smd_tlsph_strain_rate>` - rate of strain for Smooth Mach Dynamics
 * :doc:`smd/tlsph/stress <compute_smd_tlsph_stress>` - per-particle Cauchy stress tensor for SPH particles
-* :doc:`smd/triangle/vertices <compute_smd_triangle_vertices>` -
+* :doc:`smd/triangle/vertices <compute_smd_triangle_vertices>` - coordinates of vertices corresponding to the triangle elements of a mesh for Smooth Mach Dynamics
 * :doc:`smd/ulsph/effm <compute_smd_ulsph_effm>` - per-particle effective shear modulus
-* :doc:`smd/ulsph/num/neighs <compute_smd_ulsph_num_neighs>` -
-* :doc:`smd/ulsph/strain <compute_smd_ulsph_strain>` -
-* :doc:`smd/ulsph/strain/rate <compute_smd_ulsph_strain_rate>` -
+* :doc:`smd/ulsph/num/neighs <compute_smd_ulsph_num_neighs>` - number of neighbor particles inside the smoothing kernel radius for Smooth Mach Dynamics
+* :doc:`smd/ulsph/strain <compute_smd_ulsph_strain>` - logarithmic strain tensor for Smooth Mach Dynamics
+* :doc:`smd/ulsph/strain/rate <compute_smd_ulsph_strain_rate>` - logarithmic strain rate for Smooth Mach Dynamics
 * :doc:`smd/ulsph/stress <compute_smd_ulsph_stress>` - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics
 * :doc:`smd/vol <compute_smd_vol>` - per-particle volumes and their sum in Smooth Mach Dynamics
 * :doc:`snap <compute_sna_atom>` - gradients of SNAP energy and forces w.r.t. linear coefficients and related quantities for fitting SNAP potentials
diff --git a/doc/src/compute_ackland_atom.rst b/doc/src/compute_ackland_atom.rst
index 0dc6630980..33644b6d7e 100644
--- a/doc/src/compute_ackland_atom.rst
+++ b/doc/src/compute_ackland_atom.rst
@@ -6,7 +6,7 @@ compute ackland/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ackland/atom keyword/value
 
@@ -17,7 +17,7 @@ Syntax
 
   .. parsed-literal::
 
-       *legacy* yes/no = use (\ *yes*\ ) or do not use (\ *no*\ ) legacy ackland algorithm implementation
+       *legacy* args = *yes* or *no* = use (\ *yes*\ ) or do not use (\ *no*\ ) legacy Ackland algorithm implementation
 
 Examples
 """"""""
diff --git a/doc/src/compute_adf.rst b/doc/src/compute_adf.rst
index 31351a547c..6adc6cabf0 100644
--- a/doc/src/compute_adf.rst
+++ b/doc/src/compute_adf.rst
@@ -6,7 +6,7 @@ compute adf command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID adf Nbin itype1 jtype1 ktype1 Rjinner1 Rjouter1 Rkinner1 Rkouter1 ...
 
@@ -16,10 +16,10 @@ Syntax
 * itypeN = central atom type for Nth ADF histogram (see asterisk form below)
 * jtypeN = J atom type for Nth ADF histogram (see asterisk form below)
 * ktypeN = K atom type for Nth ADF histogram (see asterisk form below)
-* RjinnerN =  inner radius of J atom shell for Nth ADF histogram (distance units)
-* RjouterN =  outer radius of J atom shell for Nth ADF histogram (distance units)
+* RjinnerN = inner radius of J atom shell for Nth ADF histogram (distance units)
+* RjouterN = outer radius of J atom shell for Nth ADF histogram (distance units)
 * RkinnerN = inner radius of K atom shell for Nth ADF histogram (distance units)
-* RkouterN =  outer radius of K atom shell for Nth ADF histogram (distance units)
+* RkouterN = outer radius of K atom shell for Nth ADF histogram (distance units)
 * zero or one keyword/value pairs may be appended
 * keyword = *ordinate*
 
@@ -177,8 +177,8 @@ Output info
 """""""""""
 
 This compute calculates a global array with the number of rows =
-*Nbins*, and the number of columns = 1 + 2\*Ntriples, where Ntriples is the
-number of I,J,K triples specified.  The first column has the bin
+*Nbins* and the number of columns = :math:`1 + 2 \times` *Ntriples*, where *Ntriples*
+is the number of I,J,K triples specified.  The first column has the bin
 coordinate (angle-related ordinate at midpoint of bin). Each subsequent column has
 the two ADF values for a specific set of (\ *itypeN*,\ *jtypeN*,\ *ktypeN*\ )
 interactions, as described above.  These values can be used
@@ -192,10 +192,10 @@ The first column of array values is the angle-related ordinate, either
 the angle in degrees or radians, or the cosine of the angle.  Each
 subsequent pair of columns gives the first and second kinds of ADF
 for a specific set of (\ *itypeN*,\ *jtypeN*,\ *ktypeN*\ ). The values
-in the first ADF column are normalized numbers >= 0.0,
+in the first ADF column are normalized numbers :math:`\ge 0.0`,
 whose integral w.r.t. the ordinate is 1,
 i.e. the first ADF is a normalized probability distribution.
-The values in the second ADF column are also numbers >= 0.0.
+The values in the second ADF column are also numbers :math:`\ge 0.0`.
 They are the cumulative density distribution of angles per atom.
 By definition, this ADF is monotonically increasing from zero to
 a maximum value equal to the average total number of
diff --git a/doc/src/compute_angle.rst b/doc/src/compute_angle.rst
index b4a7d9a060..ee08af24d8 100644
--- a/doc/src/compute_angle.rst
+++ b/doc/src/compute_angle.rst
@@ -6,7 +6,7 @@ compute angle command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID angle
 
@@ -35,12 +35,12 @@ the hybrid sub-styles.
 Output info
 """""""""""
 
-This compute calculates a global vector of length N where N is the number of
-sub_styles defined by the :doc:`angle_style hybrid <angle_style>` command,
-which can be accessed by indices 1-N.  These values can be used by any command
-that uses global scalar or vector values from a compute as input.  See the
-:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+This compute calculates a global vector of length *N*, where *N* is the number
+of sub_styles defined by the :doc:`angle_style hybrid <angle_style>` command,
+which can be accessed by indices 1 through *N*.  These values can be used by
+any command that uses global scalar or vector values from a compute as input.
+See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
+output options.
 
 The vector values are "extensive" and will be in energy
 :doc:`units <units>`.
diff --git a/doc/src/compute_angle_local.rst b/doc/src/compute_angle_local.rst
index 688bfbeecb..126dd309af 100644
--- a/doc/src/compute_angle_local.rst
+++ b/doc/src/compute_angle_local.rst
@@ -6,7 +6,7 @@ compute angle/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID angle/local value1 value2 ... keyword args ...
 
@@ -47,7 +47,7 @@ interactions.  The number of datums generated, aggregated across all
 processors, equals the number of angles in the system, modified by the
 group parameter as explained below.
 
-The value *theta* is the angle for the 3 atoms in the interaction.
+The value *theta* is the angle for the three atoms in the interaction.
 
 The value *eng* is the interaction energy for the angle.
 
@@ -65,8 +65,8 @@ Note that the value of theta for each angle which stored in the
 internal variable is in radians, not degrees.
 
 As an example, these commands can be added to the bench/in.rhodo
-script to compute the cosine and cosine\^2 of every angle in the system
-and output the statistics in various ways:
+script to compute the cosine and cosine-squared of every angle in the
+system and output the statistics in various ways:
 
 .. code-block:: LAMMPS
 
@@ -83,19 +83,20 @@ and output the statistics in various ways:
 
    fix 10 all ave/histo 10 10 100 -1 1 20 c_2[3] mode vector file tmp.histo
 
-The :doc:`dump local <dump>` command will output the energy, angle,
-cosine(angle), cosine\^2(angle) for every angle in the system.  The
-:doc:`thermo_style <thermo_style>` command will print the average of
-those quantities via the :doc:`compute reduce <compute_reduce>` command
-with thermo output.  And the :doc:`fix ave/histo <fix_ave_histo>`
-command will histogram the cosine(angle) values and write them to a
+The :doc:`dump local <dump>` command will output the potential energy
+(:math:`\phi`), the angle (:math:`\theta`), :math:`\cos(\theta`), and
+:math:`\cos^2(\theta)` for every angle :math:`\theta` in the system.
+The :doc:`thermo_style <thermo_style>` command will print the
+average of those quantities via the :doc:`compute reduce <compute_reduce>`
+command with thermo output.  And the :doc:`fix ave/histo <fix_ave_histo>`
+command will histogram the :math:`\cos(\theta)` values and write them to a
 file.
 
 ----------
 
 The local data stored by this command is generated by looping over all
 the atoms owned on a processor and their angles.  An angle will only
-be included if all 3 atoms in the angle are in the specified compute
+be included if all three atoms in the angle are in the specified compute
 group.  Any angles that have been broken (see the
 :doc:`angle_style <angle_style>` command) by setting their angle type to
 0 are not included.  Angles that have been turned off (see the :doc:`fix shake <fix_shake>` or :doc:`delete_bonds <delete_bonds>` commands) by
diff --git a/doc/src/compute_angmom_chunk.rst b/doc/src/compute_angmom_chunk.rst
index 10678c4e47..2e98742772 100644
--- a/doc/src/compute_angmom_chunk.rst
+++ b/doc/src/compute_angmom_chunk.rst
@@ -6,7 +6,7 @@ compute angmom/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID angmom/chunk chunkID
 
@@ -72,13 +72,13 @@ Output info
 """""""""""
 
 This compute calculates a global array where the number of rows = the
-number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns =
-3 for the 3 xyz components of the angular momentum for each chunk.
+number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns = 3 for the three
+(*x*, *y*, *z*) components of the angular momentum for each chunk.
 These values can be accessed by any command that uses global array
 values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The array values are "intensive".  The array values will be in
+The array values are "intensive."  The array values will be in
 mass-velocity-distance :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_ave_sphere_atom.rst b/doc/src/compute_ave_sphere_atom.rst
index 48dbf377cb..e5ed7e1437 100644
--- a/doc/src/compute_ave_sphere_atom.rst
+++ b/doc/src/compute_ave_sphere_atom.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *ave/sphere/atom/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ave/sphere/atom keyword values ...
 
@@ -37,13 +37,13 @@ Description
 
 Define a computation that calculates the local mass density and
 temperature for each atom based on its neighbors inside a spherical
-cutoff.  If an atom has M neighbors, then its local mass density is
-calculated as the sum of its mass and its M neighbor masses, divided
+cutoff.  If an atom has :math:`M` neighbors, then its local mass density is
+calculated as the sum of its mass and its :math:`M` neighbor masses, divided
 by the volume of the cutoff sphere (or circle in 2d).  The local
 temperature of the atom is calculated as the temperature of the
-collection of M+1 atoms, after subtracting the center-of-mass velocity
-of the M+1 atoms from each of the M+1 atom's velocities.  This is
-effectively the thermal velocity of the neighborhood of the central
+collection of :math:`M+1` atoms, after subtracting the center-of-mass velocity
+of the :math:`M+1` atoms from each of the :math:`M+1` atom's velocities.  This
+is effectively the thermal velocity of the neighborhood of the central
 atom, similar to :doc:`compute temp/com <compute_temp_com>`.
 
 The optional keyword *cutoff* defines the distance cutoff used when
diff --git a/doc/src/compute_basal_atom.rst b/doc/src/compute_basal_atom.rst
index 3a74379acb..b6391eb5b5 100644
--- a/doc/src/compute_basal_atom.rst
+++ b/doc/src/compute_basal_atom.rst
@@ -6,7 +6,7 @@ compute basal/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID basal/atom
 
@@ -47,12 +47,12 @@ in examples/PACKAGES/basal.
 Output info
 """""""""""
 
-This compute calculates a per-atom array with 3 columns, which can be
-accessed by indices 1-3 by any command that uses per-atom values from
+This compute calculates a per-atom array with three columns, which can be
+accessed by indices 1--3 by any command that uses per-atom values from
 a compute as input.  See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
-The per-atom vector values are unitless since the 3 columns represent
+The per-atom vector values are unitless since the three columns represent
 components of a unit vector.
 
 Restrictions
diff --git a/doc/src/compute_body_local.rst b/doc/src/compute_body_local.rst
index 662838b08f..95c8b14330 100644
--- a/doc/src/compute_body_local.rst
+++ b/doc/src/compute_body_local.rst
@@ -6,7 +6,7 @@ compute body/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID body/local input1 input2 ...
 
@@ -33,7 +33,7 @@ Description
 """""""""""
 
 Define a computation that calculates properties of individual body
-sub-particles.  The number of datums generated, aggregated across all
+sub-particles.  The number of data generated, aggregated across all
 processors, equals the number of body sub-particles plus the number of
 non-body particles in the system, modified by the group parameter as
 explained below.  See the :doc:`Howto body <Howto_body>` page for
@@ -41,8 +41,8 @@ more details on using body particles.
 
 The local data stored by this command is generated by looping over all
 the atoms.  An atom will only be included if it is in the group.  If
-the atom is a body particle, then its N sub-particles will be looped
-over, and it will contribute N datums to the count of datums.  If it
+the atom is a body particle, then its :math:`N` sub-particles will be looped
+over, and it will contribute :math:`N` data to the count of data.  If it
 is not a body particle, it will contribute 1 datum.
 
 For both body particles and non-body particles, the *id* keyword
@@ -64,8 +64,8 @@ by the :doc:`atom_style body <atom_style>`, determines how many fields
 exist and what they are.  See the :doc:`Howto_body <Howto_body>` doc
 page for details of the different styles.
 
-Here is an example of how to output body information using the :doc:`dump local <dump>` command with this compute.  If fields 1,2,3 for the
-body sub-particles are x,y,z coordinates, then the dump file will be
+Here is an example of how to output body information using the :doc:`dump local <dump>` command with this compute.  If fields 1, 2, and 3 for the
+body sub-particles are (*x*, *y*, *z*) coordinates, then the dump file will be
 formatted similar to the output of a :doc:`dump atom or custom <dump>`
 command.
 
@@ -79,7 +79,7 @@ Output info
 
 This compute calculates a local vector or local array depending on the
 number of keywords.  The length of the vector or number of rows in the
-array is the number of datums as described above.  If a single keyword
+array is the number of data as described above.  If a single keyword
 is specified, a local vector is produced.  If two or more keywords are
 specified, a local array is produced where the number of columns = the
 number of keywords.  The vector or array can be accessed by any
diff --git a/doc/src/compute_bond.rst b/doc/src/compute_bond.rst
index ddca97420d..82caef8e93 100644
--- a/doc/src/compute_bond.rst
+++ b/doc/src/compute_bond.rst
@@ -6,7 +6,7 @@ compute bond command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID bond
 
@@ -35,10 +35,13 @@ or more of the hybrid sub-styles.
 Output info
 """""""""""
 
-This compute calculates a global vector of length N where N is the
-number of sub_styles defined by the :doc:`bond_style hybrid <bond_style>` command, which can be accessed by indices 1-N.
+This compute calculates a global vector of length :math:`N`, where :math:`N`
+is the number of sub_styles defined by the
+:doc:`bond_style hybrid <bond_style>` command,
+which can be accessed by indices 1 through :math:`N`.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The vector values are "extensive" and will be in energy
diff --git a/doc/src/compute_bond_local.rst b/doc/src/compute_bond_local.rst
index 24b0943484..468fcc710d 100644
--- a/doc/src/compute_bond_local.rst
+++ b/doc/src/compute_bond_local.rst
@@ -6,7 +6,7 @@ compute bond/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID bond/local value1 value2 ... keyword args ...
 
@@ -35,8 +35,8 @@ Syntax
 
 .. parsed-literal::
 
-     *set* args = dist name
-       dist = only currently allowed arg
+     *set* args = *dist* name
+       *dist* = only currently allowed arg
        name = name of variable to set with distance (dist)
 
 Examples
@@ -49,7 +49,7 @@ Examples
 
    compute 1 all bond/local dist fx fy fz
 
-   compute 1 all angle/local dist v_distsq set dist d
+   compute 1 all bond/local dist v_distsq set dist d
 
 Description
 """""""""""
@@ -82,32 +82,34 @@ relative to the center of mass (COM) velocity of the 2 atoms in the
 bond.
 
 The value *engvib* is the vibrational kinetic energy of the two atoms
-in the bond, which is simply 1/2 m1 v1\^2 + 1/2 m2 v2\^2, where v1 and
-v2 are the magnitude of the velocity of the 2 atoms along the bond
-direction, after the COM velocity has been subtracted from each.
-
-The value *engrot* is the rotational kinetic energy of the two atoms
-in the bond, which is simply 1/2 m1 v1\^2 + 1/2 m2 v2\^2, where v1 and
-v2 are the magnitude of the velocity of the 2 atoms perpendicular to
-the bond direction, after the COM velocity has been subtracted from
+in the bond, which is simply :math:`\frac12 m_1 v_1^2 + \frac12 m_2 v_2^2,`
+where :math:`v_1` and :math:`v_2` are the magnitude of the velocity of the two
+atoms along the bond direction, after the COM velocity has been subtracted from
 each.
 
-The value *engtrans* is the translational kinetic energy associated
-with the motion of the COM of the system itself, namely 1/2 (m1+m2)
-Vcm\^2 where Vcm = magnitude of the velocity of the COM.
+The value *engrot* is the rotational kinetic energy of the two atoms
+in the bond, which is simply :math:`\frac12 m_1 v_1^2 + \frac12 m_2 v_2^2,`
+where :math:`v_1` and :math:`v_2` are the magnitude of the velocity of the two
+atoms perpendicular to the bond direction, after the COM velocity has been
+subtracted from each.
 
-Note that these 3 kinetic energy terms are simply a partitioning of
-the summed kinetic energy of the 2 atoms themselves.  I.e. total KE =
-1/2 m1 v1\^2 + 1/2 m2 v2\^2 = engvib + engrot + engtrans, where v1,v2
-are the magnitude of the velocities of the 2 atoms, without any
-adjustment for the COM velocity.
+The value *engtrans* is the translational kinetic energy associated
+with the motion of the COM of the system itself, namely :math:`\frac12(m_1+m_2)
+V_{\mathrm{cm}}^2`, where `Vcm` = magnitude of the velocity of the COM.
+
+Note that these three kinetic energy terms are simply a partitioning of
+the summed kinetic energy of the two atoms themselves.  That is, the total
+kinetic energy is
+:math:`\frac12 m_1 v_1^2 + \frac12 m_2 v_2^2` = engvib + engrot + engtrans,
+where :math:`v_1` and :math:`v_2` are the magnitude of the velocities of the
+two atoms, without any adjustment for the COM velocity.
 
 The value *omega* is the magnitude of the angular velocity of the
 two atoms around their COM position.
 
 The value *velvib* is the magnitude of the relative velocity of the
 two atoms in the bond towards each other.  A negative value means the
-2 atoms are moving toward each other; a positive value means they are
+two atoms are moving toward each other; a positive value means they are
 moving apart.
 
 The value *v_name* can be used together with the *set* keyword to
@@ -121,7 +123,7 @@ directly.  The *set* keyword is used to identify the name of this
 other variable associated with theta.
 
 As an example, these commands can be added to the bench/in.rhodo
-script to compute the distance\^2 of every bond in the system and
+script to compute the length\^2 of every bond in the system and
 output the statistics in various ways:
 
 .. code-block:: LAMMPS
@@ -138,12 +140,12 @@ output the statistics in various ways:
 
    fix 10 all ave/histo 10 10 100 0 6 20 c_2[3] mode vector file tmp.histo
 
-The :doc:`dump local <dump>` command will output the energy, distance,
-distance\^2 for every bond in the system.  The
+The :doc:`dump local <dump>` command will output the energy, length,
+and length\^2 for every bond in the system.  The
 :doc:`thermo_style <thermo_style>` command will print the average of
 those quantities via the :doc:`compute reduce <compute_reduce>` command
-with thermo output.  And the :doc:`fix ave/histo <fix_ave_histo>`
-command will histogram the distance\^2 values and write them to a file.
+with thermo output, and the :doc:`fix ave/histo <fix_ave_histo>`
+command will histogram the length\^2 values and write them to a file.
 
 ----------
 
diff --git a/doc/src/compute_born_matrix.rst b/doc/src/compute_born_matrix.rst
index 423df9961d..920ae46532 100644
--- a/doc/src/compute_born_matrix.rst
+++ b/doc/src/compute_born_matrix.rst
@@ -6,20 +6,26 @@ compute born/matrix command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID born/matrix keyword value ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * born/matrix = style name of this compute command
-* zero or more keyword/value pairs may be appended
+* zero or more keywords or keyword/value pairs may be appended
 
   .. parsed-literal::
 
-     keyword = *numdiff*
+     keyword = *numdiff* or *pair* or *bond* or *angle* or *dihedral* or *improper*
        *numdiff* values = delta virial-ID
          delta = magnitude of strain (dimensionless)
          virial-ID = ID of pressure compute for virial (string)
+         (*numdiff* cannot be used with any other keyword)
+       *pair* = compute pair-wise contributions
+       *bond* = compute bonding contributions
+       *angle* = compute angle contributions
+       *dihedral* = compute dihedral contributions
+       *improper* = compute improper contributions
 
 Examples
 """"""""
@@ -36,8 +42,8 @@ Description
 .. versionadded:: 4May2022
 
 Define a compute that calculates
-:math:`\frac{\partial{}^2U}{\partial\varepsilon_{i}\partial\varepsilon_{j}}` the
-second derivatives of the potential energy :math:`U` w.r.t. strain
+:math:`\frac{\partial{}^2U}{\partial\varepsilon_{i}\partial\varepsilon_{j}},` the
+second derivatives of the potential energy :math:`U` with respect to the strain
 tensor :math:`\varepsilon` elements. These values are related to:
 
 .. math::
@@ -69,14 +75,14 @@ whose 21 independent elements are output in this order:
 
 .. math::
 
-    \begin{matrix}
+    \begin{bmatrix}
        C_{1}  & C_{7}   & C_{8}  & C_{9}  & C_{10} & C_{11} \\
        C_{7}  & C_{2}   & C_{12} & C_{13} & C_{14} & C_{15} \\
        \vdots & C_{12}  & C_{3}  & C_{16} & C_{17} & C_{18} \\
        \vdots & C_{13}  & C_{16} & C_{4}  & C_{19} & C_{20} \\
        \vdots & \vdots  & \vdots & C_{19} & C_{5}  & C_{21} \\
        \vdots & \vdots  & \vdots & \vdots & C_{21} & C_{6}
-    \end{matrix}
+    \end{bmatrix}
 
 in this matrix the indices of :math:`C_{k}` value are the corresponding element
 :math:`k` in the global vector output by this compute. Each term comes from the sum
@@ -169,14 +175,14 @@ requiring that it use the virial keyword e.g.
 **Output info:**
 
 This compute calculates a global vector with 21 values that are
-the second derivatives of the potential energy w.r.t. strain.
+the second derivatives of the potential energy with respect to strain.
 The values are in energy units.
 The values are ordered as explained above. These values can be used
 by any command that uses global values from a compute as input. See
 the :doc:`Howto output <Howto_output>` doc page for an overview of
 LAMMPS output options.
 
-The array values calculated by this compute are all "extensive".
+The array values calculated by this compute are all "extensive."
 
 Restrictions
 """"""""""""
@@ -188,7 +194,7 @@ the :doc:`Build package <Build_package>` page for more info.
 
 The Born term can be decomposed as a product of two terms. The first one is a
 general term which depends on the configuration. The second one is specific to
-every interaction composing your force field (non-bonded, bonds, angle...).
+every interaction composing your force field (non-bonded, bonds, angle, ...).
 Currently not all LAMMPS interaction styles implement the *born_matrix* method
 giving first and second order derivatives and LAMMPS will exit with an error if
 this compute is used with such interactions unless the *numdiff* option is
diff --git a/doc/src/compute_centro_atom.rst b/doc/src/compute_centro_atom.rst
index 3d32b75459..eab8793466 100644
--- a/doc/src/compute_centro_atom.rst
+++ b/doc/src/compute_centro_atom.rst
@@ -6,17 +6,17 @@ compute centro/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID centro/atom lattice keyword value ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
-  centro/atom = style name of this compute command
-  lattice = *fcc* or *bcc* or N = # of neighbors per atom to include
+* centro/atom = style name of this compute command
+* lattice = *fcc* or *bcc* or N = # of neighbors per atom to include
 * zero or more keyword/value pairs may be appended
 * keyword = *axes*
 
-.. parsed-literal::
+  .. parsed-literal::
 
      *axes* value = *no* or *yes*
        *no* = do not calculate 3 symmetry axes
@@ -83,12 +83,13 @@ atoms with smallest contributions to the centrosymmetry parameter,
 i.e. the two most symmetric pairs of atoms.  The third vector is
 normal to the first two by the right-hand rule.  All three vectors are
 normalized to unit length.  For FCC crystals, the first two vectors
-will lie along a <110> direction, while the third vector will lie
-along either a <100> or <111> direction.  For HCP crystals, the first
-two vectors will lie along <1000> directions, while the third vector
-will lie along <0001>.  This provides a simple way to measure local
-orientation in HCP structures.  In general, the *axes* keyword can be
-used to estimate the orientation of symmetry axes in the neighborhood
+will lie along a :math:`\langle110\rangle` direction, while the third vector
+will lie along either a :math:`\langle100\rangle` or :math:`\langle111\rangle`
+direction.  For HCP crystals, the first two vectors will lie along
+:math:`\langle1000\rangle` directions, while the third vector
+will lie along :math:`\langle0001\rangle`.  This provides a simple way to
+measure local orientation in HCP structures.  In general, the *axes* keyword
+can be used to estimate the orientation of symmetry axes in the neighborhood
 of any atom.
 
 Only atoms within the cutoff of the pairwise neighbor list are
@@ -96,7 +97,7 @@ considered as possible neighbors.  Atoms not in the compute group are
 included in the :math:`N` neighbors used in this calculation.
 
 The neighbor list needed to compute this quantity is constructed each
-time the calculation is performed (e.g. each time a snapshot of atoms
+time the calculation is performed (e.g., each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each with a
 *centro/atom* style.
@@ -111,11 +112,11 @@ options.
 
 If the *axes* keyword setting is *yes*, then a per-atom array is
 calculated. The first column is the centrosymmetry parameter.  The
-next three columns are the x, y, and z components of the first
+next three columns are the *x*, *y*, and *z* components of the first
 symmetry axis, followed by the second, and third symmetry axes in
-columns 5-7 and 8-10.
+columns 5--7 and 8--10.
 
-The centrosymmetry values are unitless values >= 0.0.  Their magnitude
+The centrosymmetry values are unitless values :math:`\ge 0.0`. Their magnitude
 depends on the lattice style due to the number of contributing neighbor
 pairs in the summation in the formula above.  And it depends on the
 local defects surrounding the central atom, as described above.  For
diff --git a/doc/src/compute_chunk_atom.rst b/doc/src/compute_chunk_atom.rst
index 9d36827c25..5a806aa6d5 100644
--- a/doc/src/compute_chunk_atom.rst
+++ b/doc/src/compute_chunk_atom.rst
@@ -6,7 +6,7 @@ compute chunk/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID chunk/atom style args keyword values ...
 
@@ -150,14 +150,14 @@ The *binning* styles perform a spatial binning of atoms, and assign an
 atom the chunk ID corresponding to the bin number it is in.  *Nchunk*
 is set to the number of bins, which can change if the simulation box
 size changes.  This also depends on the setting of the *units*
-keyword; e.g. for *reduced* units the number of chunks may not change
-even if the box size does.
+keyword (e.g., for *reduced* units the number of chunks may not change
+even if the box size does).
 
 The *bin/1d*, *bin/2d*, and *bin/3d* styles define bins as 1d layers
 (slabs), 2d pencils, or 3d boxes.  The *dim*, *origin*, and *delta*
 settings are specified 1, 2, or 3 times.  For 2d or 3d bins, there is
-no restriction on specifying dim = x before dim = y or z, or dim = y
-before dim = z.  Bins in a particular *dim* have a bin size in that
+no restriction on specifying dim = *x* before dim = *y* or *z*, or dim = *y*
+before dim = *z*.  Bins in a particular *dim* have a bin size in that
 dimension given by *delta*\ .  In each dimension, bins are defined
 relative to a specified *origin*, which may be the lower/upper edge of
 the simulation box (in that dimension), or its center point, or a
@@ -170,10 +170,11 @@ boxes aligned with the xyz coordinate axes.  For triclinic
 (non-orthogonal) simulation boxes, the bin faces are parallel to the
 tilted faces of the simulation box.  See the :doc:`Howto triclinic <Howto_triclinic>` page for a discussion of the
 geometry of triclinic boxes in LAMMPS.  As described there, a tilted
-simulation box has edge vectors a,b,c.  In that nomenclature, bins in
-the x dimension have faces with normals in the "b" cross "c"
-direction.  Bins in y have faces normal to the "a" cross "c"
-direction.  And bins in z have faces normal to the "a" cross "b"
+simulation box has edge vectors :math:`\vec a`, :math:`\vec b`, and
+:math:`\vec c`.  In that nomenclature, bins in
+the *x* dimension have faces with normals in the :math:`\vec b \times \vec c`
+direction, bins in *y* have faces normal to the :math:`\vec a \times \vec c`
+direction, and bins in *z* have faces normal to the :math:`\vec a \times \vec b`
 direction.  Note that in order to define the size and position of
 these bins in an unambiguous fashion, the *units* option must be set
 to *reduced* when using a triclinic simulation box, as noted below.
@@ -181,46 +182,46 @@ to *reduced* when using a triclinic simulation box, as noted below.
 The meaning of *origin* and *delta* for triclinic boxes is as follows.
 Consider a triclinic box with bins that are 1d layers or slabs in the
 x dimension.  No matter how the box is tilted, an *origin* of 0.0
-means start layers at the lower "b" cross "c" plane of the simulation
-box and an *origin* of 1.0 means to start layers at the upper "b"
-cross "c" face of the box.  A *delta* value of 0.1 in *reduced* units
-means there will be 10 layers from 0.0 to 1.0, regardless of the
-current size or shape of the simulation box.
+means start layers at the lower :math:`\vec b \times \vec c` plane of the
+simulation box and an *origin* of 1.0 means to start layers at the upper
+:math:`\vec b \times \vec c` face of the box.  A *delta* value of 0.1 in
+*reduced* units means there will be 10 layers from 0.0 to 1.0, regardless of
+the current size or shape of the simulation box.
 
 The *bin/sphere* style defines a set of spherical shell bins around
 the origin (\ *xorig*,\ *yorig*,\ *zorig*\ ), using *nsbin* bins with radii
 equally spaced between *srmin* and *srmax*\ .  This is effectively a 1d
 vector of bins.  For example, if *srmin* = 1.0 and *srmax* = 10.0 and
-*nsbin* = 9, then the first bin spans 1.0 < r < 2.0, and the last bin
-spans 9.0 < r 10.0.  The geometry of the bins is the same whether the
-simulation box is orthogonal or triclinic; i.e. the spherical shells
+*nsbin* = 9, then the first bin spans :math:`1.0 < r < 2.0`, and the last bin
+spans :math:`9.0 < r < 10.0`.  The geometry of the bins is the same whether the
+simulation box is orthogonal or triclinic (i.e., the spherical shells
 are not tilted or scaled differently in different dimensions to
-transform them into ellipsoidal shells.
+transform them into ellipsoidal shells).
 
 The *bin/cylinder* style defines bins for a cylinder oriented along
 the axis *dim* with the axis coordinates in the other two radial
-dimensions at (\ *c1*,\ *c2*\ ).  For dim = x, c1/c2 = y/z; for dim = y,
-c1/c2 = x/z; for dim = z, c1/c2 = x/y.  This is effectively a 2d array
-of bins.  The first dimension is along the cylinder axis, the second
-dimension is radially outward from the cylinder axis.  The bin size
-and positions along the cylinder axis are specified by the *origin*
-and *delta* values, the same as for the *bin/1d*, *bin/2d*, and
-*bin/3d* styles.  There are *ncbin* concentric circle bins in the
+dimensions at (\ *c1*,\ *c2*\ ).  For dim = *x*, :math:`c_1/c_2 = y/z`;
+for dim = *y*, :math:`c_1/c_2 = x/z`; for dim = *z*,
+:math:`c_1/c_2 = x/y`.  This is effectively a 2d array of bins.  The first
+dimension is along the cylinder axis, the second dimension is radially outward
+from the cylinder axis.  The bin size and positions along the cylinder axis are
+specified by the *origin* and *delta* values, the same as for the *bin/1d*,
+*bin/2d*, and *bin/3d* styles.  There are *ncbin* concentric circle bins in the
 radial direction from the cylinder axis with radii equally spaced
 between *crmin* and *crmax*\ .  For example, if *crmin* = 1.0 and
-*crmax* = 10.0 and *ncbin* = 9, then the first bin spans 1.0 < r <
-2.0, and the last bin spans 9.0 < r 10.0.  The geometry of the bins in
+*crmax* = 10.0 and *ncbin* = 9, then the first bin spans :math:`1.0 < r < 2.0`
+and the last bin spans :math:`9.0 < r < 10.0`.  The geometry of the bins in
 the radial dimensions is the same whether the simulation box is
-orthogonal or triclinic; i.e. the concentric circles are not tilted or
+orthogonal or triclinic (i.e., the concentric circles are not tilted or
 scaled differently in the two different dimensions to transform them
-into ellipses.
+into ellipses).
 
 The created bins (and hence the chunk IDs) are numbered consecutively
 from 1 to the number of bins = *Nchunk*\ .  For *bin2d* and *bin3d*, the
 numbering varies most rapidly in the first dimension (which could be
-x, y, or z), next rapidly in the second dimension, and most slowly in the
+*x*, *y*, or *z*), next rapidly in the second dimension, and most slowly in the
 third dimension.  For *bin/sphere*, the bin with smallest radii is chunk
-1 and the bni with largest radii is chunk Nchunk = *ncbin*\ .  For
+1 and the bin with largest radii is chunk Nchunk = *ncbin*\ .  For
 *bin/cylinder*, the numbering varies most rapidly in the dimension
 along the cylinder axis and most slowly in the radial direction.
 
@@ -236,8 +237,8 @@ assigned to the atom.
 ----------
 
 The *type* style uses the atom type as the chunk ID.  *Nchunk* is set
-to the number of atom types defined for the simulation, e.g. via the
-:doc:`create_box <create_box>` or :doc:`read_data <read_data>` commands.
+to the number of atom types defined for the simulation (e.g., via the
+:doc:`create_box <create_box>` or :doc:`read_data <read_data>` commands).
 
 ----------
 
@@ -264,8 +265,8 @@ on a quantity calculated and stored by a compute, fix, or variable.
 In each case, it must be a per-atom quantity.  In each case the
 referenced floating point values are converted to an integer chunk ID
 as follows.  The floating point value is truncated (rounded down) to
-an integer value.  If the integer value is <= 0, then a chunk ID of 0
-is assigned to the atom.  If the integer value is > 0, it becomes the
+an integer value.  If the integer value is :math:`\le 0`, then a chunk ID of 0
+is assigned to the atom.  If the integer value is :math:`> 0`, it becomes the
 chunk ID to the atom.  *Nchunk* is set to the largest chunk ID.  Note
 that this excludes atoms which are not in the specified group or
 optional region.
@@ -362,7 +363,7 @@ If *limit* is set to *Nc* = 0, then no limit is imposed on *Nchunk*,
 though the *compress* keyword can still be used to reduce *Nchunk*, as
 described below.
 
-If *Nc* > 0, then the effect of the *limit* keyword depends on whether
+If *Nc* :math:`>` 0, then the effect of the *limit* keyword depends on whether
 the *compress* keyword is also used with a setting of *yes*, and
 whether the *compress* keyword is specified before the *limit* keyword
 or after.
@@ -374,7 +375,7 @@ First, here is what occurs if *compress yes* is not set.  If *limit*
 is set to *Nc max*, then *Nchunk* is reset to the smaller of *Nchunk*
 and *Nc*\ .  If *limit* is set to *Nc exact*, then *Nchunk* is reset to
 *Nc*, whether the original *Nchunk* was larger or smaller than *Nc*\ .
-If *Nchunk* shrank due to the *limit* setting, then atom chunk IDs >
+If *Nchunk* shrank due to the *limit* setting, then atom chunk IDs :math:`>`
 *Nchunk* will be reset to 0 or *Nchunk*, depending on the setting of
 the *discard* keyword.  If *Nchunk* grew, there will simply be some
 chunks with no atoms assigned to them.
@@ -384,22 +385,22 @@ If *compress yes* is set, and the *compress* keyword comes before the
 described below, which resets *Nchunk*\ .  The *limit* keyword is then
 applied to the new *Nchunk* value, exactly as described in the
 preceding paragraph.  Note that in this case, all atoms will end up
-with chunk IDs <= *Nc*, but their original values (e.g. molecule ID or
-compute/fix/variable) may have been > *Nc*, because of the compression
-operation.
+with chunk IDs :math:`\le` *Nc*, but their original values (e.g., molecule ID
+or compute/fix/variable) may have been :math:`>` *Nc*, because of the
+compression operation.
 
 If *compress yes* is set, and the *compress* keyword comes after the
 *limit* keyword, then the *limit* value of *Nc* is applied first to
-the uncompressed value of *Nchunk*, but only if *Nc* < *Nchunk*
+the uncompressed value of *Nchunk*, but only if *Nc* :math:`<` *Nchunk*
 (whether *Nc max* or *Nc exact* is used).  This effectively means all
-atoms with chunk IDs > *Nc* have their chunk IDs reset to 0 or *Nc*,
+atoms with chunk IDs :math:`>` *Nc* have their chunk IDs reset to 0 or *Nc*,
 depending on the setting of the *discard* keyword.  The compression
 operation is then performed, which may shrink *Nchunk* further.  If
-the new *Nchunk* < *Nc* and *limit* = *Nc exact* is specified, then
+the new *Nchunk* :math:`<` *Nc* and *limit* = *Nc exact* is specified, then
 *Nchunk* is reset to *Nc*, which results in extra chunks with no atoms
 assigned to them.  Note that in this case, all atoms will end up with
-chunk IDs <= *Nc*, and their original values (e.g. molecule ID or
-compute/fix/variable value) will also have been <= *Nc*\ .
+chunk IDs :math:`\le` *Nc*, and their original values (e.g., molecule ID or
+compute/fix/variable value) will also have been :math:`\le` *Nc*\ .
 
 ----------
 
@@ -601,7 +602,7 @@ be used.  For non-orthogonal (triclinic) simulation boxes, only the
 *reduced* option may be used.
 
 A *box* value selects standard distance units as defined by the
-:doc:`units <units>` command, e.g. Angstroms for units = real or metal.
+:doc:`units <units>` command (e.g., Ångströms for units = *real* or *metal*).
 A *lattice* value means the distance units are in lattice spacings.
 The :doc:`lattice <lattice>` command must have been previously used to
 define the lattice spacing.  A *reduced* value means normalized
@@ -615,8 +616,8 @@ scaled by the lattice spacing or reduced value of the *x* dimension.
 
 Note that for the *bin/cylinder* style, the radii *crmin* and *crmax*
 are scaled by the lattice spacing or reduced value of the first
-dimension perpendicular to the cylinder axis.  E.g. y for an x-axis
-cylinder, x for a y-axis cylinder, and x for a z-axis cylinder.
+dimension perpendicular to the cylinder axis (e.g., *y* for an *x*-axis
+cylinder, *x* for a *y*-axis cylinder, and *x* for a *z*-axis cylinder).
 
 ----------
 
diff --git a/doc/src/compute_chunk_spread_atom.rst b/doc/src/compute_chunk_spread_atom.rst
index 1fd260ab2c..dc80ad9ea9 100644
--- a/doc/src/compute_chunk_spread_atom.rst
+++ b/doc/src/compute_chunk_spread_atom.rst
@@ -6,7 +6,7 @@ compute chunk/spread/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID chunk/spread/atom chunkID input1 input2 ...
 
@@ -18,10 +18,10 @@ Syntax
 
   .. parsed-literal::
 
-       c_ID = global vector calculated by a compute with ID
-       c_ID[I] = Ith column of global array calculated by a compute with ID, I can include wildcard (see below)
-       f_ID = global vector calculated by a fix with ID
-       f_ID[I] = Ith column of global array calculated by a fix with ID, I can include wildcard (see below)
+     c_ID = global vector calculated by a compute with ID
+     c_ID[I] = Ith column of global array calculated by a compute with ID, I can include wildcard (see below)
+     f_ID = global vector calculated by a fix with ID
+     f_ID[I] = Ith column of global array calculated by a fix with ID, I can include wildcard (see below)
 
 Examples
 """"""""
diff --git a/doc/src/compute_cluster_atom.rst b/doc/src/compute_cluster_atom.rst
index 32954480cc..2c20ffdd28 100644
--- a/doc/src/compute_cluster_atom.rst
+++ b/doc/src/compute_cluster_atom.rst
@@ -14,7 +14,7 @@ compute aggregate/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID cluster/atom cutoff
    compute ID group-ID fragment/atom keyword value ...
diff --git a/doc/src/compute_cna_atom.rst b/doc/src/compute_cna_atom.rst
index 756a9d932c..144a09d467 100644
--- a/doc/src/compute_cna_atom.rst
+++ b/doc/src/compute_cna_atom.rst
@@ -6,7 +6,7 @@ compute cna/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID cna/atom cutoff
 
@@ -44,20 +44,22 @@ performed on mono-component systems.
 
 The CNA calculation can be sensitive to the specified cutoff value.
 You should insure the appropriate nearest neighbors of an atom are
-found within the cutoff distance for the presumed crystal structure.
-E.g. 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest
-neighbors for perfect BCC crystals.  These formulas can be used to
+found within the cutoff distance for the presumed crystal structure
+(e.g., 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest
+neighbors for perfect BCC crystals).  These formulas can be used to
 obtain a good cutoff distance:
 
 .. math::
 
-  r_{c}^{fcc} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) \mathrm{a} \simeq 0.8536 \:\mathrm{a} \\
-  r_{c}^{bcc} = & \frac{1}{2}(\sqrt{2} + 1) \mathrm{a} \simeq 1.207 \:\mathrm{a} \\
-  r_{c}^{hcp} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) \mathrm{a}
+  r_{c}^{\mathrm{fcc}} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) a
+    \approx 0.8536 a \\
+  r_{c}^{\mathrm{bcc}} = & \frac{1}{2}(\sqrt{2} + 1) a
+    \approx 1.207 a \\
+  r_{c}^{\mathrm{hcp}} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) a
 
-where a is the lattice constant for the crystal structure concerned
-and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a
-for HCP crystals.
+where :math:`a` is the lattice constant for the crystal structure concerned
+and in the HCP case, :math:`x = (c/a) / 1.633`, where 1.633 is the ideal
+:math:`c/a` for HCP crystals.
 
 Also note that since the CNA calculation in LAMMPS uses the neighbors
 of an owned atom to find the nearest neighbors of a ghost atom, the
diff --git a/doc/src/compute_cnp_atom.rst b/doc/src/compute_cnp_atom.rst
index 59c45107b3..41fdb8324e 100644
--- a/doc/src/compute_cnp_atom.rst
+++ b/doc/src/compute_cnp_atom.rst
@@ -6,7 +6,7 @@ compute cnp/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID cnp/atom cutoff
 
@@ -28,7 +28,7 @@ Define a computation that calculates the Common Neighborhood
 Parameter (CNP) for each atom in the group.  In solid-state systems
 the CNP is a useful measure of the local crystal structure
 around an atom and can be used to characterize whether the
-atom is part of a perfect lattice, a local defect (e.g. a dislocation
+atom is part of a perfect lattice, a local defect (e.g., a dislocation
 or stacking fault), or at a surface.
 
 The value of the CNP parameter will be 0.0 for atoms not in the
@@ -40,7 +40,7 @@ This parameter is computed using the following formula from
 
 .. math::
 
-   Q_{i} = \frac{1}{n_i}\sum_{j = 1}^{n_i} \left | \sum_{k = 1}^{n_{ij}}  \vec{R}_{ik} + \vec{R}_{jk} \right | ^{2}
+   Q_{i} = \frac{1}{n_i}\sum_{j = 1}^{n_i} \left\lVert \sum_{k = 1}^{n_{ij}}  \vec{R}_{ik} + \vec{R}_{jk} \right\rVert^{2}
 
 where the index *j* goes over the :math:`n_i` nearest neighbors of atom
 *i*, and the index *k* goes over the :math:`n_{ij}` common nearest neighbors
@@ -58,13 +58,15 @@ obtain a good cutoff distance:
 
 .. math::
 
-  r_{c}^{fcc} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) \mathrm{a} \simeq 0.8536 \:\mathrm{a} \\
-  r_{c}^{bcc} = & \frac{1}{2}(\sqrt{2} + 1) \mathrm{a} \simeq 1.207 \:\mathrm{a} \\
-  r_{c}^{hcp} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) \mathrm{a}
+  r_{c}^{\mathrm{fcc}} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) a
+    \approx 0.8536 a \\
+  r_{c}^{\mathrm{bcc}} = & \frac{1}{2}(\sqrt{2} + 1) a
+    \approx 1.207 a \\
+  r_{c}^{\mathrm{hcp}} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) a
 
-where a is the lattice constant for the crystal structure concerned
-and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a
-for HCP crystals.
+where :math:`a` is the lattice constant for the crystal structure concerned
+and in the HCP case, :math:`x = (c/a) / 1.633`, where 1.633 is the ideal
+:math:`c/a` for HCP crystals.
 
 Also note that since the CNP calculation in LAMMPS uses the neighbors
 of an owned atom to find the nearest neighbors of a ghost atom, the
@@ -81,7 +83,7 @@ cutoff is the argument used with the compute cnp/atom command.  LAMMPS
 will issue a warning if this is not the case.
 
 The neighbor list needed to compute this quantity is constructed each
-time the calculation is performed (e.g. each time a snapshot of atoms
+time the calculation is performed (e.g., each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each with a
 *cnp/atom* style.
@@ -103,9 +105,9 @@ values:
    BCC lattice = 0.0
    HCP lattice = 4.4
 
-   FCC (111) surface ~ 13.0
-   FCC (100) surface ~ 26.5
-   FCC dislocation core ~ 11
+   FCC (111) surface = 13.0
+   FCC (100) surface = 26.5
+   FCC dislocation core = 11
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_com.rst b/doc/src/compute_com.rst
index 203eaaf687..cb5782efec 100644
--- a/doc/src/compute_com.rst
+++ b/doc/src/compute_com.rst
@@ -6,7 +6,7 @@ compute com command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID com
 
@@ -28,7 +28,7 @@ of atoms, including all effects due to atoms passing through periodic
 boundaries.
 
 A vector of three quantities is calculated by this compute, which
-are the x,y,z coordinates of the center of mass.
+are the :math:`(x,y,z)` coordinates of the center of mass.
 
 .. note::
 
@@ -44,11 +44,11 @@ Output info
 """""""""""
 
 This compute calculates a global vector of length 3, which can be
-accessed by indices 1-3 by any command that uses global vector values
+accessed by indices 1--3 by any command that uses global vector values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
-The vector values are "intensive".  The vector values will be in
+The vector values are "intensive."  The vector values will be in
 distance :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_stress_atom.rst b/doc/src/compute_stress_atom.rst
index 2c8be0c05a..08f7e3032e 100644
--- a/doc/src/compute_stress_atom.rst
+++ b/doc/src/compute_stress_atom.rst
@@ -10,7 +10,7 @@ compute centroid/stress/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID style temp-ID keyword ...
 
diff --git a/doc/src/dihedral_style.rst b/doc/src/dihedral_style.rst
index f037d95226..3fe88c0afe 100644
--- a/doc/src/dihedral_style.rst
+++ b/doc/src/dihedral_style.rst
@@ -10,7 +10,7 @@ Syntax
 
    dihedral_style style
 
-* style = *none* or *hybrid* or *charmm* or *class2* or *harmonic* or *helix* or         *multi/harmonic* or *opls*
+* style = *none* or *zero* or *hybrid* or *charmm* or *charmmfsw* or *class2* or *osine/shift/exp* or *fourier* or *harmonic* or *helix* or *multi/harmonic* or *nharmonic* or *opls* or *spherical* or *table* or *table/cut*
 
 Examples
 """"""""

From 3f9daa8608b1301c4402a37c5f1da344bd69fce3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 15 Aug 2022 21:48:01 -0400
Subject: [PATCH 260/443] whitespace fixes

---
 src/region_cone.cpp     | 2 +-
 src/region_cylinder.cpp | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/region_cone.cpp b/src/region_cone.cpp
index fa38db7776..84da1bae56 100644
--- a/src/region_cone.cpp
+++ b/src/region_cone.cpp
@@ -38,7 +38,7 @@ RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) :
   // check open face settings
 
   if (openflag)
-    for (int i=3; i<6; i++) 
+    for (int i=3; i<6; i++)
       if (open_faces[i]) error->all(FLERR,"Illegal region cone open face: {}", i+1);
 
   if (strcmp(arg[2],"x") != 0 && strcmp(arg[2],"y") != 0 && strcmp(arg[2],"z") != 0)
diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp
index 739c101428..0f7df1e3af 100644
--- a/src/region_cylinder.cpp
+++ b/src/region_cylinder.cpp
@@ -38,7 +38,7 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
   // check open face settings
 
   if (openflag)
-    for (int i=3; i<6; i++) 
+    for (int i=3; i<6; i++)
       if (open_faces[i]) error->all(FLERR,"Illegal region cylinder open face: {}", i+1);
 
   if (strcmp(arg[2],"x") != 0 && strcmp(arg[2],"y") != 0 && strcmp(arg[2],"z") != 0)

From 953f63bb8faae2ad0169586eb922fe74d4a0c825 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Mon, 15 Aug 2022 23:48:30 -0500
Subject: [PATCH 261/443] More math and code-block edits

---
 doc/src/compute.rst                     |  2 +-
 doc/src/compute_cluster_atom.rst        | 14 ++++----
 doc/src/compute_com.rst                 |  3 +-
 doc/src/compute_com_chunk.rst           | 13 ++++----
 doc/src/compute_contact_atom.rst        |  6 ++--
 doc/src/compute_coord_atom.rst          | 36 ++++++++++----------
 doc/src/compute_damage_atom.rst         |  4 +--
 doc/src/compute_dihedral.rst            | 12 ++++---
 doc/src/compute_dihedral_local.rst      | 43 ++++++++++++------------
 doc/src/compute_dilatation_atom.rst     | 19 ++++++-----
 doc/src/compute_dipole.rst              |  9 ++---
 doc/src/compute_dipole_chunk.rst        | 17 +++++-----
 doc/src/compute_displace_atom.rst       | 20 +++++------
 doc/src/compute_dpd.rst                 | 31 +++++++++--------
 doc/src/compute_dpd_atom.rst            | 27 ++++++++-------
 doc/src/compute_edpd_temp_atom.rst      |  2 +-
 doc/src/compute_efield_atom.rst         | 17 +++++++---
 doc/src/compute_entropy_atom.rst        | 40 +++++++++++-----------
 doc/src/compute_erotate_asphere.rst     | 12 +++----
 doc/src/compute_erotate_rigid.rst       | 23 +++++++------
 doc/src/compute_erotate_sphere.rst      |  9 ++---
 doc/src/compute_erotate_sphere_atom.rst | 10 +++---
 doc/src/compute_event_displace.rst      |  9 +++--
 doc/src/compute_fabric.rst              | 44 ++++++++++++++-----------
 doc/src/compute_fep.rst                 | 31 ++++++++---------
 doc/src/compute_fep_ta.rst              | 19 ++++++-----
 doc/src/compute_tally.rst               | 24 +++++++-------
 27 files changed, 262 insertions(+), 234 deletions(-)

diff --git a/doc/src/compute.rst b/doc/src/compute.rst
index e910598c7a..01f91835ec 100644
--- a/doc/src/compute.rst
+++ b/doc/src/compute.rst
@@ -213,7 +213,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`fep/ta <compute_fep_ta>` - compute free energies for a test area perturbation
 * :doc:`force/tally <compute_tally>` - force between two groups of atoms via the tally callback mechanism
 * :doc:`fragment/atom <compute_cluster_atom>` - fragment ID for each atom
-* :doc:`global/atom <compute_global_atom>` -
+* :doc:`global/atom <compute_global_atom>` - assign global values to each atom from arrays of global values
 * :doc:`group/group <compute_group_group>` - energy/force between two groups of atoms
 * :doc:`gyration <compute_gyration>` - radius of gyration of group of atoms
 * :doc:`gyration/chunk <compute_gyration_chunk>` - radius of gyration for each chunk
diff --git a/doc/src/compute_cluster_atom.rst b/doc/src/compute_cluster_atom.rst
index 2c20ffdd28..876186b6b6 100644
--- a/doc/src/compute_cluster_atom.rst
+++ b/doc/src/compute_cluster_atom.rst
@@ -69,9 +69,9 @@ fragments or not, based on the *yes* or *no* setting.  If the setting
 is *no* (the default), their fragment IDs are set to 0.
 
 An aggregate is defined by combining the rules for clusters and
-fragments, i.e. a set of atoms, where each of it is within the cutoff
+fragments (i.e., a set of atoms, where each of them is within the cutoff
 distance from one or more atoms within a fragment that is part of
-the same cluster. This measure can be used to track molecular assemblies
+the same cluster). This measure can be used to track molecular assemblies
 like micelles.
 
 For computes *cluster/atom* and *aggregate/atom* a neighbor list
@@ -92,9 +92,9 @@ style computes.
    does not apply when using long-range coulomb (\ *coul/long*, *coul/msm*,
    *coul/wolf* or similar.  One way to get around this would be to set
    special_bond scaling factors to very tiny numbers that are not exactly
-   zero (e.g. 1.0e-50). Another workaround is to write a dump file, and
-   use the :doc:`rerun <rerun>` command to compute the clusters for
-   snapshots in the dump file.  The rerun script can use a
+   zero (e.g., :math:`1.0 \times 10^{-50}`). Another workaround is to write a
+   dump file and use the :doc:`rerun <rerun>` command to compute the clusters
+   for snapshots in the dump file.  The rerun script can use a
    :doc:`special_bonds <special_bonds>` command that includes all pairs in
    the neighbor list.
 
@@ -114,7 +114,7 @@ any command that uses per-atom values from a compute as input.  See
 the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
-The per-atom vector values will be an ID > 0, as explained above.
+The per-atom vector values will be an ID :math:`> 0`, as explained above.
 
 Restrictions
 """"""""""""
@@ -129,5 +129,5 @@ Related commands
 Default
 """""""
 
-The default for fragment/atom is single no.
+The default for fragment/atom is single=no.
 
diff --git a/doc/src/compute_com.rst b/doc/src/compute_com.rst
index cb5782efec..df5373293e 100644
--- a/doc/src/compute_com.rst
+++ b/doc/src/compute_com.rst
@@ -38,7 +38,8 @@ are the :math:`(x,y,z)` coordinates of the center of mass.
    "unwrapped" coordinates.  See the Atoms section of the
    :doc:`read_data <read_data>` command for a discussion of image flags and
    how they are set for each atom.  You can reset the image flags
-   (e.g. to 0) before invoking this compute by using the :doc:`set image <set>` command.
+   (e.g., to 0) before invoking this compute by using the
+   :doc:`set image <set>` command.
 
 Output info
 """""""""""
diff --git a/doc/src/compute_com_chunk.rst b/doc/src/compute_com_chunk.rst
index 3165acfbcc..a2df80d5d8 100644
--- a/doc/src/compute_com_chunk.rst
+++ b/doc/src/compute_com_chunk.rst
@@ -6,7 +6,7 @@ compute com/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID com/chunk chunkID
 
@@ -34,7 +34,7 @@ molecule or atoms in a spatial bin.  See the :doc:`compute chunk/atom <compute_c
 doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
-This compute calculates the x,y,z coordinates of the center-of-mass
+This compute calculates the :math:`(x,y,z)` coordinates of the center of mass
 for each chunk, which includes all effects due to atoms passing through
 periodic boundaries.
 
@@ -54,7 +54,8 @@ non-zero chunk IDs.
    for a discussion of "unwrapped" coordinates.  See the Atoms section of
    the :doc:`read_data <read_data>` command for a discussion of image flags
    and how they are set for each atom.  You can reset the image flags
-   (e.g. to 0) before invoking this compute by using the :doc:`set image <set>` command.
+   (e.g., to 0) before invoking this compute by using the
+   :doc:`set image <set>` command.
 
 The simplest way to output the results of the compute com/chunk
 calculation to a file is to use the :doc:`fix ave/time <fix_ave_time>`
@@ -70,13 +71,13 @@ Output info
 """""""""""
 
 This compute calculates a global array where the number of rows = the
-number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns =
-3 for the x,y,z center-of-mass coordinates of each chunk.  These
+number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns is
+3 for the :math:`(x,y,z)` center-of-mass coordinates of each chunk.  These
 values can be accessed by any command that uses global array values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
-The array values are "intensive".  The array values will be in
+The array values are "intensive."  The array values will be in
 distance :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_contact_atom.rst b/doc/src/compute_contact_atom.rst
index 23b5f4639d..31aa24aa60 100644
--- a/doc/src/compute_contact_atom.rst
+++ b/doc/src/compute_contact_atom.rst
@@ -6,7 +6,7 @@ compute contact/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID contact/atom group2-ID
 
@@ -44,11 +44,11 @@ accessed by any command that uses per-atom values from a compute as
 input.  See the :doc:`Howto output <Howto_output>` page for an
 overview of LAMMPS output options.
 
-The per-atom vector values will be a number >= 0.0, as explained
+The per-atom vector values will be a number :math:`\ge 0.0`, as explained
 above.
 
 The optional *group2-ID* argument 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.'
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_coord_atom.rst b/doc/src/compute_coord_atom.rst
index bff2a8a8af..54bdfbb2f6 100644
--- a/doc/src/compute_coord_atom.rst
+++ b/doc/src/compute_coord_atom.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *coord/atom/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID coord/atom cstyle args ...
 
@@ -19,13 +19,13 @@ Syntax
 
   .. parsed-literal::
 
-       *cutoff* args = cutoff [group group2-ID] typeN
-         cutoff = distance within which to count coordination neighbors (distance units)
-         group *group2-ID* = select group-ID to restrict which atoms to consider for coordination number (optional)
-         typeN = atom type for Nth coordination count (see asterisk form below)
-       *orientorder* args = orientorderID threshold
-         orientorderID = ID of an orientorder/atom compute
-         threshold = minimum value of the product of two "connected" atoms
+     *cutoff* args = cutoff [group group2-ID] typeN
+       cutoff = distance within which to count coordination neighbors (distance units)
+       group *group2-ID* = select group-ID to restrict which atoms to consider for coordination number (optional)
+       typeN = atom type for Nth coordination count (see asterisk form below)
+     *orientorder* args = orientorderID threshold
+       orientorderID = ID of an orientorder/atom compute
+       threshold = minimum value of the product of two "connected" atoms
 
 Examples
 """"""""
@@ -54,7 +54,7 @@ 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
@@ -65,15 +65,15 @@ includes atoms of all types (same as the "\*" format, see below).
 The *typeN* keywords can be specified in one of two ways.  An explicit
 numeric value can be used, as in the second example above.  Or a
 wild-card asterisk can be used to specify a range of atom types.  This
-takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of
+takes the form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N` is the number of
 atom types, then an asterisk with no numeric values means all types
-from 1 to N.  A leading asterisk means all types from 1 to n
-(inclusive).  A trailing asterisk means all types from n to N
+from 1 to :math:`N`.  A leading asterisk means all types from 1 to n
+(inclusive).  A trailing asterisk means all types from m to :math:`N`
 (inclusive).  A middle asterisk means all types from m to n
 (inclusive).
 
 The *orientorder* cstyle calculates the number of "connected" neighbor
-atoms J around each central atom I.  For this *cstyle*, connected is
+atoms *j* around each central atom *i*\ .  For this *cstyle*, connected is
 defined by the orientational order parameter calculated by the
 :doc:`compute orientorder/atom <compute_orientorder_atom>` command.
 This *cstyle* thus allows one to apply the ten Wolde's criterion to
@@ -84,16 +84,16 @@ The ID of the previously specified :doc:`compute orientorder/atom <compute_orien
 calculate components of the *Ybar_lm* vector for each atoms, as
 described in its documentation.  Note that orientorder/atom compute
 defines its own criteria for identifying neighboring atoms.  If the
-scalar product (*Ybar_lm(i)*,*Ybar_lm(j)*), calculated by the
+scalar product (*Ybar_lm(i)*, *Ybar_lm(j)*), calculated by the
 orientorder/atom compute is larger than the specified *threshold*,
-then I and J are connected, and the coordination value of I is
+then *i* and *j* are connected, and the coordination value of *i* is
 incremented by one.
 
 For all *cstyle* settings, all coordination values will be 0.0 for
 atoms not in the specified compute group.
 
 The neighbor list needed to compute this quantity is constructed each
-time the calculation is performed (i.e. each time a snapshot of atoms
+time the calculation is performed (i.e., each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently.
 
@@ -127,7 +127,7 @@ For *cstyle* cutoff, this compute can calculate a per-atom vector or
 array.  If single *type1* keyword is specified (or if none are
 specified), this compute calculates a per-atom vector.  If multiple
 *typeN* keywords are specified, this compute calculates a per-atom
-array, with N columns.
+array, with :math:`N` columns.
 
 For *cstyle* orientorder, this compute calculates a per-atom vector.
 
@@ -135,7 +135,7 @@ These values can be accessed by any command that uses per-atom values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
-The per-atom vector or array values will be a number >= 0.0, as
+The per-atom vector or array values will be a number :math:`\ge 0.0`, as
 explained above.
 
 Restrictions
diff --git a/doc/src/compute_damage_atom.rst b/doc/src/compute_damage_atom.rst
index 3847a4de66..b75a3ebc57 100644
--- a/doc/src/compute_damage_atom.rst
+++ b/doc/src/compute_damage_atom.rst
@@ -6,7 +6,7 @@ compute damage/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID damage/atom
 
@@ -48,7 +48,7 @@ any command that uses per-atom values from a compute as input.  See
 the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
-The per-atom vector values are unitless numbers (damage) >= 0.0.
+The per-atom vector values are unitless numbers (damage) :math:`\ge 0.0`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_dihedral.rst b/doc/src/compute_dihedral.rst
index d4198dde3c..1d987ec12f 100644
--- a/doc/src/compute_dihedral.rst
+++ b/doc/src/compute_dihedral.rst
@@ -6,7 +6,7 @@ compute dihedral command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID dihedral
 
@@ -34,10 +34,12 @@ total energy contributed by one or more of the hybrid sub-styles.
 Output info
 """""""""""
 
-This compute calculates a global vector of length N where N is the
-number of sub_styles defined by the :doc:`dihedral_style hybrid <dihedral_style>` command.  which can be accessed by indices
-1-N.  These values can be used by any command that uses global scalar
-or vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+This compute calculates a global vector of length :math:`N`, where :math:`N`
+is the number of sub_styles defined by the
+:doc:`dihedral_style hybrid <dihedral_style>` command, which can be accessed by
+the indices 1 through :math:`N`.  These values can be used by any command that
+uses global scalar or vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The vector values are "extensive" and will be in energy
diff --git a/doc/src/compute_dihedral_local.rst b/doc/src/compute_dihedral_local.rst
index 82d3c3ab72..291b870373 100644
--- a/doc/src/compute_dihedral_local.rst
+++ b/doc/src/compute_dihedral_local.rst
@@ -6,7 +6,7 @@ compute dihedral/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID dihedral/local value1 value2 ... keyword args ...
 
@@ -35,7 +35,6 @@ Examples
 .. code-block:: LAMMPS
 
    compute 1 all dihedral/local phi
-
    compute 1 all dihedral/local phi v_cos set phi p
 
 Description
@@ -46,25 +45,26 @@ interactions.  The number of datums generated, aggregated across all
 processors, equals the number of dihedral angles in the system, modified
 by the group parameter as explained below.
 
-The value *phi* is the dihedral angle, as defined in the diagram on
-the :doc:`dihedral_style <dihedral_style>` doc page.
+The value *phi* (:math:`\phi`) is the dihedral angle, as defined in the diagram
+on the :doc:`dihedral_style <dihedral_style>` doc page.
 
-The value *v_name* can be used together with the *set* keyword to
-compute a user-specified function of the dihedral angle phi.  The
-*name* specified for the *v_name* value is the name of an :doc:`equal-style variable <variable>` which should evaluate a formula based on a
-variable which will store the angle phi.  This other variable must
+The value *v_name* can be used together with the *set* keyword to compute a
+user-specified function of the dihedral angle :math:`\phi`.  The *name*
+specified for the *v_name* value is the name of an
+:doc:`equal-style variable <variable>` which should evaluate a formula based on
+a variable which will store the angle :math:`\phi`.  This other variable must
 be an :doc:`internal-style variable <variable>` defined in the input
 script; its initial numeric value can be anything.  It must be an
 internal-style variable, because this command resets its value
 directly.  The *set* keyword is used to identify the name of this
-other variable associated with phi.
+other variable associated with :math:`\phi`.
 
-Note that the value of phi for each angle which stored in the internal
+Note that the value of :math:`\phi` for each angle which stored in the internal
 variable is in radians, not degrees.
 
 As an example, these commands can be added to the bench/in.rhodo
-script to compute the cosine and cosine\^2 of every dihedral angle in
-the system and output the statistics in various ways:
+script to compute the :math:`\cos\phi` and :math:`\cos^2\phi` of every dihedral
+angle in the system and output the statistics in various ways:
 
 .. code-block:: LAMMPS
 
@@ -81,19 +81,18 @@ the system and output the statistics in various ways:
 
    fix 10 all ave/histo 10 10 100 -1 1 20 c_2[2] mode vector file tmp.histo
 
-The :doc:`dump local <dump>` command will output the angle,
-cosine(angle), cosine\^2(angle) for every dihedral in the system.  The
-:doc:`thermo_style <thermo_style>` command will print the average of
+The :doc:`dump local <dump>` command will output the angle (:math:`\phi`),
+:math:`\cos(\phi)`, and :math:`\cos^2(\phi)` for every dihedral in the system.
+The :doc:`thermo_style <thermo_style>` command will print the average of
 those quantities via the :doc:`compute reduce <compute_reduce>` command
 with thermo output.  And the :doc:`fix ave/histo <fix_ave_histo>`
-command will histogram the cosine(angle) values and write them to a
-file.
+command will histogram the cosine(angle) values and write them to a file.
 
 ----------
 
 The local data stored by this command is generated by looping over all
 the atoms owned on a processor and their dihedrals.  A dihedral will
-only be included if all 4 atoms in the dihedral are in the specified
+only be included if all four atoms in the dihedral are in the specified
 compute group.
 
 Note that as atoms migrate from processor to processor, there will be
@@ -101,7 +100,8 @@ no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, dihedral output from the :doc:`compute property/local <compute_property_local>` command can be combined
+For example, dihedral output from the
+:doc:`compute property/local <compute_property_local>` command can be combined
 with data from this command and output by the :doc:`dump local <dump>`
 command in a consistent way.
 
@@ -120,9 +120,10 @@ This compute calculates a local vector or local array depending on the
 number of values.  The length of the vector or number of rows in the
 array is the number of dihedrals.  If a single value is specified, a
 local vector is produced.  If two or more values are specified, a
-local array is produced where the number of columns = the number of
+local array is produced where the number of columns is equal to the number of
 values.  The vector or array can be accessed by any command that uses
-local values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+local values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The output for *phi* will be in degrees.
diff --git a/doc/src/compute_dilatation_atom.rst b/doc/src/compute_dilatation_atom.rst
index 0e3159ffe7..8e3c86a4af 100644
--- a/doc/src/compute_dilatation_atom.rst
+++ b/doc/src/compute_dilatation_atom.rst
@@ -6,12 +6,12 @@ compute dilatation/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID dilatation/atom
 
 * ID, group-ID are documented in compute command
-* dilation/atom = style name of this compute command
+* dilatation/atom = style name of this compute command
 
 Examples
 """"""""
@@ -30,13 +30,13 @@ for an overview of LAMMPS commands for Peridynamics modeling.
 For small deformation, dilatation of is the measure of the volumetric
 strain.
 
-The dilatation "theta" for each peridynamic particle I is calculated
-as a sum over its neighbors with unbroken bonds, where the
-contribution of the IJ pair is a function of the change in bond length
+The dilatation :math:`\theta` for each peridynamic particle :math:`i` is
+calculated as a sum over its neighbors with unbroken bonds, where the
+contribution of the :math:`ij` pair is a function of the change in bond length
 (versus the initial length in the reference state), the volume
 fraction of the particles and an influence function.  See the
-`PDLAMMPS user guide <http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf>`_ for a formal
-definition of dilatation.
+`PDLAMMPS user guide <http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf>`_ for
+a formal definition of dilatation.
 
 This command can only be used with a subset of the Peridynamic :doc:`pair styles <pair_peri>`: peri/lps, peri/ves and peri/eps.
 
@@ -51,13 +51,14 @@ any command that uses per-atom values from a compute as input.  See
 the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
-The per-atom vector values are unitless numbers (theta) >= 0.0.
+The per-atom vector values are unitless numbers :math:`(\theta \ge 0.0)`.
 
 Restrictions
 """"""""""""
 
 This compute is part of the PERI package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.  See the
+:doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_dipole.rst b/doc/src/compute_dipole.rst
index 243efc0576..ee45dede9f 100644
--- a/doc/src/compute_dipole.rst
+++ b/doc/src/compute_dipole.rst
@@ -6,7 +6,7 @@ compute dipole command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID dipole charge-correction
 
@@ -43,7 +43,7 @@ and per-atom dipole moments, if present, contribute to the computed dipole.
    :doc:`dump custom <dump>` command for a discussion of "unwrapped"
    coordinates.  See the Atoms section of the :doc:`read_data
    <read_data>` command for a discussion of image flags and how they are
-   set for each atom.  You can reset the image flags (e.g. to 0) before
+   set for each atom.  You can reset the image flags (e.g., to 0) before
    invoking this compute by using the :doc:`set image <set>` command.
 
 Output info
@@ -54,8 +54,9 @@ the computed dipole moment and a global vector of length 3 with the
 dipole vector.  See the :doc:`Howto output <Howto_output>` page for
 an overview of LAMMPS output options.
 
-The computed values are "intensive".  The array values will be in
-dipole units, i.e. charge units times distance :doc:`units <units>`.
+The computed values are "intensive."  The array values will be in
+dipole units (i.e., charge :doc:`units <units>` times distance
+:doc:`units <units>`).
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_dipole_chunk.rst b/doc/src/compute_dipole_chunk.rst
index fc1e8d7709..16d45b5608 100644
--- a/doc/src/compute_dipole_chunk.rst
+++ b/doc/src/compute_dipole_chunk.rst
@@ -6,7 +6,7 @@ compute dipole/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID dipole/chunk chunkID charge-correction
 
@@ -38,8 +38,8 @@ or atoms in a spatial bin.  See the :doc:`compute chunk/atom
 details of how chunks can be defined and examples of how they can be
 used to measure properties of a system.
 
-This compute calculates the x,y,z coordinates of the dipole vector and
-the total dipole moment for each chunk, which includes all effects due
+This compute calculates the :math:`(x,y,z)` coordinates of the dipole vector
+and the total dipole moment for each chunk, which includes all effects due
 to atoms passing through periodic boundaries. For chunks with a net
 charge the resulting dipole is made position independent by subtracting
 the position vector of the center of mass or geometric center times the
@@ -62,7 +62,7 @@ chunk IDs.
    "unwrapped" coordinates.  See the Atoms section of the
    :doc:`read_data <read_data>` command for a discussion of image flags
    and how they are set for each atom.  You can reset the image flags
-   (e.g. to 0) before invoking this compute by using the :doc:`set image
+   (e.g., to 0) before invoking this compute by using the :doc:`set image
    <set>` command.
 
 The simplest way to output the results of the compute com/chunk
@@ -80,14 +80,15 @@ Output info
 
 This compute calculates a global array where the number of rows = the
 number of chunks *Nchunk* as calculated by the specified :doc:`compute
-chunk/atom <compute_chunk_atom>` command.  The number of columns = 4 for
-the x,y,z dipole vector components and the total dipole of each
+chunk/atom <compute_chunk_atom>` command.  The number of columns is 4 for
+the :math:`(x,y,z)` dipole vector components and the total dipole of each
 chunk. These values can be accessed by any command that uses global
 array values from a compute as input.  See the :doc:`Howto output
 <Howto_output>` page for an overview of LAMMPS output options.
 
-The array values are "intensive".  The array values will be in
-dipole units, i.e. charge units times distance :doc:`units <units>`.
+The array values are "intensive."  The array values will be in
+dipole units (i.e., charge :doc:`units <units>` times distance
+:doc:`units <units>`).
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_displace_atom.rst b/doc/src/compute_displace_atom.rst
index 688e73d914..1a99fd8e45 100644
--- a/doc/src/compute_displace_atom.rst
+++ b/doc/src/compute_displace_atom.rst
@@ -6,7 +6,7 @@ compute displace/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID displace/atom
 
@@ -35,9 +35,9 @@ atom in the group from its original (reference) coordinates, including
 all effects due to atoms passing through periodic boundaries.
 
 A vector of four quantities per atom is calculated by this compute.
-The first 3 elements of the vector are the dx,dy,dz displacements.
-The fourth component is the total displacement, i.e. sqrt(dx\*dx + dy\*dy +
-dz\*dz).
+The first three elements of the vector are the :math:`(dx,dy,dz)`
+displacements.  The fourth component is the total displacement
+(i.e., :math:`\sqrt{dx^2 + dy^2 + dz^2}`).
 
 The displacement of an atom is from its original position at the time
 the compute command was issued.  The value of the displacement will be
@@ -50,7 +50,7 @@ the compute command was issued.  The value of the displacement will be
    <dump>` command for a discussion of "unwrapped" coordinates.  See
    the Atoms section of the :doc:`read_data <read_data>` command for a
    discussion of image flags and how they are set for each atom.  You
-   can reset the image flags (e.g. to 0) before invoking this compute
+   can reset the image flags (e.g., to 0) before invoking this compute
    by using the :doc:`set image <set>` command.
 
 .. note::
@@ -60,7 +60,7 @@ the compute command was issued.  The value of the displacement will be
    you should use the same ID for this compute, as in the original run.
    This is so that the fix this compute creates to store per-atom
    quantities will also have the same ID, and thus be initialized
-   correctly with time=0 atom coordinates from the restart file.
+   correctly with time = 0 atom coordinates from the restart file.
 
 ----------
 
@@ -101,8 +101,8 @@ call to this compute at the end of every dump.
 
 The *refresh* argument for this compute is the ID of an :doc:`atom-style variable <variable>` which calculates a Boolean value (0 or 1)
 based on the same criterion used by dump_modify thresh.  This compute
-evaluates the atom-style variable.  For each atom that returns 1
-(true), the original (reference) coordinates of the atom (stored by
+evaluates the atom-style variable.  For each atom that returns 1 (true),
+the original (reference) coordinates of the atom (stored by
 this compute) are updated.
 
 The effect of these commands is that a particular atom will only be
@@ -125,8 +125,8 @@ would be empty.
 Output info
 """""""""""
 
-This compute calculates a per-atom array with 4 columns, which can be
-accessed by indices 1-4 by any command that uses per-atom values from
+This compute calculates a per-atom array with four columns, which can be
+accessed by indices 1--4 by any command that uses per-atom values from
 a compute as input.  See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
diff --git a/doc/src/compute_dpd.rst b/doc/src/compute_dpd.rst
index bc6e1d2321..16fa9279ff 100644
--- a/doc/src/compute_dpd.rst
+++ b/doc/src/compute_dpd.rst
@@ -6,7 +6,7 @@ compute dpd command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID dpd
 
@@ -24,9 +24,9 @@ Description
 """""""""""
 
 Define a computation that accumulates the total internal conductive
-energy (:math:`U^{cond}`), the total internal mechanical energy
-(:math:`U^{mech}`), the total chemical energy (:math:`U^{chem}`)
-and the *harmonic* average of the internal temperature (:math:`\theta_{avg}`)
+energy (:math:`U^{\text{cond}}`), the total internal mechanical energy
+(:math:`U^{\text{mech}}`), the total chemical energy (:math:`U^\text{chem}`)
+and the *harmonic* average of the internal temperature (:math:`\theta_\text{avg}`)
 for the entire system of particles.  See the
 :doc:`compute dpd/atom <compute_dpd_atom>` command if you want
 per-particle internal energies and internal temperatures.
@@ -36,22 +36,24 @@ relations:
 
 .. math::
 
-   U^{cond} = & \displaystyle\sum_{i=1}^{N} u_{i}^{cond} \\
-   U^{mech} = & \displaystyle\sum_{i=1}^{N} u_{i}^{mech} \\
-   U^{chem} = & \displaystyle\sum_{i=1}^{N} u_{i}^{chem} \\
-          U = & \displaystyle\sum_{i=1}^{N} (u_{i}^{cond} + u_{i}^{mech} + u_{i}^{chem}) \\
-   \theta_{avg} = & (\frac{1}{N}\displaystyle\sum_{i=1}^{N} \frac{1}{\theta_{i}})^{-1} \\
+   U^\text{cond} = & \sum_{i=1}^{N} u_{i}^\text{cond} \\
+   U^\text{mech} = & \sum_{i=1}^{N} u_{i}^\text{mech} \\
+   U^\text{chem} = & \sum_{i=1}^{N} u_{i}^\text{chem} \\
+               U = & \sum_{i=1}^{N} (u_{i}^\text{cond}
+                     + u_{i}^\text{mech} + u_{i}^\text{chem}) \\
+   \theta_{avg} = & \biggl(\frac{1}{N}\sum_{i=1}^{N}
+                          \frac{1}{\theta_{i}}\biggr)^{-1} \\
 
-where :math:`N` is the number of particles in the system
+where :math:`N` is the number of particles in the system.
 
 ----------
 
 Output info
 """""""""""
 
-This compute calculates a global vector of length 5 (:math:`U^{cond}`,
-:math:`U^{mech}`, :math:`U^{chem}`, :math:`\theta_{avg}`, :math:`N`),
-which can be accessed by indices 1-5.
+This compute calculates a global vector of length 5 (:math:`U^\text{cond}`,
+:math:`U^\text{mech}`, :math:`U^\text{chem}`, :math:`\theta_\text{avg}`,
+:math:`N`), which can be accessed by indices 1 through 5.
 See the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
@@ -61,7 +63,8 @@ Restrictions
 """"""""""""
 
 This command is part of the DPD-REACT package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.
+See the :doc:`Build package <Build_package>` page for more info.
 
 This command also requires use of the :doc:`atom_style dpd <atom_style>`
 command.
diff --git a/doc/src/compute_dpd_atom.rst b/doc/src/compute_dpd_atom.rst
index 6104c4a273..7b38b8ff4f 100644
--- a/doc/src/compute_dpd_atom.rst
+++ b/doc/src/compute_dpd_atom.rst
@@ -6,7 +6,7 @@ compute dpd/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID dpd/atom
 
@@ -23,29 +23,28 @@ Examples
 Description
 """""""""""
 
-Define a computation that accesses the per-particle internal
-conductive energy (:math:`u^{cond}`), internal mechanical
-energy (:math:`u^{mech}`), internal chemical energy (:math:`u^{chem}`)
-and internal temperatures (:math:`\theta`) for each particle in a group.
+Define a computation that accesses the per-particle internal conductive energy
+(:math:`u^\text{cond}`), internal mechanical energy (:math:`u^\text{mech}`),
+internal chemical energy (:math:`u^\text{chem}`) and internal temperatures
+(:math:`\theta`) for each particle in a group.
 See the :doc:`compute dpd <compute_dpd>` command if you want the total
 internal conductive energy, the total internal mechanical energy, the
-total chemical energy and
-average internal temperature of the entire system or group of dpd
-particles.
+total chemical energy and average internal temperature of the entire system or
+group of dpd particles.
 
 Output info
 """""""""""
 
-This compute calculates a per-particle array with 4 columns (:math:`u^{cond}`,
-:math:`u^{mech}`, :math:`u^{chem}`, :math:`\theta`), which can be accessed
-by indices 1-4 by any
+This compute calculates a per-particle array with four columns
+(:math:`u^\text{cond}`, :math:`u^\text{mech}`, :math:`u^\text{chem}`,
+:math:`\theta`), which can be accessed by indices 1--4 by any
 command that uses per-particle values from a compute as input.  See
 the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
-The per-particle array values will be in energy (:math:`u^{cond}`,
-:math:`u^{mech}`, :math:`u^{chem}`)
-and temperature (:math:`theta`) :doc:`units <units>`.
+The per-particle array values will be in energy (:math:`u^\text{cond}`,
+:math:`u^\text{mech}`, :math:`u^\text{chem}`)
+and temperature (:math:`\theta`) :doc:`units <units>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_edpd_temp_atom.rst b/doc/src/compute_edpd_temp_atom.rst
index 3568a6364f..d376511ec0 100644
--- a/doc/src/compute_edpd_temp_atom.rst
+++ b/doc/src/compute_edpd_temp_atom.rst
@@ -6,7 +6,7 @@ compute edpd/temp/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID edpd/temp/atom
 
diff --git a/doc/src/compute_efield_atom.rst b/doc/src/compute_efield_atom.rst
index a3d2cb888d..1e63264b2a 100644
--- a/doc/src/compute_efield_atom.rst
+++ b/doc/src/compute_efield_atom.rst
@@ -6,12 +6,19 @@ compute efield/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
-   compute ID group-ID efield/atom
+   compute ID group-ID efield/atom keyword val
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * efield/atom = style name of this compute command
+* zero or more keyword/value pairs may be appended
+* keyword = *pair* or *kspace*
+
+  .. parsed-literal::
+
+     *pair* args = *yes* or *no*
+     *kspace* args = *yes* or *no*
 
 Examples
 """"""""
@@ -23,10 +30,10 @@ Examples
 
 Used in input scripts:
 
-   .. parsed-literal::
+.. parsed-literal::
 
-      examples/PACKAGES/dielectric/in.confined
-      examples/PACKAGES/dielectric/in.nopbc
+   examples/PACKAGES/dielectric/in.confined
+   examples/PACKAGES/dielectric/in.nopbc
 
 Description
 """""""""""
diff --git a/doc/src/compute_entropy_atom.rst b/doc/src/compute_entropy_atom.rst
index e3d585dfde..f733c00f97 100644
--- a/doc/src/compute_entropy_atom.rst
+++ b/doc/src/compute_entropy_atom.rst
@@ -6,14 +6,14 @@ compute entropy/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID entropy/atom sigma cutoff keyword value ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * entropy/atom = style name of this compute command
-* sigma = width of gaussians used in the g(r) smoothing
-* cutoff = cutoff for the g(r) calculation
+* sigma = width of Gaussians used in the :math:`g(r)` smoothing
+* cutoff = cutoff for the :math:`g(r)` calculation
 * one or more keyword/value pairs may be appended
 
 .. parsed-literal::
@@ -53,31 +53,32 @@ This parameter for atom i is computed using the following formula from
 
    s_S^i=-2\pi\rho k_B \int\limits_0^{r_m} \left [ g(r) \ln g(r) - g(r) + 1 \right ] r^2 dr
 
-where r is a distance, g(r) is the radial distribution function of atom
-i and rho is the density of the system. The g(r) computed for each
-atom i can be noisy and therefore it is smoothed using:
+where :math:`r` is a distance, :math:`g(r)` is the radial distribution function
+of atom :math:`i`, and :math:`\rho` is the density of the system.
+The :math:`g(r)` computed for each atom :math:`i` can be noisy and therefore it
+is smoothed using
 
 .. math::
 
    g_m^i(r) = \frac{1}{4 \pi \rho r^2} \sum\limits_{j} \frac{1}{\sqrt{2 \pi \sigma^2}} e^{-(r-r_{ij})^2/(2\sigma^2)}
 
-where the sum in j goes through the neighbors of atom i, and :math:`\sigma`
-is a parameter to control the smoothing.
+where the sum over :math:`j` goes through the neighbors of atom :math:`i` and
+:math:`\sigma` is a parameter to control the smoothing.
 
 The input parameters are *sigma* the smoothing parameter :math:`\sigma`,
-and the *cutoff* for the calculation of g(r).
+and the *cutoff* for the calculation of :math:`g(r)`.
 
 If the keyword *avg* has the setting *yes*, then this compute also
-averages the parameter over the neighbors  of atom i according to:
+averages the parameter over the neighbors  of atom :math:`i` according to
 
 .. math::
 
-  \left< s_S^i \right>  = \frac{\sum_j s_S^j + s_S^i}{N + 1}
+  \left< s_S^i \right>  = \frac{\sum_j s_S^j + s_S^i}{N + 1},
 
-where the sum j goes over the neighbors of atom i and N is the number
-of neighbors. This procedure provides a sharper distinction between
-order and disorder environments. In this case the input parameter
-*cutoff2* is the cutoff for the averaging over the neighbors and
+where the sum over :math:`j` goes over the neighbors of atom :math:`i` and
+:math:`N` is the number of neighbors. This procedure provides a sharper
+distinction between order and disorder environments. In this case the input
+parameter *cutoff2* is the cutoff for the averaging over the neighbors and
 must also be specified.
 
 If the *avg yes* option is used, the effective cutoff of the neighbor
@@ -90,20 +91,20 @@ to increase the skin of the neighbor list with:
 
 See :doc:`neighbor <neighbor>` for details.
 
-If the *local yes* option is used, the g(r) is normalized by the
+If the *local yes* option is used, the :math:`g(r)` is normalized by the
 local density around each atom, that is to say the density around each
 atom  is the number of neighbors within the neighbor list cutoff divided
 by the corresponding volume. This option can be useful when dealing with
 inhomogeneous systems such as those that have surfaces.
 
 Here are typical input parameters for fcc aluminum (lattice
-constant 4.05 Angstroms),
+constant 4.05 Ångströms),
 
 .. parsed-literal::
 
    compute 1 all entropy/atom 0.25 5.7 avg yes 3.7
 
-and for bcc sodium (lattice constant 4.23 Angstroms),
+and for bcc sodium (lattice constant 4.23 Ångströms),
 
 .. parsed-literal::
 
@@ -114,7 +115,8 @@ Output info
 
 By default, this compute calculates the pair entropy value for each
 atom as a per-atom vector, which can be accessed by any command that
-uses per-atom values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+uses per-atom values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The pair entropy values have units of the Boltzmann constant. They are
diff --git a/doc/src/compute_erotate_asphere.rst b/doc/src/compute_erotate_asphere.rst
index 2b4edc8017..44415c63cc 100644
--- a/doc/src/compute_erotate_asphere.rst
+++ b/doc/src/compute_erotate_asphere.rst
@@ -6,7 +6,7 @@ compute erotate/asphere command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID erotate/asphere
 
@@ -30,9 +30,9 @@ ellipsoids, or line segments, or triangles.  See the
 for descriptions of these options.
 
 For all 3 types of particles, the rotational kinetic energy is
-computed as 1/2 I w\^2, where I is the inertia tensor for the
-aspherical particle and w is its angular velocity, which is computed
-from its angular momentum if needed.
+computed as :math:`\frac12 I \omega^2`, where :math:`I` is the inertia tensor
+for the aspherical particle and :math:`\omega` is its angular velocity, which
+is computed from its angular momentum if needed.
 
 .. note::
 
@@ -48,7 +48,7 @@ used by any command that uses a global scalar value from a compute as
 input.  See the :doc:`Howto output <Howto_output>` page for an
 overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "extensive".  The
+The scalar value calculated by this compute is "extensive."  The
 scalar value will be in energy :doc:`units <units>`.
 
 Restrictions
@@ -65,7 +65,7 @@ This compute requires that triangular particles atoms store a size and
 shape and quaternion orientation and angular momentum as defined by
 the :doc:`atom_style tri <atom_style>` command.
 
-All particles in the group must be finite-size.  They cannot be point
+All particles in the group must be of finite size.  They cannot be point
 particles.
 
 Related commands
diff --git a/doc/src/compute_erotate_rigid.rst b/doc/src/compute_erotate_rigid.rst
index acbcf5cb0c..1e03a2316c 100644
--- a/doc/src/compute_erotate_rigid.rst
+++ b/doc/src/compute_erotate_rigid.rst
@@ -6,7 +6,7 @@ compute erotate/rigid command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID erotate/rigid fix-ID
 
@@ -25,18 +25,20 @@ Description
 """""""""""
 
 Define a computation that calculates the rotational kinetic energy of
-a collection of rigid bodies, as defined by one of the :doc:`fix rigid <fix_rigid>` command variants.
+a collection of rigid bodies, as defined by one of the
+:doc:`fix rigid <fix_rigid>` command variants.
 
-The rotational energy of each rigid body is computed as 1/2 I Wbody\^2,
-where I is the inertia tensor for the rigid body, and Wbody is its
-angular velocity vector.  Both I and Wbody are in the frame of
-reference of the rigid body, i.e. I is diagonalized.
+The rotational energy of each rigid body is computed as
+:math:`\frac12 I \omega_\text{body}^2`,
+where :math:`I` is the inertia tensor for the rigid body and
+:math:`\omega_\text{body}` is its angular velocity vector.
+Both :math:`I` and :math:`\omega_\text{body}` are in the frame of
+reference of the rigid body (i.e., :math:`I` is diagonal).
 
 The *fix-ID* should be the ID of one of the :doc:`fix rigid <fix_rigid>`
 commands which defines the rigid bodies.  The group specified in the
 compute command is ignored.  The rotational energy of all the rigid
-bodies defined by the fix rigid command in included in the
-calculation.
+bodies defined by the fix rigid command in included in the calculation.
 
 Output info
 """""""""""
@@ -46,14 +48,15 @@ of all the rigid bodies).  This value can be used by any command that
 uses a global scalar value from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "extensive".  The
+The scalar value calculated by this compute is "extensive."  The
 scalar value will be in energy :doc:`units <units>`.
 
 Restrictions
 """"""""""""
 
 This compute is part of the RIGID package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.  See the
+:doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_erotate_sphere.rst b/doc/src/compute_erotate_sphere.rst
index 6890f18212..28b0052b89 100644
--- a/doc/src/compute_erotate_sphere.rst
+++ b/doc/src/compute_erotate_sphere.rst
@@ -6,7 +6,7 @@ compute erotate/sphere command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID erotate/sphere
 
@@ -26,8 +26,9 @@ Description
 Define a computation that calculates the rotational kinetic energy of
 a group of spherical particles.
 
-The rotational energy is computed as 1/2 I w\^2, where I is the moment
-of inertia for a sphere and w is the particle's angular velocity.
+The rotational energy is computed as :math:`\frac12 I \omega^2`,
+where :math:`I` is the moment of inertia for a sphere and :math:`\omega`
+is the particle's angular velocity.
 
 .. note::
 
@@ -43,7 +44,7 @@ used by any command that uses a global scalar value from a compute as
 input.  See the :doc:`Howto output <Howto_output>` page for an
 overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "extensive".  The
+The scalar value calculated by this compute is "extensive."  The
 scalar value will be in energy :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_erotate_sphere_atom.rst b/doc/src/compute_erotate_sphere_atom.rst
index 76025b36f7..611cd83c01 100644
--- a/doc/src/compute_erotate_sphere_atom.rst
+++ b/doc/src/compute_erotate_sphere_atom.rst
@@ -6,7 +6,7 @@ compute erotate/sphere/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID erotate/sphere/atom
 
@@ -26,8 +26,9 @@ Description
 Define a computation that calculates the rotational kinetic energy for
 each particle in a group.
 
-The rotational energy is computed as 1/2 I w\^2, where I is the moment
-of inertia for a sphere and w is the particle's angular velocity.
+The rotational energy is computed as :math:`\frac12 I \omega^2`, where
+:math:`I` is the moment of inertia for a sphere and :math:`\omega` is the
+particle's angular velocity.
 
 .. note::
 
@@ -36,8 +37,7 @@ of inertia for a sphere and w is the particle's angular velocity.
    as in 3d.
 
 The value of the rotational kinetic energy will be 0.0 for atoms not
-in the specified compute group or for point particles with a radius =
-0.0.
+in the specified compute group or for point particles with a radius of 0.0.
 
 Output info
 """""""""""
diff --git a/doc/src/compute_event_displace.rst b/doc/src/compute_event_displace.rst
index 6cf04e83ba..f8911e1224 100644
--- a/doc/src/compute_event_displace.rst
+++ b/doc/src/compute_event_displace.rst
@@ -6,7 +6,7 @@ compute event/displace command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID event/displace threshold
 
@@ -27,10 +27,9 @@ Description
 Define a computation that flags an "event" if any particle in the
 group has moved a distance greater than the specified threshold
 distance when compared to a previously stored reference state
-(i.e. the previous event).  This compute is typically used in
+(i.e., the previous event).  This compute is typically used in
 conjunction with the :doc:`prd <prd>` and :doc:`tad <tad>` commands,
-to detect if a transition
-to a new minimum energy basin has occurred.
+to detect if a transition to a new minimum energy basin has occurred.
 
 This value calculated by the compute is equal to 0 if no particle has
 moved far enough, and equal to 1 if one or more particles have moved
@@ -51,7 +50,7 @@ used by any command that uses a global scalar value from a compute as
 input.  See the :doc:`Howto output <Howto_output>` page for an
 overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "intensive".  The
+The scalar value calculated by this compute is "intensive."  The
 scalar value will be a 0 or 1 as explained above.
 
 Restrictions
diff --git a/doc/src/compute_fabric.rst b/doc/src/compute_fabric.rst
index 3ded3d7adc..b454e67729 100644
--- a/doc/src/compute_fabric.rst
+++ b/doc/src/compute_fabric.rst
@@ -6,7 +6,7 @@ compute fabric command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID fabric cutoff attribute1 attribute2 ... keyword values ...
 
@@ -63,7 +63,7 @@ tangential force tensor. The contact tensor is calculated as
 
 .. math::
 
-   C_{ab}  =  \frac{15}{2} (\phi_{ab} - \mathrm{tr}(\phi) \delta_{ab})
+   C_{ab}  =  \frac{15}{2} (\phi_{ab} - \mathrm{Tr}(\phi) \delta_{ab})
 
 where :math:`a` and :math:`b` are the :math:`x`, :math:`y`, :math:`z`
 directions, :math:`\delta_{ab}` is the Kronecker delta function, and
@@ -75,13 +75,14 @@ the tensor :math:`\phi` is defined as
 
 where :math:`n` loops over the :math:`N_p` pair interactions in the simulation,
 :math:`r_{a}` is the :math:`a` component of the radial vector between the
-two pairwise interacting particles, and :math:`r` is the magnitude of the radial vector.
+two pairwise interacting particles, and :math:`r` is the magnitude of the
+radial vector.
 
 The branch tensor is calculated as
 
 .. math::
 
-   B_{ab}  =  \frac{15}{6 \mathrm{tr}(D)} (D_{ab} - \mathrm{tr}(D) \delta_{ab})
+   B_{ab}  =  \frac{15}{6 \mathrm{Tr}(D)} (D_{ab} - \mathrm{Tr}(D) \delta_{ab})
 
 where the tensor :math:`D` is defined as
 
@@ -91,14 +92,15 @@ where the tensor :math:`D` is defined as
                 \frac{1}{N_c (r^2 + C_{cd} r_c r_d)}
                 \frac{r_{a} r_{b}}{r}
 
-where :math:`N_c` is the total number of contacts in the system and the subscripts
-:math:`c` and :math:`d` indices are summed according to Einstein notation.
+where :math:`N_c` is the total number of contacts in the system and the
+subscripts :math:`c` and :math:`d` indices are summed according to Einstein
+notation.
 
 The normal force fabric tensor is calculated as
 
 .. math::
 
-   F^n_{ab}  =  \frac{15}{6 \mathrm{tr}(N)} (N_{ab} - \mathrm{tr}(N) \delta_{ab})
+   F^n_{ab}  =  \frac{15}{6\, \mathrm{Tr}(N)} (N_{ab} - \mathrm{Tr}(N) \delta_{ab})
 
 where the tensor :math:`N` is defined as
 
@@ -116,7 +118,7 @@ as
 
 .. math::
 
-   F^t_{ab}  =  \frac{15}{9 \mathrm{tr}(N)} (T_{ab} - \mathrm{tr}(T) \delta_{ab})
+   F^t_{ab}  =  \frac{15}{9\, \mathrm{Tr}(N)} (T_{ab} - \mathrm{Tr}(T) \delta_{ab})
 
 where the tensor :math:`T` is defined as
 
@@ -133,21 +135,23 @@ Interactions between two atoms are only included in calculations if the atom typ
 are in the two lists. Each list consists of a series of type
 ranges separated by commas. The range can be specified as a
 single numeric value, or a wildcard asterisk can be used to specify a range
-of values.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  For
-example, if M = the number of atom types, then an asterisk with no numeric
-values means all types from 1 to M.  A leading asterisk means all types
-from 1 to n (inclusive).  A trailing asterisk means all types from n to M
-(inclusive).  A middle asterisk means all types from m to n (inclusive).
-Multiple *type/include* keywords may be added.
+of values.  This takes the form "\*" or "\*n" or "m\*" or "m\*n".  For
+example, if :math:`M` is the number of atom types, then an asterisk with no
+numeric values means all types from 1 to :math:`M`.  A leading asterisk means
+all types from 1 to n (inclusive).  A trailing asterisk means all types from
+m to :math:`M` (inclusive).  A middle asterisk means all types from m to n
+(inclusive).  Multiple *type/include* keywords may be added.
 
 Output info
 """""""""""
 
-This compute calculates a local vector of doubles and a scalar. The vector stores the
-unique components of the first requested tensor in the order xx, yy, zz, xy, xz, yz
-followed by the same components for all subsequent tensors. The length of the vector
-is therefore six times the number of requested tensors. The scalar output is the
-number of pairwise interactions included in the calculation of the fabric tensor.
+This compute calculates a local vector of doubles and a scalar. The vector
+stores the unique components of the first requested tensor in the order
+:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`
+followed by the same components for all subsequent tensors.
+The length of the vector is therefore six times the number of requested
+tensors. The scalar output is the number of pairwise interactions included in
+the calculation of the fabric tensor.
 
 Restrictions
 """"""""""""
@@ -164,7 +168,7 @@ following fixes which add rigid-body constraints: :doc:`fix shake
 <fix_shake>`, :doc:`fix rattle <fix_shake>`, :doc:`fix rigid
 <fix_rigid>`, :doc:`fix rigid/small <fix_rigid>`. It does not support
 granular pair styles that extend beyond the contact of atomic radii
-(e.g. JKR and DMT).
+(e.g., JKR and DMT).
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_fep.rst b/doc/src/compute_fep.rst
index 5275716c45..b31fce5430 100644
--- a/doc/src/compute_fep.rst
+++ b/doc/src/compute_fep.rst
@@ -6,7 +6,7 @@ compute fep command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID fep temp attribute args ... keyword value ...
 
@@ -19,7 +19,7 @@ Syntax
   .. parsed-literal::
 
        *pair* args = pstyle pparam I J v_delta
-         pstyle = pair style name, e.g. lj/cut
+         pstyle = pair style name (e.g., *lj/cut*)
          pparam = parameter to perturb
          I,J = type pair(s) to set parameter for
          v_delta = variable with perturbation to apply (in the units of the parameter)
@@ -37,8 +37,8 @@ Syntax
          *no* = ignore tail correction to pair energies (usually small in fep)
          *yes* = include tail correction to pair energies
        *volume* value = *no* or *yes*
-         *no* = ignore volume changes (e.g. in *NVE* or *NVT* trajectories)
-         *yes* = include volume changes (e.g. in *NpT* trajectories)
+         *no* = ignore volume changes (e.g., in *NVE* or *NVT* trajectories)
+         *yes* = include volume changes (e.g., in *NPT* trajectories)
 
 Examples
 """"""""
@@ -84,7 +84,7 @@ It is possible but not necessary that the coupling parameter (or a
 function thereof) appears as a multiplication factor of the potential
 energy. Therefore, this compute can apply perturbations to interaction
 parameters that are not directly proportional to the potential energy
-(e.g. :math:`\sigma` in Lennard-Jones potentials).
+(e.g., :math:`\sigma` in Lennard-Jones potentials).
 
 This command can be combined with :doc:`fix adapt <fix_adapt>` to
 perform multistage free-energy perturbation calculations along
@@ -107,7 +107,8 @@ perturbation method using a very small :math:`\delta`:
    A(\lambda)}{\partial\lambda} \right)_\lambda \mathrm{d}\lambda \approx
    \sum_{i=0}^{n-1} w_i \frac{A(\lambda_{i} + \delta) - A(\lambda_i)}{\delta}
 
-where :math:`w_i` are weights of a numerical quadrature. The :doc:`fix adapt <fix_adapt>` command can be used to define the stages of
+where :math:`w_i` are weights of a numerical quadrature. The
+:doc:`fix adapt <fix_adapt>` command can be used to define the stages of
 :math:`\lambda` at which the derivative is calculated and averaged.
 
 The compute fep calculates the exponential Boltzmann term and also the
@@ -125,7 +126,7 @@ the derivative of the potential energy with respect to :math:`\lambda`:
 
 Another technique to calculate free energy differences is the
 acceptance ratio method :ref:`(Bennet) <Bennet>`, which can be implemented
-by calculating the potential energy differences with :math:`\delta` = 1.0 on
+by calculating the potential energy differences with :math:`\delta = 1.0` on
 both the forward and reverse routes:
 
 .. math::
@@ -226,17 +227,17 @@ the pair\_\*.cpp file associated with the potential.
 
 Similar to the :doc:`pair_coeff <pair_coeff>` command, I and J can be
 specified in one of two ways.  Explicit numeric values can be used for
-each, as in the first example above.  I <= J is required.  LAMMPS sets
+each, as in the first example above.  I :math:`\le` J is required.  LAMMPS sets
 the coefficients for the symmetric J,I interaction to the same
 values. A wild-card asterisk can be used in place of or in conjunction
 with the I,J arguments to set the coefficients for multiple pairs of
-atom types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N =
-the number of atom types, then an asterisk with no numeric values
-means all types from 1 to N.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from n to N
+atom types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If
+:math:`N` is the number of atom types, then an asterisk with no numeric values
+means all types from 1 to :math:`N`.   A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
+(inclusive).  Note that only type pairs with I :math:`\le` J are considered; if
+asterisks imply type pairs where J :math:`<` I, they are ignored.
 
 If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is being
 used, then the *pstyle* will be a sub-style name.  You must specify
@@ -298,7 +299,7 @@ These output results can be used by any command that uses a global
 scalar or vector from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options. For example, the computed values can be averaged using :doc:`fix ave/time <fix_ave_time>`.
 
-The values calculated by this compute are "extensive".
+The values calculated by this compute are "extensive."
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_fep_ta.rst b/doc/src/compute_fep_ta.rst
index eeb4a10915..504ed6aa23 100644
--- a/doc/src/compute_fep_ta.rst
+++ b/doc/src/compute_fep_ta.rst
@@ -6,7 +6,7 @@ compute fep/ta command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID fep/ta temp plane scale_factor keyword value ...
 
@@ -20,9 +20,9 @@ Syntax
 
   .. parsed-literal::
 
-       *tail* value = *no* or *yes*
-         *no* = ignore tail correction to pair energies (usually small in fep)
-         *yes* = include tail correction to pair energies
+     *tail* value = *no* or *yes*
+       *no* = ignore tail correction to pair energies (usually small in fep)
+       *yes* = include tail correction to pair energies
 
 Examples
 """"""""
@@ -42,11 +42,12 @@ in a single simulation:
 .. math::
 
    \gamma = \lim_{\Delta \mathcal{A} \to 0} \left( \frac{\Delta A_{0 \to 1 }}{\Delta \mathcal{A}}\right)_{N,V,T}
-   = - \frac{kT}{\Delta \mathcal{A}} \ln \left< \exp(-(U_1 - U_0)/kT) \right>_0
+   = - \frac{kT}{\Delta \mathcal{A}} \ln \left\langle \exp\left(\frac{-(U_1 - U_0)}{kT}\right) \right\rangle_0
 
 During the perturbation, both axes of *plane* are scaled by multiplying
-:math:`\sqrt{scale\_factor}`, while the other axis divided by
-*scale_factor* such that the overall volume of the system is maintained.
+:math:`\sqrt{\mathrm{scale\_factor}}`, while the other axis divided by
+:math:`\mathrm{scale\_factor}` such that the overall volume of the system is
+maintained.
 
 The *tail* keyword controls the calculation of the tail correction to
 "van der Waals" pair energies beyond the cutoff, if this has been
@@ -60,8 +61,8 @@ Output info
 """""""""""
 
 This compute calculates a global vector of length 3 which contains the
-energy difference ( :math:`U_1-U_0` ) as c_ID[1], the Boltzmann factor
-:math:`\exp(-(U_1-U_0)/kT)`, as c_ID[2] and the change in the *plane*
+energy difference :math:`(U_1-U_0)` as c_ID[1], the Boltzmann factor
+:math:`\exp\bigl(-(U_1-U_0)/kT\bigr)`, as c_ID[2] and the change in the *plane*
 area :math:`\Delta \mathcal{A}` as c_ID[3]. :math:`U_1` is the potential
 energy of the perturbed state and :math:`U_0` is the potential energy of
 the reference state.  The energies include kspace terms if these are
diff --git a/doc/src/compute_tally.rst b/doc/src/compute_tally.rst
index 47f8c5da48..fd979d19a0 100644
--- a/doc/src/compute_tally.rst
+++ b/doc/src/compute_tally.rst
@@ -26,7 +26,7 @@ compute stress/tally command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID style group2-ID
 
@@ -57,8 +57,8 @@ accumulated directly during the non-bonded force computation. The
 computes *force/tally*, *pe/tally*, *stress/tally*, and
 *heat/flux/tally* are primarily provided as example how to program
 additional, more sophisticated computes using the tally callback
-mechanism. Compute *pe/mol/tally* is one such style, that can
-- through using this mechanism - separately tally intermolecular
+mechanism. Compute *pe/mol/tally* is one such style, that can---through using
+this mechanism---separately tally intermolecular
 and intramolecular energies. Something that would otherwise be
 impossible without integrating this as a core functionality into
 the base classes of LAMMPS.
@@ -92,7 +92,7 @@ Although, the *heat/flux/virial/tally* compute
 does not include the convective term,
 it can be used to obtain the total heat flux over control surfaces,
 when there are no particles crossing over,
-such as is often in solid-solid and solid-liquid interfaces.
+such as is often in solid--solid and solid--liquid interfaces.
 This would be identical to the method of planes method.
 Note that the *heat/flux/virial/tally* compute is distinctly different
 from the *heat/flux* and *heat/flux/tally* computes,
@@ -152,7 +152,7 @@ Output info
   atom scalar (the contributions of the single atom to the global
   scalar).
 
-- Compute *pe/mol/tally* calculates a global 4-element vector containing
+- Compute *pe/mol/tally* calculates a global four-element vector containing
   (in this order): *evdwl* and *ecoul* for intramolecular pairs and
   *evdwl* and *ecoul* for intermolecular pairs. Since molecules are
   identified by their molecule IDs, the partitioning does not have to be
@@ -165,24 +165,24 @@ Output info
 
 - Compute *stress/tally* calculates a global scalar
   (average of the diagonal elements of the stress tensor) and a per atom
-  vector (the 6 elements of stress tensor contributions from the
+  vector (the six elements of stress tensor contributions from the
   individual atom).
 
 - As in :doc:`compute heat/flux <compute_heat_flux>`,
   compute *heat/flux/tally* calculates a global vector of length 6,
-  where the first 3 components are the :math:`x`, :math:`y`, :math:`z`
+  where the first three components are the :math:`x`, :math:`y`, :math:`z`
   components of the full heat flow vector,
-  and the next 3 components are the corresponding components
-  of just the convective portion of the flow, i.e. the
-  first term in the equation for :math:`\mathbf{Q}`.
+  and the next three components are the corresponding components
+  of just the convective portion of the flow (i.e., the
+  first term in the equation for :math:`\mathbf{Q}`).
 
 - Compute *heat/flux/virial/tally* calculates a global scalar (heat flow)
-  and a per atom 3-element vector
+  and a per atom three-element vector
   (contribution to the force acting over atoms in the first group
   from individual atoms in both groups).
 
 Both the scalar and vector values calculated by this compute are
-"extensive".
+"extensive."
 
 Restrictions
 """"""""""""

From 0b047ba22b73831f1b8e1d6ae4cbf602090a3877 Mon Sep 17 00:00:00 2001
From: Jiancheng Chen <2742581175@qq.com>
Date: Tue, 16 Aug 2022 20:33:22 +0800
Subject: [PATCH 262/443] improved error messages in
 fix_addforce,fix_indent,fix_setforce,fix_temp_rescale,fix_wall_reflect and
 thermo.cpp

---
 src/fix_addforce.cpp     | 14 +++++++-------
 src/fix_indent.cpp       | 22 +++++++++++-----------
 src/fix_setforce.cpp     |  6 +++---
 src/fix_temp_rescale.cpp | 12 ++++++------
 src/fix_wall_reflect.cpp | 22 +++++++++++-----------
 src/thermo.cpp           | 38 +++++++++++++++++++-------------------
 6 files changed, 57 insertions(+), 57 deletions(-)

diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp
index 48b006eb2d..b4d13ff5fa 100644
--- a/src/fix_addforce.cpp
+++ b/src/fix_addforce.cpp
@@ -38,7 +38,7 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
     Fix(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), estr(nullptr),
     idregion(nullptr), region(nullptr), sforce(nullptr)
 {
-  if (narg < 6) error->all(FLERR, "Illegal fix addforce command");
+  if (narg < 6) utils::missing_cmd_args(FLERR, "fix addforce", error);
 
   dynamic_group_allow = 1;
   scalar_flag = 1;
@@ -77,25 +77,25 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
   int iarg = 6;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "every") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix addforce command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix addforce every", error);
       nevery = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
-      if (nevery <= 0) error->all(FLERR, "Illegal fix addforce command");
+      if (nevery <= 0) error->all(FLERR, "Invalid fix addforce every argument: {}", nevery);
       iarg += 2;
     } else if (strcmp(arg[iarg], "region") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix addforce command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix addforce region", error);
       region = domain->get_region_by_id(arg[iarg + 1]);
       if (!region) error->all(FLERR, "Region {} for fix addforce does not exist", arg[iarg + 1]);
       idregion = utils::strdup(arg[iarg + 1]);
       iarg += 2;
     } else if (strcmp(arg[iarg], "energy") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix addforce command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix addforce energy", error);
       if (utils::strmatch(arg[iarg + 1], "^v_")) {
         estr = utils::strdup(arg[iarg + 1] + 2);
       } else
-        error->all(FLERR, "Illegal fix addforce command");
+        error->all(FLERR, "Invalid fix addforce energy argument: {}", arg[iarg + 1]);
       iarg += 2;
     } else
-      error->all(FLERR, "Illegal fix addforce command");
+      error->all(FLERR, "Unknown fix addforce keyword: {}", arg[iarg]);
   }
 
   force_flag = 0;
diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp
index 766ec88d8e..f38ab5efa6 100644
--- a/src/fix_indent.cpp
+++ b/src/fix_indent.cpp
@@ -83,7 +83,7 @@ FixIndent::FixIndent(LAMMPS *lmp, int narg, char **arg) :
     if (cdim == 0 && !pstr) pvalue *= xscale;
     else if (cdim == 1 && !pstr) pvalue *= yscale;
     else if (cdim == 2 && !pstr) pvalue *= zscale;
-  } else error->all(FLERR,"Illegal fix indent command");
+  } else error->all(FLERR,"Unknown fix indent keyword: {}", istyle);
 
   varflag = 0;
   if (xstr || ystr || zstr || rstr || pstr) varflag = 1;
@@ -121,37 +121,37 @@ void FixIndent::init()
   if (xstr) {
     xvar = input->variable->find(xstr);
     if (xvar < 0)
-      error->all(FLERR,"Variable name for fix indent does not exist");
+      error->all(FLERR,"Variable {} for fix indent does not exist", xstr);
     if (!input->variable->equalstyle(xvar))
-      error->all(FLERR,"Variable for fix indent is invalid style");
+      error->all(FLERR,"Variable {} for fix indent is invalid style", xstr);
   }
   if (ystr) {
     yvar = input->variable->find(ystr);
     if (yvar < 0)
-      error->all(FLERR,"Variable name for fix indent does not exist");
+      error->all(FLERR,"Variable {} for fix indent does not exist", ystr);
     if (!input->variable->equalstyle(yvar))
-      error->all(FLERR,"Variable for fix indent is not equal style");
+      error->all(FLERR,"Variable {} for fix indent is invalid style", ystr);
   }
   if (zstr) {
     zvar = input->variable->find(zstr);
     if (zvar < 0)
-      error->all(FLERR,"Variable name for fix indent does not exist");
+      error->all(FLERR,"Variable {} for fix indent does not exist", zstr);
     if (!input->variable->equalstyle(zvar))
-      error->all(FLERR,"Variable for fix indent is not equal style");
+      error->all(FLERR,"Variable {} for fix indent is invalid style", zstr);
   }
   if (rstr) {
     rvar = input->variable->find(rstr);
     if (rvar < 0)
-      error->all(FLERR,"Variable name for fix indent does not exist");
+      error->all(FLERR,"Variable {} for fix indent does not exist", rstr);
     if (!input->variable->equalstyle(rvar))
-      error->all(FLERR,"Variable for fix indent is not equal style");
+      error->all(FLERR,"Variable {} for fix indent is invalid style", rstr);
   }
   if (pstr) {
     pvar = input->variable->find(pstr);
     if (pvar < 0)
-      error->all(FLERR,"Variable name for fix indent does not exist");
+      error->all(FLERR,"Variable {} for fix indent does not exist", pstr);
     if (!input->variable->equalstyle(pvar))
-      error->all(FLERR,"Variable for fix indent is not equal style");
+      error->all(FLERR,"Variable {} for fix indent is invalid style", pstr);
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
diff --git a/src/fix_setforce.cpp b/src/fix_setforce.cpp
index 6a88e3ab17..8bd5477f76 100644
--- a/src/fix_setforce.cpp
+++ b/src/fix_setforce.cpp
@@ -37,7 +37,7 @@ FixSetForce::FixSetForce(LAMMPS *lmp, int narg, char **arg) :
     Fix(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), idregion(nullptr),
     region(nullptr), sforce(nullptr)
 {
-  if (narg < 6) error->all(FLERR, "Illegal fix setforce command");
+  if (narg < 6) utils::missing_cmd_args(FLERR, "fix setforce", error);
 
   dynamic_group_allow = 1;
   vector_flag = 1;
@@ -77,13 +77,13 @@ FixSetForce::FixSetForce(LAMMPS *lmp, int narg, char **arg) :
   int iarg = 6;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "region") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix setforce command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix setforce region", error);
       region = domain->get_region_by_id(arg[iarg + 1]);
       if (!region) error->all(FLERR, "Region {} for fix setforce does not exist", arg[iarg + 1]);
       idregion = utils::strdup(arg[iarg + 1]);
       iarg += 2;
     } else
-      error->all(FLERR, "Illegal fix setforce command");
+      error->all(FLERR, "Unknown fix setforce keyword: {}", arg[iarg]);
   }
 
   force_flag = 0;
diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp
index 41fb49e3f4..f4f462c968 100644
--- a/src/fix_temp_rescale.cpp
+++ b/src/fix_temp_rescale.cpp
@@ -40,10 +40,10 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   tstr(nullptr), id_temp(nullptr), tflag(0)
 {
-  if (narg < 8) error->all(FLERR,"Illegal fix temp/rescale command");
+  if (narg < 8) utils::missing_cmd_args(FLERR, "fix temp/rescale", error);
 
   nevery = utils::inumeric(FLERR,arg[3],false,lmp);
-  if (nevery <= 0) error->all(FLERR,"Illegal fix temp/rescale command");
+  if (nevery <= 0) error->all(FLERR, "Invalid fix temp/rescale argument: {}", nevery);
 
   restart_global = 1;
   scalar_flag = 1;
@@ -106,9 +106,9 @@ void FixTempRescale::init()
   if (tstr) {
     tvar = input->variable->find(tstr);
     if (tvar < 0)
-      error->all(FLERR,"Variable name for fix temp/rescale does not exist");
+      error->all(FLERR,"Variable {} for fix temp/rescale does not exist", tstr);
     if (input->variable->equalstyle(tvar)) tstyle = EQUAL;
-    else error->all(FLERR,"Variable for fix temp/rescale is invalid style");
+    else error->all(FLERR,"Variable {} for fix temp/rescale is invalid style", tstr);
   }
 
   int icompute = modify->find_compute(id_temp);
@@ -195,7 +195,7 @@ void FixTempRescale::end_of_step()
 int FixTempRescale::modify_param(int narg, char **arg)
 {
   if (strcmp(arg[0],"temp") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify temp", error);
     if (tflag) {
       modify->delete_compute(id_temp);
       tflag = 0;
@@ -205,7 +205,7 @@ int FixTempRescale::modify_param(int narg, char **arg)
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0)
-      error->all(FLERR,"Could not find fix_modify temperature ID");
+      error->all(FLERR,"Could not find fix_modify temperature ID {}", arg[1]);
     temperature = modify->compute[icompute];
 
     if (temperature->tempflag == 0)
diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp
index ac5940c513..6b5b74c4e0 100644
--- a/src/fix_wall_reflect.cpp
+++ b/src/fix_wall_reflect.cpp
@@ -35,7 +35,7 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   nwall(0)
 {
-  if (narg < 4) error->all(FLERR,"Illegal fix wall/reflect command");
+  if (narg < 4) utils::missing_cmd_args(FLERR, "fix wall/reflect", error);
 
   // let child class process all args
 
@@ -53,7 +53,7 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
     if ((strcmp(arg[iarg],"xlo") == 0) || (strcmp(arg[iarg],"xhi") == 0) ||
         (strcmp(arg[iarg],"ylo") == 0) || (strcmp(arg[iarg],"yhi") == 0) ||
         (strcmp(arg[iarg],"zlo") == 0) || (strcmp(arg[iarg],"zhi") == 0)) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall/reflect command");
+      if (iarg+2 > narg) error->all(FLERR, "Illegal fix wall/reflect {} command: missing argument(s)", arg[iarg]);
 
       int newwall;
       if (strcmp(arg[iarg],"xlo") == 0) newwall = XLO;
@@ -86,26 +86,26 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"units") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal wall/reflect command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix wall/reflect units", error);
       if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
       else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
-      else error->all(FLERR,"Illegal fix wall/reflect command");
+      else error->all(FLERR,"Unknown fix wall/reflect units argument: {}", arg[iarg+1]);
       iarg += 2;
 
-    } else error->all(FLERR,"Illegal fix wall/reflect command");
+    } else error->all(FLERR,"Unknown fix wall/reflect keyword: {}", arg[iarg]);
   }
 
   // error check
 
-  if (nwall == 0) error->all(FLERR,"Illegal fix wall command");
+  if (nwall == 0) utils::missing_cmd_args(FLERR, "fix wall/reflect", error);
 
   for (int m = 0; m < nwall; m++) {
     if ((wallwhich[m] == XLO || wallwhich[m] == XHI) && domain->xperiodic)
-      error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension");
+      error->all(FLERR,"Cannot use fix wall/reflect in xperiodic dimension");
     if ((wallwhich[m] == YLO || wallwhich[m] == YHI) && domain->yperiodic)
-      error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension");
+      error->all(FLERR,"Cannot use fix wall/reflect in yperiodic dimension");
     if ((wallwhich[m] == ZLO || wallwhich[m] == ZHI) && domain->zperiodic)
-      error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension");
+      error->all(FLERR,"Cannot use fix wall/reflect in zperiodic dimension");
   }
 
   for (int m = 0; m < nwall; m++)
@@ -170,9 +170,9 @@ void FixWallReflect::init()
     if (wallstyle[m] != VARIABLE) continue;
     varindex[m] = input->variable->find(varstr[m]);
     if (varindex[m] < 0)
-      error->all(FLERR,"Variable name for fix wall/reflect does not exist");
+      error->all(FLERR,"Variable {} for fix wall/reflect does not exist", varstr[m]);
     if (!input->variable->equalstyle(varindex[m]))
-      error->all(FLERR,"Variable for fix wall/reflect is invalid style");
+      error->all(FLERR,"Variable {} for fix wall/reflect is invalid style", varstr[m]);
   }
 
   int nrigid = 0;
diff --git a/src/thermo.cpp b/src/thermo.cpp
index c3cd5adcf5..c4a914e3a3 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -498,14 +498,14 @@ bigint Thermo::lost_check()
 
 void Thermo::modify_params(int narg, char **arg)
 {
-  if (narg == 0) error->all(FLERR, "Illegal thermo_modify command");
+  if (narg == 0) utils::missing_cmd_args(FLERR, "thermo_modify", error);
 
   modified = 1;
 
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "temp") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify temp", error);
       if (index_temp < 0) error->all(FLERR, "Thermo style does not use temp");
       delete[] id_compute[index_temp];
       id_compute[index_temp] = utils::strdup(arg[iarg + 1]);
@@ -540,7 +540,7 @@ void Thermo::modify_params(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "press") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify press", error);
       if (index_press_scalar < 0 && index_press_vector < 0)
         error->all(FLERR, "Thermo style does not use press");
 
@@ -563,7 +563,7 @@ void Thermo::modify_params(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "lost") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify lost", error);
       if (strcmp(arg[iarg + 1], "ignore") == 0)
         lostflag = Thermo::IGNORE;
       else if (strcmp(arg[iarg + 1], "warn") == 0)
@@ -571,11 +571,11 @@ void Thermo::modify_params(int narg, char **arg)
       else if (strcmp(arg[iarg + 1], "error") == 0)
         lostflag = Thermo::ERROR;
       else
-        error->all(FLERR, "Illegal thermo_modify command");
+        error->all(FLERR, "Unknown thermo_modify lost argument: {}", arg[iarg + 1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "lost/bond") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify lost/bond", error);
       if (strcmp(arg[iarg + 1], "ignore") == 0)
         lostbond = Thermo::IGNORE;
       else if (strcmp(arg[iarg + 1], "warn") == 0)
@@ -583,11 +583,11 @@ void Thermo::modify_params(int narg, char **arg)
       else if (strcmp(arg[iarg + 1], "error") == 0)
         lostbond = Thermo::ERROR;
       else
-        error->all(FLERR, "Illegal thermo_modify command");
+        error->all(FLERR, "Unknown thermo_modify lost/bond argument: {}", arg[iarg + 1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "warn") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify warn", error);
       if (strcmp(arg[iarg + 1], "ignore") == 0)
         error->set_maxwarn(-1);
       else if (strcmp(arg[iarg + 1], "always") == 0)
@@ -604,18 +604,18 @@ void Thermo::modify_params(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "norm") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify norm", error);
       normuserflag = 1;
       normuser = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "flush") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify flush", error);
       flushflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "line") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify line", error);
       if (strcmp(arg[iarg + 1], "one") == 0)
         lineflag = ONELINE;
       else if (strcmp(arg[iarg + 1], "multi") == 0)
@@ -623,16 +623,16 @@ void Thermo::modify_params(int narg, char **arg)
       else if (strcmp(arg[iarg + 1], "yaml") == 0)
         lineflag = YAMLLINE;
       else
-        error->all(FLERR, "Illegal thermo_modify command");
+        error->all(FLERR, "Unknown thermo_modify line argument: {}", arg[iarg + 1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "colname") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify colname", error);
       if (strcmp(arg[iarg + 1], "default") == 0) {
         for (auto item : keyword_user) item.clear();
         iarg += 2;
       } else {
-        if (iarg + 3 > narg) error->all(FLERR, "Illegal thermo_modify command");
+        if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "thermo_modify colname", error);
         int icol = -1;
         if (utils::is_integer(arg[iarg + 1])) {
           icol = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
@@ -646,12 +646,12 @@ void Thermo::modify_params(int narg, char **arg)
           }
         }
         if ((icol < 0) || (icol >= nfield_initial))
-          error->all(FLERR, "Illegal thermo_modify command");
+          error->all(FLERR, "Invalid thermo_modify colname argument: {}", arg[iarg + 1]);
         keyword_user[icol] = arg[iarg + 2];
         iarg += 3;
       }
     } else if (strcmp(arg[iarg], "format") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify format", error);
 
       if (strcmp(arg[iarg + 1], "none") == 0) {
         format_line_user.clear();
@@ -663,7 +663,7 @@ void Thermo::modify_params(int narg, char **arg)
         continue;
       }
 
-      if (iarg + 3 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "thermo_modify format", error);
 
       if (strcmp(arg[iarg + 1], "line") == 0) {
         format_line_user = arg[iarg + 2];
@@ -692,13 +692,13 @@ void Thermo::modify_params(int narg, char **arg)
           }
         }
         if (icol < 0 || icol >= nfield_initial + 1)
-          error->all(FLERR, "Illegal thermo_modify command");
+          error->all(FLERR, "Invalid thermo_modify format argument: {}", arg[iarg + 1]);
         format_column_user[icol] = arg[iarg + 2];
       }
       iarg += 3;
 
     } else
-      error->all(FLERR, "Illegal thermo_modify command");
+      error->all(FLERR, "Unknown thermo_modify keyword: {}", arg[iarg]);
   }
 }
 

From 19e3af893f2ca522f12fb483d45f724e91311e09 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 16 Aug 2022 14:50:46 +0200
Subject: [PATCH 263/443] updated package detail documentation

---
 doc/src/Packages_details.rst | 21 +++++++++++++++------
 doc/src/angle_mesocnt.rst    |  2 +-
 2 files changed, 16 insertions(+), 7 deletions(-)

diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index 2880e138a9..649d9c7955 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -1544,11 +1544,18 @@ segments. Internal interactions within a NT and the van der Waals
 interaction between the tubes are described by a mesoscopic force field
 designed and parameterized based on the results of atomic-level
 molecular dynamics simulations. The description of the force field is
-provided in the papers listed below. This package contains two
-independent implementations of this model: :doc:`pair_style mesocnt
-<pair_mesocnt>` is a (minimal) C++ implementation, and :doc:`pair_style
-mesont/tpm <pair_mesont_tpm>` is a more general and feature rich
-implementation based on a Fortran library in the ``lib/mesont`` folder.
+provided in the papers listed below. 
+
+This package contains two independent implementations of this model:
+:doc:`pair_style mesont/tpm <pair_mesont_tpm>` is the original implemention
+of the model based on a Fortran library in the ``lib/mesont`` folder. The
+second implementation is given by the mesocnt styles (:doc:`bond_style mesocnt <bond_mesocnt>`, 
+:doc:`angle_style mesocnt <angle_mesocnt>` and :doc:`pair_style mesocnt <pair_mesocnt>`).
+The mesocnt implemenation has the same features as the original implementation with the
+addition of friction,
+but is directly implemented in C++, interfaces more cleanly with general LAMMPS
+functionality and is typically faster. It also doesn't require its own atom type
+and can be installed without any external libraries.
 
 **Download of potential files:**
 
@@ -1561,7 +1568,7 @@ from a web server when the package is installed for the first time.
 
 Maxim V. Shugaev (University of Virginia), Alexey N. Volkov (University of Alabama), Leonid V. Zhigilei (University of Virginia)
 
-**Author of the *mesocnt* pair style:**
+**Author of the *mesocnt* styles:**
 Philipp Kloza (U Cambridge)
 
 **Supporting info:**
@@ -1571,6 +1578,8 @@ Philipp Kloza (U Cambridge)
 * :doc:`atom_style mesont <atom_style>`
 * :doc:`pair_style mesont/tpm <pair_mesont_tpm>`
 * :doc:`compute mesont <compute_mesont>`
+* :doc:`bond_style mesocnt <bond_mesocnt>`
+* :doc:`angle_style mesocnt <angle_mesocnt>`
 * :doc:`pair_style mesocnt <pair_mesocnt>`
 * examples/PACKAGES/mesont
 * tools/mesont
diff --git a/doc/src/angle_mesocnt.rst b/doc/src/angle_mesocnt.rst
index fd2389e097..dcc3912cde 100644
--- a/doc/src/angle_mesocnt.rst
+++ b/doc/src/angle_mesocnt.rst
@@ -73,7 +73,7 @@ radian\^2 and :math:`K_\text{B}` is energy per radian.
 
 ----------
 
-In *buckling* mode, this angle style adds the *buckled* property to all atoms in the simulation, which is an integer flag indicating whether the bending angle at a given atom has exceeded :math:`\theta_\text{B}`. It can be accessed as an atomic variable, e.g. for custom dump commands, as *i_buckled*. 
+In *buckling* mode, this angle style adds the *buckled* property to all atoms in the simulation, which is an integer flag indicating whether the bending angle at a given atom has exceeded :math:`\Delta \theta_\text{B}`. It can be accessed as an atomic variable, e.g. for custom dump commands, as *i_buckled*. 
 
 Restrictions
 """"""""""""

From e14997c597534946a7a83ec8f1aa73e950647021 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 16 Aug 2022 16:07:37 +0200
Subject: [PATCH 264/443] added gl_init in mesocnt/viscous

---
 src/MESONT/pair_mesocnt_viscous.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 6da412d870..8475473cbd 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -752,6 +752,10 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
   memory->destroy(gamma_data);
   memory->destroy(phi_data);
   memory->destroy(usemi_data);
+  
+  // compute Gauss-Legendre quadrature nodes and weights
+  gl_init_nodes();
+  gl_init_weights();
 
   int ntypes = atom->ntypes;
   for (int i = 1; i <= ntypes; i++)

From 559ced986944bc92f57d8dd405b804c65792751d Mon Sep 17 00:00:00 2001
From: vpalkar <vpalkar@g.clemson.edu>
Date: Tue, 16 Aug 2022 16:52:19 -0400
Subject: [PATCH 265/443] updated error messages and test for region.cpp

---
 src/region.cpp                     | 27 +++++++++++++--------------
 unittest/commands/test_regions.cpp |  3 ++-
 2 files changed, 15 insertions(+), 15 deletions(-)

diff --git a/src/region.cpp b/src/region.cpp
index b533d45ea7..b61a5f8905 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -302,7 +302,7 @@ void Region::rotate(double &x, double &y, double &z, double angle)
 
 void Region::options(int narg, char **arg)
 {
-  if (narg < 0) error->all(FLERR, "Illegal region command");
+  if (narg < 0) utils::missing_cmd_args(FLERR, "region", error);
 
   // option defaults
 
@@ -316,46 +316,46 @@ void Region::options(int narg, char **arg)
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "units") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal region command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "region units", error);
       if (strcmp(arg[iarg + 1], "box") == 0)
         scaleflag = 0;
       else if (strcmp(arg[iarg + 1], "lattice") == 0)
         scaleflag = 1;
       else
-        error->all(FLERR, "Illegal region command");
+        error->all(FLERR, "Illegal region units: {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg], "side") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal region command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "region side", error); 
       if (strcmp(arg[iarg + 1], "in") == 0)
         interior = 1;
       else if (strcmp(arg[iarg + 1], "out") == 0)
         interior = 0;
       else
-        error->all(FLERR, "Illegal region command");
+        error->all(FLERR, "Illegal region side: {}", arg[iarg+1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "move") == 0) {
-      if (iarg + 4 > narg) error->all(FLERR, "Illegal region command");
+      if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "region move", error);
       if (strcmp(arg[iarg + 1], "NULL") != 0) {
         if (strstr(arg[iarg + 1], "v_") != arg[iarg + 1])
-          error->all(FLERR, "Illegal region command");
+          error->all(FLERR, "Illegal region move x displacement variable: {}", arg[iarg+1]);
         xstr = utils::strdup(&arg[iarg + 1][2]);
       }
       if (strcmp(arg[iarg + 2], "NULL") != 0) {
         if (strstr(arg[iarg + 2], "v_") != arg[iarg + 2])
-          error->all(FLERR, "Illegal region command");
+          error->all(FLERR, "Illegal region move y displacement variable: {}", arg[iarg+2]);
         ystr = utils::strdup(&arg[iarg + 2][2]);
       }
       if (strcmp(arg[iarg + 3], "NULL") != 0) {
         if (strstr(arg[iarg + 3], "v_") != arg[iarg + 3])
-          error->all(FLERR, "Illegal region command");
+          error->all(FLERR, "Illegal region move z displacement variable: {}", arg[iarg+3]);
         zstr = utils::strdup(&arg[iarg + 3][2]);
       }
       moveflag = 1;
       iarg += 4;
 
     } else if (strcmp(arg[iarg], "rotate") == 0) {
-      if (iarg + 8 > narg) error->all(FLERR, "Illegal region command");
+      if (iarg + 8 > narg) utils::missing_cmd_args(FLERR, "region rotate", error);
       if (strstr(arg[iarg + 1], "v_") != arg[iarg + 1]) error->all(FLERR, "Illegal region command");
       tstr = utils::strdup(&arg[iarg + 1][2]);
       point[0] = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
@@ -368,15 +368,14 @@ void Region::options(int narg, char **arg)
       iarg += 8;
 
     } else if (strcmp(arg[iarg], "open") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal region command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "region open", error);
       int iface = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
-      if (iface < 1 || iface > 6) error->all(FLERR, "Illegal region command");
+      if (iface < 1 || iface > 6) error->all(FLERR, "Illegal region open face index: {}", iface);
       // additional checks on valid face index are done by region classes
       open_faces[iface - 1] = 1;
       openflag = 1;
       iarg += 2;
-    } else
-      error->all(FLERR, "Illegal region command");
+    } else error->all(FLERR, "Illegal region command argument: {}", arg[iarg]);
   }
 
   // error check
diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp
index a021c6a338..36d251e542 100644
--- a/unittest/commands/test_regions.cpp
+++ b/unittest/commands/test_regions.cpp
@@ -203,7 +203,8 @@ TEST_F(RegionTest, DeathTests)
     TEST_FAILURE(".*ERROR: Illegal region cylinder axis: xx.*", command("region reg9 cylinder  xx 0 0 1 0 1 open 1 units box"););
 
     TEST_FAILURE(".*ERROR: Unrecognized region style 'xxx'.*", command("region new1 xxx"););
-    TEST_FAILURE(".*ERROR: Illegal region command.*", command("region new1 block 0 1"););
+    //TEST_FAILURE(".*ERROR: Illegal region command.*", command("region new1 block 0 1"););
+    TEST_FAILURE(".*ERROR: Illegal region command: missing argument\\(s\\).*", command("region new1 block 0 1"););
     TEST_FAILURE(".*ERROR: Delete region new3 does not exist.*", command("region new3 delete"););
 }
 

From 5cdc09d9c770c47dc659a6b26508e3444011f888 Mon Sep 17 00:00:00 2001
From: vpalkar <vpalkar@g.clemson.edu>
Date: Tue, 16 Aug 2022 16:59:12 -0400
Subject: [PATCH 266/443] updated region_intersect and region_union to use
 utils missing cmd args

---
 src/region_intersect.cpp | 2 +-
 src/region_union.cpp     | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp
index 8d3227ee95..9dd624e7be 100644
--- a/src/region_intersect.cpp
+++ b/src/region_intersect.cpp
@@ -27,7 +27,7 @@ RegIntersect::RegIntersect(LAMMPS *lmp, int narg, char **arg) :
 {
   nregion = 0;
 
-  if (narg < 5) error->all(FLERR, "Illegal region intersect {} arguments 5 expected");
+  if (narg < 5) utils::missing_cmd_args(FLERR, "region intersect", error);;
   int n = utils::inumeric(FLERR, arg[2], false, lmp);
   if (n < 2) error->all(FLERR, "Illegal region intersect n: {}", n);
   options(narg - (n + 3), &arg[n + 3]);
diff --git a/src/region_union.cpp b/src/region_union.cpp
index 0cf3f10c66..ebd1197d86 100644
--- a/src/region_union.cpp
+++ b/src/region_union.cpp
@@ -28,7 +28,7 @@ RegUnion::RegUnion(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg),
 {
   nregion = 0;
 
-  if (narg < 5) error->all(FLERR, "Illegal region union {} arguments 5 expected");
+  if (narg < 5) utils::missing_cmd_args(FLERR, "region union", error);;
   int n = utils::inumeric(FLERR, arg[2], false, lmp);
   if (n < 2) error->all(FLERR, "Illegal region union n: {}", n);
   options(narg - (n + 3), &arg[n + 3]);

From 0cac041ad40d18ac652c00809c8ce29ebb6d0a38 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Aug 2022 18:03:07 -0400
Subject: [PATCH 267/443] avoid segfault when using a custom format with too
 many format specifiers

---
 src/MPIIO/dump_custom_mpiio.cpp | 4 +++-
 src/dump_custom.cpp             | 3 ++-
 src/dump_local.cpp              | 3 ++-
 3 files changed, 7 insertions(+), 3 deletions(-)

diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp
index f07c1e19d6..678ee3dadd 100644
--- a/src/MPIIO/dump_custom_mpiio.cpp
+++ b/src/MPIIO/dump_custom_mpiio.cpp
@@ -231,10 +231,12 @@ void DumpCustomMPIIO::init_style()
   // lo priority = line, medium priority = int/float, hi priority = column
 
   auto words = utils::split_words(format);
-  if ((int) words.size() < nfield) error->all(FLERR, "Dump_modify format line is too short");
+  if ((int) words.size() < nfield)
+    error->all(FLERR, "Dump_modify format line is too short: {}", format);
 
   int i = 0;
   for (const auto &word : words) {
+    if (i >= nfield) break;
     delete[] vformat[i];
 
     if (format_column_user[i])
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 9389839aca..cd85671578 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -262,10 +262,11 @@ void DumpCustom::init_style()
 
   auto words = utils::split_words(format);
   if ((int) words.size() < nfield)
-    error->all(FLERR,"Dump_modify format line is too short");
+    error->all(FLERR,"Dump_modify format line is too short: {}", format);
 
   int i=0;
   for (const auto &word : words) {
+    if (i >= nfield) break;
     delete[] vformat[i];
 
     if (format_column_user[i])
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index 5fad243e74..bf26890b05 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -185,10 +185,11 @@ void DumpLocal::init_style()
 
   auto words = utils::split_words(format);
   if ((int) words.size() <  size_one)
-    error->all(FLERR,"Dump_modify format line is too short");
+    error->all(FLERR,"Dump_modify format line is too short: {}", format);
 
   int i=0;
   for (const auto &word : words) {
+    if (i >= size_one) break;
     delete[] vformat[i];
 
     if (format_column_user[i])

From 180e0125ce8a23812a1c5bbbf7b373b194d2fc5b Mon Sep 17 00:00:00 2001
From: Jiancheng Chen <2742581175@qq.com>
Date: Wed, 17 Aug 2022 08:38:43 +0800
Subject: [PATCH 268/443] Improved fix wall/reflect changes

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

diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp
index 6b5b74c4e0..27f3b41f8b 100644
--- a/src/fix_wall_reflect.cpp
+++ b/src/fix_wall_reflect.cpp
@@ -101,11 +101,11 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
 
   for (int m = 0; m < nwall; m++) {
     if ((wallwhich[m] == XLO || wallwhich[m] == XHI) && domain->xperiodic)
-      error->all(FLERR,"Cannot use fix wall/reflect in xperiodic dimension");
+      error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension x");
     if ((wallwhich[m] == YLO || wallwhich[m] == YHI) && domain->yperiodic)
-      error->all(FLERR,"Cannot use fix wall/reflect in yperiodic dimension");
+      error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension y");
     if ((wallwhich[m] == ZLO || wallwhich[m] == ZHI) && domain->zperiodic)
-      error->all(FLERR,"Cannot use fix wall/reflect in zperiodic dimension");
+      error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension z");
   }
 
   for (int m = 0; m < nwall; m++)

From fe8a7a3799b64180bb87e2142279d5f1ba7df46c Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Tue, 16 Aug 2022 20:29:12 -0500
Subject: [PATCH 269/443] Math replacements; code-block LAMMPS; clarity and
 parsing-friendly edits

---
 doc/src/compute_bond_local.rst           |  6 +-
 doc/src/compute_chunk_atom.rst           |  2 +-
 doc/src/compute_coord_atom.rst           |  4 +-
 doc/src/compute_entropy_atom.rst         |  4 +-
 doc/src/compute_global_atom.rst          | 44 ++++++-----
 doc/src/compute_group_group.rst          | 38 +++++-----
 doc/src/compute_gyration.rst             | 37 ++++-----
 doc/src/compute_gyration_chunk.rst       | 38 +++++-----
 doc/src/compute_gyration_shape.rst       | 60 ++++++++-------
 doc/src/compute_gyration_shape_chunk.rst | 59 ++++++++-------
 doc/src/compute_heat_flux.rst            | 58 ++++++++-------
 doc/src/compute_hexorder_atom.rst        |  4 +-
 doc/src/compute_hma.rst                  | 69 +++++++++--------
 doc/src/compute_improper.rst             | 14 ++--
 doc/src/compute_improper_local.rst       |  7 +-
 doc/src/compute_inertia_chunk.rst        | 33 ++++----
 doc/src/compute_ke.rst                   | 15 ++--
 doc/src/compute_ke_atom.rst              |  6 +-
 doc/src/compute_ke_atom_eff.rst          |  2 +-
 doc/src/compute_ke_eff.rst               |  8 +-
 doc/src/compute_ke_rigid.rst             | 17 +++--
 doc/src/compute_mesont.rst               | 17 ++---
 doc/src/compute_mliap.rst                | 39 +++++-----
 doc/src/compute_momentum.rst             |  7 +-
 doc/src/compute_msd.rst                  | 19 ++---
 doc/src/compute_msd_chunk.rst            | 44 ++++++-----
 doc/src/compute_msd_nongauss.rst         | 30 ++++----
 doc/src/compute_nbond_atom.rst           |  2 +-
 doc/src/compute_omega_chunk.rst          | 36 +++++----
 doc/src/compute_orientorder_atom.rst     | 95 ++++++++++++++----------
 doc/src/compute_pair.rst                 |  4 +-
 doc/src/compute_pair_local.rst           | 27 ++++---
 doc/src/compute_pe.rst                   | 14 ++--
 doc/src/compute_pe_atom.rst              | 19 ++---
 doc/src/compute_plasticity_atom.rst      | 17 +++--
 doc/src/compute_pressure.rst             | 72 ++++++++++--------
 doc/src/compute_pressure_uef.rst         |  8 +-
 doc/src/compute_property_atom.rst        | 36 ++++-----
 doc/src/compute_property_chunk.rst       | 29 +++++---
 doc/src/compute_property_local.rst       | 87 ++++++++++++++--------
 doc/src/compute_ptm_atom.rst             | 44 ++++++-----
 doc/src/compute_rdf.rst                  | 94 +++++++++++------------
 doc/src/set.rst                          |  4 +-
 43 files changed, 702 insertions(+), 567 deletions(-)

diff --git a/doc/src/compute_bond_local.rst b/doc/src/compute_bond_local.rst
index 468fcc710d..ed779d986e 100644
--- a/doc/src/compute_bond_local.rst
+++ b/doc/src/compute_bond_local.rst
@@ -123,7 +123,7 @@ directly.  The *set* keyword is used to identify the name of this
 other variable associated with theta.
 
 As an example, these commands can be added to the bench/in.rhodo
-script to compute the length\^2 of every bond in the system and
+script to compute the length\ :math:`^2` of every bond in the system and
 output the statistics in various ways:
 
 .. code-block:: LAMMPS
@@ -141,11 +141,11 @@ output the statistics in various ways:
    fix 10 all ave/histo 10 10 100 0 6 20 c_2[3] mode vector file tmp.histo
 
 The :doc:`dump local <dump>` command will output the energy, length,
-and length\^2 for every bond in the system.  The
+and length\ :math:`^2` for every bond in the system.  The
 :doc:`thermo_style <thermo_style>` command will print the average of
 those quantities via the :doc:`compute reduce <compute_reduce>` command
 with thermo output, and the :doc:`fix ave/histo <fix_ave_histo>`
-command will histogram the length\^2 values and write them to a file.
+command will histogram the length\ :math:`^2` values and write them to a file.
 
 ----------
 
diff --git a/doc/src/compute_chunk_atom.rst b/doc/src/compute_chunk_atom.rst
index 5a806aa6d5..cdb8b097c0 100644
--- a/doc/src/compute_chunk_atom.rst
+++ b/doc/src/compute_chunk_atom.rst
@@ -602,7 +602,7 @@ be used.  For non-orthogonal (triclinic) simulation boxes, only the
 *reduced* option may be used.
 
 A *box* value selects standard distance units as defined by the
-:doc:`units <units>` command (e.g., Ångströms for units = *real* or *metal*).
+:doc:`units <units>` command (e.g., Angstroms for units = *real* or *metal*).
 A *lattice* value means the distance units are in lattice spacings.
 The :doc:`lattice <lattice>` command must have been previously used to
 define the lattice spacing.  A *reduced* value means normalized
diff --git a/doc/src/compute_coord_atom.rst b/doc/src/compute_coord_atom.rst
index 54bdfbb2f6..cf50122d64 100644
--- a/doc/src/compute_coord_atom.rst
+++ b/doc/src/compute_coord_atom.rst
@@ -11,11 +11,11 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   compute ID group-ID coord/atom cstyle args ...
+   compute ID group-ID coord/atom style args ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * coord/atom = style name of this compute command
-* cstyle = *cutoff* or *orientorder*
+* style = *cutoff* or *orientorder*
 
   .. parsed-literal::
 
diff --git a/doc/src/compute_entropy_atom.rst b/doc/src/compute_entropy_atom.rst
index f733c00f97..b529bbf192 100644
--- a/doc/src/compute_entropy_atom.rst
+++ b/doc/src/compute_entropy_atom.rst
@@ -98,13 +98,13 @@ by the corresponding volume. This option can be useful when dealing with
 inhomogeneous systems such as those that have surfaces.
 
 Here are typical input parameters for fcc aluminum (lattice
-constant 4.05 Ångströms),
+constant 4.05 Angstroms),
 
 .. parsed-literal::
 
    compute 1 all entropy/atom 0.25 5.7 avg yes 3.7
 
-and for bcc sodium (lattice constant 4.23 Ångströms),
+and for bcc sodium (lattice constant 4.23 Angstroms),
 
 .. parsed-literal::
 
diff --git a/doc/src/compute_global_atom.rst b/doc/src/compute_global_atom.rst
index 1ee4abdde0..b013a6f270 100644
--- a/doc/src/compute_global_atom.rst
+++ b/doc/src/compute_global_atom.rst
@@ -6,7 +6,7 @@ compute global/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID style index input1 input2 ...
 
@@ -55,18 +55,20 @@ reference a global vector or array from a :doc:`compute <compute>` or
 :doc:`fix <fix>` or the evaluation of an vector-style
 :doc:`variable <variable>`.  Details are given below.
 
-The *index* value for an atom is used as a index I (from 1 to N) into
-the vector associated with each of the input values.  The Ith value
+The *index* value for an atom is used as an index :math:`I` (from 1 to
+:math:`N`, where :math:`N` is the number of atoms) into the vector
+associated with each of the input values.  The :math:`I`\ th value
 from the input vector becomes one output value for that atom.  If the
-atom is not in the specified group, or the index I < 1 or I > M, where
-M is the actual length of the input vector, then an output value of
-0.0 is assigned to the atom.
+atom is not in the specified group, or the index :math:`I < 1` or
+:math:`I > M`, where :math:`M` is the actual length of the input vector,
+then an output value of 0.0 is assigned to the atom.
 
 An example of how this command is useful, is in the context of
 "chunks" which are static or dynamic subsets of atoms.  The :doc:`compute chunk/atom <compute_chunk_atom>` command assigns unique chunk IDs
-to each atom.  It's output can be used as the *index* parameter for
+to each atom.  Its output can be used as the *index* parameter for
 this command.  Various other computes with "chunk" in their style
-name, such as :doc:`compute com/chunk <compute_com_chunk>` or :doc:`compute msd/chunk <compute_msd_chunk>`, calculate properties for each
+name, such as :doc:`compute com/chunk <compute_com_chunk>` or
+:doc:`compute msd/chunk <compute_msd_chunk>`, calculate properties for each
 chunk.  The output of these commands are global vectors or arrays,
 with one or more values per chunk, and can be used as input values for
 this command.  This command will then assign the global chunk value to
@@ -102,17 +104,18 @@ they work.
 Note that for input values from a compute or fix, the bracketed index
 I can be specified using a wildcard asterisk with the index to
 effectively specify multiple values.  This takes the form "\*" or "\*n"
-or "n\*" or "m\*n".  If N = the size of the vector (for *mode* = scalar)
+or "m\*" or "m\*n".  If :math:`N` is the size of the vector
+(for *mode* = scalar)
 or the number of columns in the array (for *mode* = vector), then an
-asterisk with no numeric values means all indices from 1 to N.  A
-leading asterisk means all indices from 1 to n (inclusive).  A
-trailing asterisk means all indices from n to N (inclusive).  A middle
-asterisk means all indices from m to n (inclusive).
+asterisk with no numeric values means all indices from 1 to :math:`N`.
+A leading asterisk means all indices from 1 to n (inclusive).  A
+trailing asterisk means all indices from m to :math:`N` (inclusive).
+A middle asterisk means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual columns of the array
-had been listed one by one.  E.g. these 2 compute global/atom commands
-are equivalent, since the :doc:`compute com/chunk <compute_com_chunk>`
-command creates a global array with 3 columns:
+had been listed one by one. For example, the following two compute global/atom
+commands are equivalent, since the :doc:`compute com/chunk <compute_com_chunk>`
+command creates a global array with three columns:
 
 .. code-block:: LAMMPS
 
@@ -124,14 +127,14 @@ command creates a global array with 3 columns:
 ----------
 
 This section explains the *index* parameter.  Note that it must
-reference per-atom values, as contrasted with the *input* values which
+reference per-atom values, as contrasted with the *input* values, which
 must reference global values.
 
 Note that all of these options generate floating point values.  When
 they are used as an index into the specified input vectors, they
 simple rounded down to convert the value to integer indices.  The
-final values should range from 1 to N (inclusive), since they are used
-to access values from N-length vectors.
+final values should range from 1 to :math:`N` (inclusive), since they are used
+to access values from :math:`N`-length vectors.
 
 If *index* begins with "c\_", a compute ID must follow which has been
 previously defined in the input script.  The compute must generate
@@ -177,7 +180,8 @@ global vector or array.  See the individual :doc:`compute <compute>` doc
 page for details.  If no bracketed integer is appended, the vector
 calculated by the compute is used.  If a bracketed integer is
 appended, the Ith column of the array calculated by the compute is
-used.  Users can also write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.  See the discussion above for how
+used.  Users can also write code for their own compute styles and
+:doc:`add them to LAMMPS <Modify>`.  See the discussion above for how
 I can be specified with a wildcard asterisk to effectively specify
 multiple values.
 
diff --git a/doc/src/compute_group_group.rst b/doc/src/compute_group_group.rst
index d361bc806d..87e855ae1e 100644
--- a/doc/src/compute_group_group.rst
+++ b/doc/src/compute_group_group.rst
@@ -6,7 +6,7 @@ compute group/group command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID group/group group2-ID keyword value ...
 
@@ -102,19 +102,20 @@ frequently.
 
    If you have a bonded system, then the settings of
    :doc:`special_bonds <special_bonds>` command can remove pairwise
-   interactions between atoms in the same bond, angle, or dihedral.  This
-   is the default setting for the :doc:`special_bonds <special_bonds>`
-   command, and means those pairwise interactions do not appear in the
-   neighbor list.  Because this compute uses a neighbor list, it also
-   means those pairs will not be included in the group/group interaction.
-   This does not apply when using long-range coulomb interactions
-   (\ *coul/long*, *coul/msm*, *coul/wolf* or similar.  One way to get
-   around this would be to set special_bond scaling factors to very tiny
-   numbers that are not exactly zero (e.g. 1.0e-50). Another workaround
-   is to write a dump file, and use the :doc:`rerun <rerun>` command to
-   compute the group/group interactions for snapshots in the dump file.
-   The rerun script can use a :doc:`special_bonds <special_bonds>` command
-   that includes all pairs in the neighbor list.
+   interactions between atoms in the same bond, angle, or dihedral.  This is
+   the default setting for the :doc:`special_bonds <special_bonds>` command,
+   and means those pairwise interactions do not appear in the neighbor list.
+   Because this compute uses a neighbor list, it also means those pairs will
+   not be included in the group/group interaction.  This does not apply when
+   using long-range Coulomb interactions
+   (\ *coul/long*, *coul/msm*, *coul/wolf* or similar).  One way to get
+   around this would be to set *special_bond* scaling factors to very tiny
+   numbers that are not exactly zero (e.g., :math:`1.0 \times 10^{-50}`).
+   Another workaround would be to write a dump file and use the
+   :doc:`rerun <rerun>` command to compute the group/group interactions for
+   snapshots in the dump file. The rerun script can use a
+   :doc:`special_bonds <special_bonds>` command that includes all pairs in the
+   neighbor list.
 
 If you desire a breakdown of the interactions into a pairwise and
 Kspace component, simply invoke the compute twice with the appropriate
@@ -132,20 +133,21 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the energy) and a global
-vector of length 3 (force), which can be accessed by indices 1-3.
+vector of length 3 (force), which can be accessed by indices 1--3.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 Both the scalar and vector values calculated by this compute are
-"extensive".  The scalar value will be in energy :doc:`units <units>`.
+"extensive."  The scalar value will be in energy :doc:`units <units>`.
 The vector values will be in force :doc:`units <units>`.
 
 Restrictions
 """"""""""""
 
 Not all pair styles can be evaluated in a pairwise mode as required by
-this compute.  For example, 3-body and other many-body potentials,
+this compute.  For example, three-body and other many-body potentials,
 such as :doc:`Tersoff <pair_tersoff>` and
 :doc:`Stillinger-Weber <pair_sw>` cannot be used.  :doc:`EAM <pair_eam>`
 potentials will re-use previously computed embedding term contributions,
diff --git a/doc/src/compute_gyration.rst b/doc/src/compute_gyration.rst
index 18c46f4772..5610dd1d98 100644
--- a/doc/src/compute_gyration.rst
+++ b/doc/src/compute_gyration.rst
@@ -6,7 +6,7 @@ compute gyration command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID gyration
 
@@ -23,51 +23,54 @@ Examples
 Description
 """""""""""
 
-Define a computation that calculates the radius of gyration Rg of the
+Define a computation that calculates the radius of gyration :math:`R_g` of the
 group of atoms, including all effects due to atoms passing through
 periodic boundaries.
 
-Rg is a measure of the size of the group of atoms, and is computed as
-the square root of the Rg\^2 value in this formula
+:math:`R_g` is a measure of the size of the group of atoms, and is computed as
+the square root of the :math:`R_g^2` value in this formula
 
 .. math::
 
- {R_g}^2 = \frac{1}{M} \sum_i m_i (r_i - r_{cm})^2
+   R_g^2 = \frac{1}{M} \sum_i m_i (r_i - r_{\text{cm}})^2
 
-where :math:`M` is the total mass of the group, :math:`r_{cm}` is the
+where :math:`M` is the total mass of the group, :math:`r_{\text{cm}}` is the
 center-of-mass position of the group, and the sum is over all atoms in
 the group.
 
-A :math:`{R_g}^2` tensor, stored as a 6-element vector, is also calculated
+A :math:`R_g^2` tensor, stored as a 6-element vector, is also calculated
 by this compute.  The formula for the components of the tensor is the
-same as the above formula, except that :math:`(r_i - r_{cm})^2` is replaced
-by :math:`(r_{i,x} - r_{cm,x}) \cdot (r_{i,y} - r_{cm,y})` for the xy component,
-and so on.  The 6 components of the vector are ordered xx, yy, zz, xy, xz, yz.
-Note that unlike the scalar :math:`R_g`, each of the 6 values of the tensor
+same as the above formula, except that :math:`(r_i - r_{\text{cm}})^2` is
+replaced by
+:math:`(r_{i,x} - r_{\text{cm},x}) \cdot (r_{i,y} - r_{\text{cm},y})` for the
+:math:`xy` component, and so on.  The six components of the vector are ordered
+:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
+Note that unlike the scalar :math:`R_g`, each of the six values of the tensor
 is effectively a "squared" value, since the cross-terms may be negative
-and taking a sqrt() would be invalid.
+and taking a square root would be invalid.
 
 .. note::
 
    The coordinates of an atom contribute to :math:`R_g` in "unwrapped" form,
-   by using the image flags associated with each atom.  See the :doc:`dump custom <dump>` command for a discussion of "unwrapped" coordinates.
+   by using the image flags associated with each atom.  See the
+   :doc:`dump custom <dump>` command for a discussion of "unwrapped" coordinates.
    See the Atoms section of the :doc:`read_data <read_data>` command for a
    discussion of image flags and how they are set for each atom.  You can
-   reset the image flags (e.g. to 0) before invoking this compute by
+   reset the image flags (e.g., to 0) before invoking this compute by
    using the :doc:`set image <set>` command.
 
 Output info
 """""""""""
 
 This compute calculates a global scalar (:math:`R_g`) and a global vector of
-length 6 (:math:`{R_g}^2` tensor), which can be accessed by indices 1-6.  These
+length 6 (:math:`R_g^2` tensor), which can be accessed by indices 1--6.  These
 values can be used by any command that uses a global scalar value or
 vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The scalar and vector values calculated by this compute are
-"intensive".  The scalar and vector values will be in distance and
-distance\^2 :doc:`units <units>` respectively.
+"intensive."  The scalar and vector values will be in distance and
+distance\ :math:`^2` :doc:`units <units>`, respectively.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_gyration_chunk.rst b/doc/src/compute_gyration_chunk.rst
index 0255d4f95a..e7517cdbcd 100644
--- a/doc/src/compute_gyration_chunk.rst
+++ b/doc/src/compute_gyration_chunk.rst
@@ -6,7 +6,7 @@ compute gyration/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID gyration/chunk chunkID keyword value ...
 
@@ -31,28 +31,31 @@ Examples
 Description
 """""""""""
 
-Define a computation that calculates the radius of gyration Rg for
+Define a computation that calculates the radius of gyration :math:`R_g` for
 multiple chunks of atoms.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
+In LAMMPS, chunks are collections of atoms defined by a
+:doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the :doc:`compute chunk/atom <compute_chunk_atom>` and :doc:`Howto chunk <Howto_chunk>`
+molecule or atoms in a spatial bin.
+See the :doc:`compute chunk/atom <compute_chunk_atom>` and
+:doc:`Howto chunk <Howto_chunk>`
 doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
-This compute calculates the radius of gyration Rg for each chunk,
+This compute calculates the radius of gyration :math:`R_g` for each chunk,
 which includes all effects due to atoms passing through periodic
 boundaries.
 
-Rg is a measure of the size of a chunk, and is computed by this
+:math:`R_g` is a measure of the size of a chunk, and is computed by the
 formula
 
 .. math::
 
- {R_g}^2 = \frac{1}{M} \sum_i m_i (r_i - r_{cm})^2
+   R_g^2 = \frac{1}{M} \sum_i m_i (r_i - r_{\text{cm}})^2
 
-where :math:`M` is the total mass of the chunk, :math:`r_{cm}` is
+where :math:`M` is the total mass of the chunk, :math:`r_{\text{cm}}` is
 the center-of-mass position of the chunk, and the sum is over all atoms in the
 chunk.
 
@@ -64,13 +67,13 @@ thus also not contribute to this calculation.  You can specify the
 "all" group for this command if you simply want to include atoms with
 non-zero chunk IDs.
 
-If the *tensor* keyword is specified, then the scalar Rg value is not
-calculated, but an Rg tensor is instead calculated for each chunk.
+If the *tensor* keyword is specified, then the scalar :math:`R_g` value is not
+calculated, but an :math:`R_g` tensor is instead calculated for each chunk.
 The formula for the components of the tensor is the same as the above
-formula, except that :math:`(r_i - r_{cm})^2` is replaced by
-:math:`(r_{i,x} - r_{cm,x}) \cdot (r_{i,y} - r_{cm,y})` for the xy
-component, and so on.  The 6 components of the tensor are
-ordered xx, yy, zz, xy, xz, yz.
+formula, except that :math:`(r_i - r_{\text{cm}})^2` is replaced by
+:math:`(r_{i,x} - r_{\text{cm},x}) \cdot (r_{i,y} - r_{\text{cm},y})` for the
+:math:`xy` component, and so on.  The six components of the tensor are
+ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 .. note::
 
@@ -79,7 +82,7 @@ ordered xx, yy, zz, xy, xz, yz.
    command for a discussion of "unwrapped" coordinates.
    See the Atoms section of the :doc:`read_data <read_data>` command for a
    discussion of image flags and how they are set for each atom.  You can
-   reset the image flags (e.g. to 0) before invoking this compute by
+   reset the image flags (e.g., to 0) before invoking this compute by
    using the :doc:`set image <set>` command.
 
 The simplest way to output the results of the compute gyration/chunk
@@ -98,8 +101,9 @@ Output info
 This compute calculates a global vector if the *tensor* keyword is not
 specified and a global array if it is.  The length of the vector or
 number of rows in the array = the number of chunks *Nchunk* as
-calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  If the *tensor* keyword
-is specified, the global array has 6 columns.  The vector or array can
+calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>`
+command.  If the *tensor* keyword is specified, the global array has six
+columns.  The vector or array can
 be accessed by any command that uses global values from a compute as
 input.  See the :doc:`Howto output <Howto_output>` page for an
 overview of LAMMPS output options.
diff --git a/doc/src/compute_gyration_shape.rst b/doc/src/compute_gyration_shape.rst
index 8eee14e787..892677b0ba 100644
--- a/doc/src/compute_gyration_shape.rst
+++ b/doc/src/compute_gyration_shape.rst
@@ -6,7 +6,7 @@ compute gyration/shape command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID gyration/shape compute-ID
 
@@ -28,30 +28,33 @@ Define a computation that calculates the eigenvalues of the gyration tensor of a
 group of atoms and three shape parameters. The computation includes all effects
 due to atoms passing through periodic boundaries.
 
-The three computed shape parameters are the asphericity, b, the acylindricity, c,
-and the relative shape anisotropy, k:
+The three computed shape parameters are the asphericity, :math:`b`,
+the acylindricity, :math:`c`, and the relative shape anisotropy, :math:`k`,
+viz.,
 
 .. math::
 
- c = & l_z - 0.5(l_y+l_x) \\
- b = & l_y - l_x \\
- k = & \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2}
+ b &= l_z - \frac12(l_y+l_x) \\
+ c &= l_y - l_x \\
+ k &= \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2}
 
-where :math:`l_x` <= :math:`l_y` <= :math:`l_z` are the three eigenvalues of the gyration tensor. A general description
-of these parameters is provided in :ref:`(Mattice) <Mattice1>` while an application to polymer systems
+where :math:`l_x \le l_y \le l_z` are the three eigenvalues of the gyration
+tensor. A general description of these parameters is provided in
+:ref:`(Mattice) <Mattice1>` while an application to polymer systems
 can be found in :ref:`(Theodorou) <Theodorou1>`.
-The asphericity  is always non-negative and zero only when the three principal
-moments are equal. This zero condition is met when the distribution of particles
-is spherically symmetric (hence the name asphericity) but also whenever the particle
-distribution is symmetric with respect to the three coordinate axes, e.g.,
-when the particles are distributed uniformly on a cube, tetrahedron or other Platonic
-solid. The acylindricity is always non-negative and zero only when the two principal
-moments are equal. This zero condition is met when the distribution of particles is
-cylindrically symmetric (hence the name, acylindricity), but also whenever the particle
-distribution is symmetric with respect to the two coordinate axes, e.g., when the
-particles are distributed uniformly on a regular prism. the relative shape anisotropy
-is bounded between zero (if all points are spherically symmetric) and one
-(if all points lie on a line).
+The asphericity is always non-negative and zero only when the three principal
+moments are equal. This zero condition is met when the distribution of
+particles is spherically symmetric (hence the name asphericity) but also
+whenever the particle distribution is symmetric with respect to the three
+coordinate axes (e.g., when the particles are distributed uniformly on a cube,
+tetrahedron or other Platonic solid). The acylindricity is always non-negative
+and zero only when the two principal moments are equal. This zero condition is
+met when the distribution of particles is cylindrically symmetric (hence the
+name, acylindricity), but also whenever the particle distribution is symmetric
+with respect to the two coordinate axes (e.g., when the
+particles are distributed uniformly on a regular prism).
+The relative shape anisotropy is bounded between zero (if all points are
+spherically symmetric) and one (if all points lie on a line).
 
 .. note::
 
@@ -60,22 +63,23 @@ is bounded between zero (if all points are spherically symmetric) and one
    See the :doc:`dump custom <dump>` command for a discussion of "unwrapped"
    coordinates. See the Atoms section of the :doc:`read_data <read_data>`
    command for a discussion of image flags and how they are set for each
-   atom.  You can reset the image flags (e.g. to 0) before invoking this
+   atom.  You can reset the image flags (e.g., to 0) before invoking this
    compute by using the :doc:`set image <set>` command.
 
 Output info
 """""""""""
 
-This compute calculates a global vector of
-length 6, which can be accessed by indices 1-6. The first three values are the
-eigenvalues of the gyration tensor followed by the asphericity, the acylindricity
-and the relative shape anisotropy.  The computed values can be used by any command
-that uses global  vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+This compute calculates a global vector of length 6, which can be accessed by
+indices 1--6. The first three values are the eigenvalues of the gyration tensor
+followed by the asphericity, the acylindricity and the relative shape
+anisotropy.  The computed values can be used by any command that uses global
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The vector values calculated by this compute are
-"intensive".  The first five vector values will be in
-distance\^2 :doc:`units <units>` while the sixth one is dimensionless.
+"intensive."  The first five vector values will be in
+distance\ :math:`2` :doc:`units <units>` while the sixth one is dimensionless.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_gyration_shape_chunk.rst b/doc/src/compute_gyration_shape_chunk.rst
index f9d9df8db0..2bf8c970e9 100644
--- a/doc/src/compute_gyration_shape_chunk.rst
+++ b/doc/src/compute_gyration_shape_chunk.rst
@@ -6,7 +6,7 @@ compute gyration/shape/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID gyration/shape/chunk compute-ID
 
@@ -28,28 +28,32 @@ Define a computation that calculates the eigenvalues of the gyration tensor and
 three shape parameters of multiple chunks of atoms. The computation includes
 all effects due to atoms passing through periodic boundaries.
 
-The three computed shape parameters are the asphericity, b, the acylindricity, c,
-and the relative shape anisotropy, k:
+The three computed shape parameters are the asphericity, :math:`b`,
+the acylindricity, :math:`c`, and the relative shape anisotropy, :math:`k`,
+viz.,
 
 .. math::
 
- c = & l_z - 0.5(l_y+l_x) \\
- b = & l_y - l_x \\
- k = & \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2}
+ b &= l_z - \frac12(l_y+l_x) \\
+ c &= l_y - l_x \\
+ k &= \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2}
 
-where :math:`l_x` <= :math:`l_y` <= :math:`l_z` are the three eigenvalues of the gyration tensor. A general description
-of these parameters is provided in :ref:`(Mattice) <Mattice2>` while an application to polymer systems
-can be found in :ref:`(Theodorou) <Theodorou2>`. The asphericity  is always non-negative and zero
-only when the three principal moments are equal. This zero condition is met when the distribution
-of particles is spherically symmetric (hence the name asphericity) but also whenever the particle
-distribution is symmetric with respect to the three coordinate axes, e.g.,
-when the particles are distributed uniformly on a cube, tetrahedron or other Platonic
-solid. The acylindricity is always non-negative and zero only when the two principal
-moments are equal. This zero condition is met when the distribution of particles is
-cylindrically symmetric (hence the name, acylindricity), but also whenever the particle
-distribution is symmetric with respect to the two coordinate axes, e.g., when the
-particles are distributed uniformly on a regular prism. the relative shape anisotropy
-is bounded between zero (if all points are spherically symmetric) and one
+where :math:`l_x \le l_y \le l_z` are the three eigenvalues of the gyration
+tensor. A general description of these parameters is provided in
+:ref:`(Mattice) <Mattice2>` while an application to polymer systems
+can be found in :ref:`(Theodorou) <Theodorou2>`. The asphericity is always
+non-negative and zero only when the three principal moments are equal.
+This zero condition is met when the distribution of particles is spherically
+symmetric (hence the name asphericity) but also whenever the particle
+distribution is symmetric with respect to the three coordinate axes (e.g.,
+when the particles are distributed uniformly on a cube, tetrahedron, or other
+Platonic solid). The acylindricity is always non-negative and zero only when
+the two principal moments are equal. This zero condition is met when the
+distribution of particles is cylindrically symmetric (hence the name,
+acylindricity), but also whenever the particle distribution is symmetric with
+respect to the two coordinate axes (e.g., when the particles are distributed
+uniformly on a regular prism). The relative shape anisotropy
+is bounded between 0 (if all points are spherically symmetric) and 1
 (if all points lie on a line).
 
 The tensor keyword must be specified in the compute gyration/chunk command.
@@ -61,22 +65,23 @@ The tensor keyword must be specified in the compute gyration/chunk command.
    See the :doc:`dump custom <dump>` command for a discussion of "unwrapped"
    coordinates. See the Atoms section of the :doc:`read_data <read_data>`
    command for a discussion of image flags and how they are set for each
-   atom.  You can reset the image flags (e.g. to 0) before invoking this
+   atom.  You can reset the image flags (e.g., to 0) before invoking this
    compute by using the :doc:`set image <set>` command.
 
 Output info
 """""""""""
 
 This compute calculates a global array with six columns,
-which can be accessed by indices 1-6. The first three columns are the
-eigenvalues of the gyration tensor followed by the asphericity, the acylindricity
-and the relative shape anisotropy.  The computed values can be used by any command
-that uses global array values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+which can be accessed by indices 1--6. The first three columns are the
+eigenvalues of the gyration tensor followed by the asphericity, the
+acylindricity and the relative shape anisotropy.  The computed values can be
+used by any command that uses global array values from a compute as input.
+See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
+output options.
 
 The array calculated by this compute is
-"intensive".  The first five columns will be in
-distance\^2 :doc:`units <units>` while the sixth one is dimensionless.
+"intensive."  The first five columns will be in
+distance\ :math:`^2` :doc:`units <units>` while the sixth one is dimensionless.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_heat_flux.rst b/doc/src/compute_heat_flux.rst
index 56975adc70..4302ecddb8 100644
--- a/doc/src/compute_heat_flux.rst
+++ b/doc/src/compute_heat_flux.rst
@@ -6,7 +6,7 @@ compute heat/flux command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID heat/flux ke-ID pe-ID stress-ID
 
@@ -28,13 +28,13 @@ Description
 
 Define a computation that calculates the heat flux vector based on
 contributions from atoms in the specified group.  This can be used by
-itself to measure the heat flux through a set of atoms (e.g. a region
+itself to measure the heat flux through a set of atoms (e.g., a region
 between two thermostatted reservoirs held at different temperatures),
 or to calculate a thermal conductivity using the equilibrium
 Green-Kubo formalism.
 
 For other non-equilibrium ways to compute a thermal conductivity, see
-the :doc:`Howto kappa <Howto_kappa>` doc page..  These include use of
+the :doc:`Howto kappa <Howto_kappa>` doc page.  These include use of
 the :doc:`fix thermal/conductivity <fix_thermal_conductivity>` command
 for the Muller-Plathe method.  Or the :doc:`fix heat <fix_heat>` command
 which can add or subtract heat from groups of atoms.
@@ -52,12 +52,12 @@ third calculates per-atom stress (\ *stress-ID*\ ).
    (or any group whose atoms are superset of the atoms in this compute's
    group).  LAMMPS does not check for this.
 
-In case of two-body interactions, the heat flux is defined as:
+In case of two-body interactions, the heat flux :math:`\mathbf{J}` is defined as
 
 .. math::
    \mathbf{J} &= \frac{1}{V} \left[ \sum_i e_i \mathbf{v}_i - \sum_{i} \mathbf{S}_{i} \mathbf{v}_i \right] \\
    &= \frac{1}{V} \left[ \sum_i e_i \mathbf{v}_i + \sum_{i<j} \left( \mathbf{F}_{ij} \cdot \mathbf{v}_j \right) \mathbf{r}_{ij} \right] \\
-   &= \frac{1}{V} \left[ \sum_i e_i \mathbf{v}_i + \frac{1}{2} \sum_{i<j} \left( \mathbf{F}_{ij} \cdot \left(\mathbf{v}_i + \mathbf{v}_j \right)  \right) \mathbf{r}_{ij} \right]
+   &= \frac{1}{V} \left[ \sum_i e_i \mathbf{v}_i + \frac{1}{2} \sum_{i<j} \bigl( \mathbf{F}_{ij} \cdot \left(\mathbf{v}_i + \mathbf{v}_j \right) \bigr) \mathbf{r}_{ij} \right]
 
 :math:`e_i` in the first term of the equation
 is the per-atom energy (potential and kinetic).
@@ -68,12 +68,12 @@ See :doc:`compute stress/atom <compute_stress_atom>`
 and :doc:`compute centroid/stress/atom <compute_stress_atom>`
 for possible definitions of atomic stress :math:`\mathbf{S}_i`
 in the case of bonded and many-body interactions.
-The tensor multiplies :math:`\mathbf{v}_i` as a 3x3 matrix-vector multiply
+The tensor multiplies :math:`\mathbf{v}_i` by a :math:`3\times3` matrix
 to yield a vector.
-Note that as discussed below, the 1/:math:`{V}` scaling factor in the
-equation for :math:`\mathbf{J}` is NOT included in the calculation performed by
-these computes; you need to add it for a volume appropriate to the atoms
-included in the calculation.
+Note that as discussed below, the :math:`1/V` scaling factor in the
+equation for :math:`\mathbf{J}` is **not** included in the calculation
+performed by these computes; you need to add it for a volume appropriate to the
+atoms included in the calculation.
 
 .. note::
 
@@ -103,7 +103,7 @@ included in the calculation.
    contribution when computed via :doc:`compute stress/atom <compute_stress_atom>`
    are highly unphysical and should not be used.
 
-The Green-Kubo formulas relate the ensemble average of the
+The Green--Kubo formulas relate the ensemble average of the
 auto-correlation of the heat flux :math:`\mathbf{J}`
 to the thermal conductivity :math:`\kappa`:
 
@@ -112,17 +112,18 @@ to the thermal conductivity :math:`\kappa`:
 
 ----------
 
-The heat flux can be output every so many timesteps (e.g. via the
+The heat flux can be output every so many timesteps (e.g., via the
 :doc:`thermo_style custom <thermo_style>` command).  Then as a
 post-processing operation, an auto-correlation can be performed, its
-integral estimated, and the Green-Kubo formula above evaluated.
+integral estimated, and the Green--Kubo formula above evaluated.
 
 The :doc:`fix ave/correlate <fix_ave_correlate>` command can calculate
 the auto-correlation.  The trap() function in the
 :doc:`variable <variable>` command can calculate the integral.
 
-An example LAMMPS input script for solid Ar is appended below.  The
-result should be: average conductivity ~0.29 in W/mK.
+An example LAMMPS input script for solid argon is appended below.  The
+result should be an average conductivity
+:math:`\approx 0.29~\mathrm{W/m \cdot K}`.
 
 ----------
 
@@ -130,22 +131,22 @@ Output info
 """""""""""
 
 This compute calculates a global vector of length 6.
-The first 3 components are the :math:`x`, :math:`y`, :math:`z`
-components of the full heat flux vector,
-i.e. (:math:`J_x`, :math:`J_y`, :math:`J_z`).
-The next 3 components are the :math:`x`, :math:`y`, :math:`z` components
-of just the convective portion of the flux, i.e. the
-first term in the equation for :math:`\mathbf{J}`.
-Each component can be
-accessed by indices 1-6. These values can be used by any command that
-uses global vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+The first three components are the :math:`x`, :math:`y`, and :math:`z`
+components of the full heat flux vector
+(i.e., :math:`J_x`, :math:`J_y`, and :math:`J_z`).
+The next three components are the :math:`x`, :math:`y`, and :math:`z`
+components of just the convective portion of the flux (i.e., the
+first term in the equation for :math:`\mathbf{J}`).
+Each component can be accessed by indices 1--6. These values can be used by any
+command that uses global vector values from a compute as input.
+See the :doc:`Howto output <Howto_output>` documentation for an overview of
+LAMMPS output options.
 
-The vector values calculated by this compute are "extensive", meaning
+The vector values calculated by this compute are "extensive," meaning
 they scale with the number of atoms in the simulation.  They can be
 divided by the appropriate volume to get a flux, which would then be
 an "intensive" value, meaning independent of the number of atoms in
-the simulation.  Note that if the compute is "all", then the
+the simulation.  Note that if the compute is "all," then the
 appropriate volume to divide by is the simulation box volume.
 However, if a sub-group is used, it should be the volume containing
 those atoms.
@@ -172,6 +173,9 @@ none
 
 ----------
 
+Example Input File
+------------------
+
 .. code-block:: LAMMPS
 
    # Sample LAMMPS input script for thermal conductivity of solid Ar
diff --git a/doc/src/compute_hexorder_atom.rst b/doc/src/compute_hexorder_atom.rst
index 8b8bc3f4d0..1fb8113a89 100644
--- a/doc/src/compute_hexorder_atom.rst
+++ b/doc/src/compute_hexorder_atom.rst
@@ -6,7 +6,7 @@ compute hexorder/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID hexorder/atom keyword values ...
 
@@ -102,7 +102,7 @@ Output info
 
 This compute calculates a per-atom array with 2 columns, giving the
 real and imaginary parts :math:`q_n`, a complex number restricted to the
-unit disk of the complex plane i.e. :math:`Re(q_n)^2 + Im(q_n)^2 <= 1`.
+unit disk of the complex plane (i.e., :math:`\Re(q_n)^2 + \Im(q_n)^2 \le 1`).
 
 These values can be accessed by any command that uses per-atom values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
diff --git a/doc/src/compute_hma.rst b/doc/src/compute_hma.rst
index e9c3133ebb..8c0c958ae5 100644
--- a/doc/src/compute_hma.rst
+++ b/doc/src/compute_hma.rst
@@ -6,20 +6,23 @@ compute hma command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID hma temp-ID keyword ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * hma = style name of this compute command
 * temp-ID = ID of fix that specifies the set temperature during canonical simulation
-* keyword = *anharmonic* *u* *p Pharm* *cv*
+* one or more keywords or keyword/argument pairs must be appended
+* keyword = *anharmonic* or *u* or *p* or *cv*
 
 .. parsed-literal::
 
      *anharmonic* = compute will return anharmonic property values
      *u* = compute will return potential energy
-     *p* = compute will return pressure.  the following keyword must be the difference between the harmonic pressure and lattice pressure as described below
+     *p* value = Pharm = compute will return pressure
+        Pharm = difference between the harmonic pressure and lattice pressure
+                as described below
      *cv* = compute will return the heat capacity
 
 Examples
@@ -74,44 +77,48 @@ A detailed description of this method can be found in (:ref:`Moustafa <hma-Moust
 
 .. math::
 
-   \left< U\right>_{HMA} = \frac{d}{2} (N-1) k_B T  + \left< U + \frac{1}{2} F\bullet\Delta r \right>
+   \left< U\right>_\text{HMA} = \frac{d}{2} (N-1) k_B T  + \left< U + \frac{1}{2} \vec F\cdot\Delta \vec r \right>
 
 where :math:`N` is the number of atoms in the system, :math:`k_B` is Boltzmann's
-constant, :math:`T` is the temperature, :math:`d` is the
-dimensionality of the system (2 or 3 for 2d/3d), :math:`F\bullet\Delta r` is the sum of dot products of the
-atomic force vectors and displacement (from lattice sites) vectors, and :math:`U` is the sum of
-pair, bond, angle, dihedral, improper, kspace (long-range), and fix energies.
+constant, :math:`T` is the temperature, :math:`d` is the dimensionality of the
+system (2 or 3 for 2d/3d), :math:`\vec F\cdot\Delta\vec r` is the sum of dot
+products of the atomic force vectors and displacement (from lattice sites)
+vectors, and :math:`U` is the sum of pair, bond, angle, dihedral, improper,
+kspace (long-range), and fix energies.
 
 The pressure is computed by the formula:
 
 .. math::
 
-   \left< P\right>_{HMA} = \Delta \hat P + \left< P_{vir} + \frac{\beta \Delta \hat P - \rho}{d(N-1)} F\bullet\Delta r \right>
+   \left< P\right>_{HMA} = \Delta \hat P + \left< P_\text{vir}
+   + \frac{\beta \Delta \hat P - \rho}{d(N-1)} \vec F\cdot\Delta \vec r \right>
 
-where :math:`\rho` is the number density of the system, :math:`\Delta \hat P` is the
-difference between the harmonic and lattice pressure, :math:`P_{vir}` is
-the virial pressure computed as the sum of pair, bond, angle, dihedral,
-improper, kspace (long-range), and fix contributions to the force on each
-atom, and :math:`k_B=1/k_B T`.  Although the method will work for any value of :math:`\Delta \hat P`
+where :math:`\rho` is the number density of the system, :math:`\Delta \hat P`
+is the difference between the harmonic and lattice pressure,
+:math:`P_\text{vir}` is the virial pressure computed as the sum of pair, bond,
+angle, dihedral, improper, kspace (long-range), and fix contributions to the
+force on each atom, and :math:`k_B=1/k_B T`.  Although the method will work for
+any value of :math:`\Delta \hat P`
 specified (use pressure :doc:`units <units>`), the precision of the resultant
 pressure is sensitive to :math:`\Delta \hat P`; the precision tends to be
-best when :math:`\Delta \hat P` is the actual the difference between the lattice
-pressure and harmonic pressure.
+best when :math:`\Delta \hat P` is the actual the difference between the
+lattice pressure and harmonic pressure.
 
 .. math::
 
-   \left<C_V \right>_{HMA} = \frac{d}{2} (N-1) k_B + \frac{1}{k_B T^2} \left( \left<
-   U_{HMA}^2 \right> - \left<U_{HMA}\right>^2 \right) + \frac{1}{4 T}
-   \left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right>
+   \left<C_V \right>_\text{HMA} = \frac{d}{2} (N-1) k_B
+    + \frac{1}{k_B T^2} \left( \left<U_\text{HMA}^2 \right>
+                         - \left<U_\text{HMA}\right>^2 \right) + \frac{1}{4 T}
+   \left<\vec F\cdot\Delta\vec r + \Delta r \cdot\Phi\cdot \Delta\vec r\right>
 
 where :math:`\Phi` is the Hessian matrix. The compute hma command
 computes the full expression for :math:`C_V` except for the
-:math:`\left<U_{HMA}^2\right>^2` in the variance term, which can be obtained by
-passing the *u* keyword; you must add this extra contribution to the :math:`C_V`
-value reported by this compute.  The variance term can cause significant
-round-off error when computing :math:`C_V`.  To address this, the *anharmonic*
-keyword can be passed and/or the output format can be specified with more
-digits.
+:math:`\left<U_\text{HMA}\right>^2` in the variance term, which can be obtained
+by passing the *u* keyword; you must add this extra contribution to the
+:math:`C_V` value reported by this compute.  The variance term can cause
+significant round-off error when computing :math:`C_V`.  To address this, the
+*anharmonic* keyword can be passed and/or the output format can be specified
+with more digits.
 
 .. code-block:: LAMMPS
 
@@ -124,8 +131,10 @@ When using this keyword, the compute must be first active (it must be included
 via a :doc:`thermo_style custom <thermo_style>` 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 (:doc:`fix nvt <fix_nh>`) or
-Berendsen (:doc:`fix temp/berendsen <fix_temp_berendsen>`) thermostat used for the simulation. While using this command, Langevin thermostat
+The temp-ID specified with compute hma command should be same as the fix-ID of
+the Nose--Hoover (:doc:`fix nvt <fix_nh>`) or
+Berendsen (:doc:`fix temp/berendsen <fix_temp_berendsen>`) thermostat used for
+the simulation. While using this command, the Langevin thermostat
 (:doc:`fix langevin <fix_langevin>`)
 should be avoided as its extra forces interfere with the HMA implementation.
 
@@ -160,10 +169,10 @@ Output info
 
 This compute calculates a global vector that includes the n properties
 requested as arguments to the command (the potential energy, pressure and/or heat
-capacity).  The elements of the vector can be accessed by indices 1-n by any
+capacity).  The elements of the vector can be accessed by indices 1--n by any
 command that uses global vector values as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output options.
 
-The vector values calculated by this compute are "extensive".  The
+The vector values calculated by this compute are "extensive."  The
 scalar value will be in energy :doc:`units <units>`.
 
 Restrictions
@@ -180,7 +189,7 @@ Related commands
 :doc:`compute pe <compute_pe>`, :doc:`compute pressure <compute_pressure>`
 
 :doc:`dynamical matrix <dynamical_matrix>` provides a finite difference
-formulation of the hessian provided by Pair's single_hessian, which is used by
+formulation of the Hessian provided by Pair's single_hessian, which is used by
 this compute.
 
 Default
diff --git a/doc/src/compute_improper.rst b/doc/src/compute_improper.rst
index 2d6684b240..75e944d8d2 100644
--- a/doc/src/compute_improper.rst
+++ b/doc/src/compute_improper.rst
@@ -6,7 +6,7 @@ compute improper command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID improper
 
@@ -34,11 +34,13 @@ total energy contributed by one or more of the hybrid sub-styles.
 Output info
 """""""""""
 
-This compute calculates a global vector of length N where N is the
-number of sub_styles defined by the :doc:`improper_style hybrid <improper_style>` command.  which can be accessed by indices
-1-N.  These values can be used by any command that uses global scalar
-or vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+This compute calculates a global vector of length :math:`N`, where :math:`N` is
+the number of sub_styles defined by the
+:doc:`improper_style hybrid <improper_style>` command.
+These styles can be accessed by the indices 1 through :math:`N`.
+These values can be used by any command that uses global scalar or vector
+values from a compute as input.  See the :doc:`Howto output <Howto_output>`
+page for an overview of LAMMPS output options.
 
 The vector values are "extensive" and will be in energy
 :doc:`units <units>`.
diff --git a/doc/src/compute_improper_local.rst b/doc/src/compute_improper_local.rst
index 3a849bf20c..5377b60baa 100644
--- a/doc/src/compute_improper_local.rst
+++ b/doc/src/compute_improper_local.rst
@@ -6,7 +6,7 @@ compute improper/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID improper/local value1 value2 ...
 
@@ -40,7 +40,7 @@ the individual improper styles listed on
 
 The local data stored by this command is generated by looping over all
 the atoms owned on a processor and their impropers.  An improper will
-only be included if all 4 atoms in the improper are in the specified
+only be included if all four atoms in the improper are in the specified
 compute group.
 
 Note that as atoms migrate from processor to processor, there will be
@@ -69,7 +69,8 @@ array is the number of impropers.  If a single keyword is specified, a
 local vector is produced.  If two or more keywords are specified, a
 local array is produced where the number of columns = the number of
 keywords.  The vector or array can be accessed by any command that
-uses local values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+uses local values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The output for *chi* will be in degrees.
diff --git a/doc/src/compute_inertia_chunk.rst b/doc/src/compute_inertia_chunk.rst
index 42f5725d92..74f59dd7a7 100644
--- a/doc/src/compute_inertia_chunk.rst
+++ b/doc/src/compute_inertia_chunk.rst
@@ -6,7 +6,7 @@ compute inertia/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID inertia/chunk chunkID
 
@@ -27,16 +27,20 @@ Description
 Define a computation that calculates the inertia tensor for multiple
 chunks of atoms.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
+In LAMMPS, chunks are collections of atoms defined by a
+:doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the :doc:`compute chunk/atom <compute_chunk_atom>` and :doc:`Howto chunk <Howto_chunk>`
+molecule or atoms in a spatial bin.  See the
+:doc:`compute chunk/atom <compute_chunk_atom>` and
+:doc:`Howto chunk <Howto_chunk>`
 doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
-This compute calculates the 6 components of the symmetric inertia
-tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz.  The
-calculation includes all effects due to atoms passing through periodic
+This compute calculates the six components of the symmetric inertia
+tensor for each chunk, ordered
+:math:`I_{xx},I_{yy},I_{zz},I_{xy},I_{yz},I_{xz}`.
+The calculation includes all effects due to atoms passing through periodic
 boundaries.
 
 Note that only atoms in the specified group contribute to the
@@ -55,7 +59,8 @@ non-zero chunk IDs.
    of "unwrapped" coordinates.  See the Atoms section of the
    :doc:`read_data <read_data>` command for a discussion of image flags and
    how they are set for each atom.  You can reset the image flags
-   (e.g. to 0) before invoking this compute by using the :doc:`set image <set>` command.
+   (e.g., to 0) before invoking this compute by using the
+   :doc:`set image <set>` command.
 
 The simplest way to output the results of the compute inertia/chunk
 calculation to a file is to use the :doc:`fix ave/time <fix_ave_time>`
@@ -71,14 +76,16 @@ Output info
 """""""""""
 
 This compute calculates a global array where the number of rows = the
-number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns =
-6 for the 6 components of the inertia tensor for each chunk, ordered
-as listed above.  These values can be accessed by any command that
-uses global array values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+number of chunks *Nchunk* as calculated by the specified
+:doc:`compute chunk/atom <compute_chunk_atom>` command.
+The number of columns is 6, one for each of the 6 components of the inertia
+tensor for each chunk, ordered as listed above.  These values can be accessed
+by any command that uses global array values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The array values are "intensive".  The array values will be in
-mass\*distance\^2 :doc:`units <units>`.
+The array values are "intensive."  The array values will be in
+mass\*distance\ :math:`^2` :doc:`units <units>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_ke.rst b/doc/src/compute_ke.rst
index 786f17b1d8..4eb07b920c 100644
--- a/doc/src/compute_ke.rst
+++ b/doc/src/compute_ke.rst
@@ -6,7 +6,7 @@ compute ke command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ke
 
@@ -27,7 +27,8 @@ Define a computation that calculates the translational kinetic energy
 of a group of particles.
 
 The kinetic energy of each particle is computed as :math:`\frac{1}{2} m
-v^2`, where *m* and *v* are the mass and velocity of the particle.
+v^2`, where *m* and *v* are the mass and velocity of the particle,
+respectively.
 
 There is a subtle difference between the quantity calculated by this
 compute and the kinetic energy calculated by the *ke* or *etotal*
@@ -38,10 +39,10 @@ formula above.  For thermodynamic output, the *ke* keyword infers
 kinetic energy from the temperature of the system with
 :math:`\frac{1}{2} k_B T` of energy for each degree of freedom.  For the
 default temperature computation via the :doc:`compute temp
-<compute_temp>` command, these are the same.  But different computes
-that calculate temperature can subtract out different non-thermal
-components of velocity and/or include different degrees of freedom
-(translational, rotational, etc).
+<compute_temp>` command, these are the same.
+However, different computes that calculate temperature can subtract out
+different non-thermal components of velocity and/or include different degrees
+of freedom (translational, rotational, etc.).
 
 Output info
 """""""""""
@@ -51,7 +52,7 @@ can be used by any command that uses a global scalar value from a
 compute as input.  See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "extensive".  The
+The scalar value calculated by this compute is "extensive."  The
 scalar value will be in energy :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_ke_atom.rst b/doc/src/compute_ke_atom.rst
index 277b6ea6d6..34a5ab4073 100644
--- a/doc/src/compute_ke_atom.rst
+++ b/doc/src/compute_ke_atom.rst
@@ -6,7 +6,7 @@ compute ke/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ke/atom
 
@@ -26,8 +26,8 @@ Description
 Define a computation that calculates the per-atom translational
 kinetic energy for each atom in a group.
 
-The kinetic energy is simply 1/2 m v\^2, where m is the mass and v is
-the velocity of each atom.
+The kinetic energy is simply :math:`\frac12 m v^2`, where :math:`m` is the mass
+and :math:`v` is the velocity of each atom.
 
 The value of the kinetic energy will be 0.0 for atoms not in the
 specified compute group.
diff --git a/doc/src/compute_ke_atom_eff.rst b/doc/src/compute_ke_atom_eff.rst
index 4587632818..fa186225bd 100644
--- a/doc/src/compute_ke_atom_eff.rst
+++ b/doc/src/compute_ke_atom_eff.rst
@@ -6,7 +6,7 @@ compute ke/atom/eff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ke/atom/eff
 
diff --git a/doc/src/compute_ke_eff.rst b/doc/src/compute_ke_eff.rst
index 233352ba7a..8e49d25cbe 100644
--- a/doc/src/compute_ke_eff.rst
+++ b/doc/src/compute_ke_eff.rst
@@ -6,7 +6,7 @@ compute ke/eff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ke/eff
 
@@ -29,9 +29,9 @@ group of eFF particles (nuclei and electrons), as modeled with the
 
 The kinetic energy for each nucleus is computed as :math:`\frac{1}{2} m
 v^2` and the kinetic energy for each electron is computed as
-:math:`\frac{1}{2}(m_e v^2 + \frac{3}{4} m_e s^2)`, where *m*
-corresponds to the nuclear mass, :math:`m_e` to the electron mass, *v*
-to the translational velocity of each particle, and *s* to the radial
+:math:`\frac{1}{2}(m_e v^2 + \frac{3}{4} m_e s^2)`, where :math:`m`
+corresponds to the nuclear mass, :math:`m_e` to the electron mass, :math:`v`
+to the translational velocity of each particle, and :math:`s` to the radial
 velocity of the electron, respectively.
 
 There is a subtle difference between the quantity calculated by this
diff --git a/doc/src/compute_ke_rigid.rst b/doc/src/compute_ke_rigid.rst
index 680b1a60fc..b3e446daf6 100644
--- a/doc/src/compute_ke_rigid.rst
+++ b/doc/src/compute_ke_rigid.rst
@@ -6,7 +6,7 @@ compute ke/rigid command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ke/rigid fix-ID
 
@@ -25,11 +25,13 @@ Description
 """""""""""
 
 Define a computation that calculates the translational kinetic energy
-of a collection of rigid bodies, as defined by one of the :doc:`fix rigid <fix_rigid>` command variants.
+of a collection of rigid bodies, as defined by one of the
+:doc:`fix rigid <fix_rigid>` command variants.
 
-The kinetic energy of each rigid body is computed as 1/2 M Vcm\^2,
-where M is the total mass of the rigid body, and Vcm is its
-center-of-mass velocity.
+The kinetic energy of each rigid body is computed as
+:math:`\frac12 M V_\text{cm}^2`,
+where :math:`M` is the total mass of the rigid body, and :math:`V_\text{cm}`
+is its center-of-mass velocity.
 
 The *fix-ID* should be the ID of one of the :doc:`fix rigid <fix_rigid>`
 commands which defines the rigid bodies.  The group specified in the
@@ -42,10 +44,11 @@ Output info
 
 This compute calculates a global scalar (the summed KE of all the
 rigid bodies).  This value can be used by any command that uses a
-global scalar value from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+global scalar value from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "extensive".  The
+The scalar value calculated by this compute is "extensive."  The
 scalar value will be in energy :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_mesont.rst b/doc/src/compute_mesont.rst
index c396a33dbc..0569155134 100644
--- a/doc/src/compute_mesont.rst
+++ b/doc/src/compute_mesont.rst
@@ -6,30 +6,29 @@ compute mesont command
 Syntax
 """"""
 
+.. code-block:: LAMMPS
 
-.. parsed-literal::
-
-   compute ID group-ID mesont mode
+   compute ID group-ID mesont style
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * mesont = style name of the compute command
-* mode = one of estretch, ebend, etube (see details below)
+* style = *estretch* or *ebend* or *etube*
 
 Examples
 """"""""
 
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute 1 all mesont estretch
 
 Description
 """""""""""
 
-These computes define computations for the stretching (estretch), bending
-(ebend), and intertube (etube) per-node (atom) and total energies. The
-evaluated value is selected by a parameter passed to the compute: estretch,
-ebend, etube.
+These computes define computations for the stretching (*estretch*), bending
+(*ebend*), and intertube (*etube*) per-node (atom) and total energies. The
+evaluated value is selected by the style parameter passed to the compute
+(*estretch*, *ebend*,or *etube*).
 
 Output info
 """""""""""
diff --git a/doc/src/compute_mliap.rst b/doc/src/compute_mliap.rst
index 350f4c800c..6abd3e5a6b 100644
--- a/doc/src/compute_mliap.rst
+++ b/doc/src/compute_mliap.rst
@@ -36,10 +36,10 @@ Description
 """""""""""
 
 Compute style *mliap* provides a general interface to the gradient
-of machine-learning interatomic potentials w.r.t. model parameters.
+of machine-learning interatomic potentials with respect to model parameters.
 It is used primarily for calculating the gradient of energy, force, and
-stress components w.r.t. model parameters, which is useful when training
-:doc:`mliap pair_style <pair_mliap>` models to match target data.
+stress components with respect to model parameters, which is useful when
+training :doc:`mliap pair_style <pair_mliap>` models to match target data.
 It provides separate
 definitions of the interatomic potential functional form (*model*)
 and the geometric quantities that characterize the atomic positions
@@ -58,8 +58,8 @@ The compute *mliap* command must be followed by two keywords
 
 The *model* keyword is followed by the model style (*linear*,
 *quadratic* or *mliappy*).  The *mliappy* model is only available if
-LAMMPS is built with the *mliappy* python module. There are
-:ref:`specific installation instructions <mliap>` for that.
+LAMMPS is built with the *mliappy* Python module. There are
+:ref:`specific installation instructions <mliap>` for that module.
 
 The *descriptor* keyword is followed by a descriptor style, and
 additional arguments.  The compute currently supports two descriptor
@@ -79,13 +79,13 @@ described in detail there.
    must match the value of *nelems* in the descriptor file.
 
 Compute *mliap* calculates a global array containing gradient information.
-The number of columns in the array is :math:`nelems \times nparams + 1`.
-The first row of the array contain the derivative of potential energy w.r.t. to
-each parameter and each element. The last six rows
+The number of columns in the array is *nelems* :math:`\times` *nparams* + 1.
+The first row of the array contain the derivative of potential energy with
+respect to. to each parameter and each element. The last six rows
 of the array contain the corresponding derivatives of the
 virial stress tensor, listed in Voigt notation: *pxx*, *pyy*, *pzz*,
-*pyz*, *pxz*, *pxy*. In between the energy and stress rows are
-the 3\*\ *N* rows containing the derivatives of the force components.
+*pyz*, *pxz*, and *pxy*. In between the energy and stress rows are
+the :math:`3N` rows containing the derivatives of the force components.
 See section below on output for a detailed description of how
 rows and columns are ordered.
 
@@ -107,19 +107,19 @@ layout in the global array.
 
 The optional keyword *gradgradflag* controls how the force
 gradient is calculated. A value of 1 requires that the model provide
-the matrix of double gradients of energy w.r.t. both parameters
+the matrix of double gradients of energy with respect to both parameters
 and descriptors. For the linear and quadratic models this matrix is
 sparse and so is easily calculated and stored. For other models, this
 matrix may be prohibitively expensive to calculate and store.
 A value of 0 requires that the descriptor provide the derivative
-of the descriptors w.r.t. the position of every neighbor atom.
+of the descriptors with respect to the position of every neighbor atom.
 This is not optimal for linear and quadratic models, but may be
 a better choice for more complex models.
 
 Atoms not in the group do not contribute to this compute.
 Neighbor atoms not in the group do not contribute to this compute.
 The neighbor list needed to compute this quantity is constructed each
-time the calculation is performed (i.e. each time a snapshot of atoms
+time the calculation is performed (i.e., each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently.
 
@@ -144,17 +144,20 @@ too frequently.
 Output info
 """""""""""
 
-Compute *mliap* evaluates a global array.
-The columns are arranged into
+Compute *mliap* evaluates a global array.  The columns are arranged into
 *nelems* blocks, listed in order of element *I*\ . Each block
 contains one column for each of the *nparams* model parameters.
 A final column contains the corresponding energy, force component
 on an atom, or virial stress component. The rows of the array appear
 in the following order:
 
-* 1 row: Derivatives of potential energy w.r.t. each parameter of each element.
-* 3\*\ *N* rows: Derivatives of force components. x, y, and z components of force on atom *i* appearing in consecutive rows. The atoms are sorted based on atom ID.
-* 6 rows: Derivatives of virial stress tensor  w.r.t. each parameter of each element. The ordering of the rows follows Voigt notation: *pxx*, *pyy*, *pzz*, *pyz*, *pxz*, *pxy*.
+* 1 row: Derivatives of potential energy with respect to each parameter of each element.
+* :math:`3N` rows: Derivatives of force components; the *x*, *y*, and *z*
+  components of the force on atom *i* appear in consecutive rows. The atoms are
+  sorted based on atom ID.
+* 6 rows: Derivatives of the virial stress tensor with respect to each
+  parameter of each element. The ordering of the rows follows Voigt notation:
+  *pxx*, *pyy*, *pzz*, *pyz*, *pxz*, *pxy*.
 
 These values can be accessed by any command that uses a global array
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
diff --git a/doc/src/compute_momentum.rst b/doc/src/compute_momentum.rst
index 40d2f527f5..59215c889b 100644
--- a/doc/src/compute_momentum.rst
+++ b/doc/src/compute_momentum.rst
@@ -6,7 +6,7 @@ compute momentum command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID momentum
 
@@ -24,7 +24,8 @@ Description
 """""""""""
 
 Define a computation that calculates the translational momentum *p*
-of a group of particles.  It is computed as the sum :math:`\vec{p} = \sum_i m_i \cdot \vec{v}_i`
+of a group of particles.  It is computed as the sum
+:math:`\vec{p} = \sum_i m_i \cdot \vec{v}_i`
 over all particles in the compute group, where *m* and *v* are
 the mass and velocity vector of the particle, respectively.
 
@@ -36,7 +37,7 @@ length 3. This value can be used by any command that uses a global
 vector value from a compute as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The vector value calculated by this compute is "extensive". The vector
+The vector value calculated by this compute is "extensive." The vector
 value will be in mass\*velocity :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_msd.rst b/doc/src/compute_msd.rst
index 6e89cc59c1..77694ca8fc 100644
--- a/doc/src/compute_msd.rst
+++ b/doc/src/compute_msd.rst
@@ -6,7 +6,7 @@ compute msd command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID msd keyword values ...
 
@@ -34,12 +34,13 @@ Description
 Define a computation that calculates the mean-squared displacement
 (MSD) of the group of atoms, including all effects due to atoms
 passing through periodic boundaries.  For computation of the non-Gaussian
-parameter of mean-squared displacement, see the :doc:`compute msd/nongauss <compute_msd_nongauss>` command.
+parameter of mean-squared displacement, see the
+:doc:`compute msd/nongauss <compute_msd_nongauss>` command.
 
-A vector of four quantities is calculated by this compute.  The first 3
-elements of the vector are the squared dx,dy,dz displacements, summed
-and averaged over atoms in the group.  The fourth element is the total
-squared displacement, i.e. (dx\*dx + dy\*dy + dz\*dz), summed and
+A vector of four quantities is calculated by this compute.  The first three
+elements of the vector are the squared *dx*, *dy*, and *dz* displacements,
+summed and averaged over atoms in the group.  The fourth element is the total
+squared displacement (i.e., :math:`dx^2 + dy^2 + dz^2`), summed and
 averaged over atoms in the group.
 
 The slope of the mean-squared displacement (MSD) versus time is
@@ -100,12 +101,12 @@ Output info
 """""""""""
 
 This compute calculates a global vector of length 4, which can be
-accessed by indices 1-4 by any command that uses global vector values
+accessed by indices 1--4 by any command that uses global vector values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
-The vector values are "intensive".  The vector values will be in
-distance\^2 :doc:`units <units>`.
+The vector values are "intensive."  The vector values will be in
+distance\ :math:`^2` :doc:`units <units>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_msd_chunk.rst b/doc/src/compute_msd_chunk.rst
index ed13a32b7c..6be5196782 100644
--- a/doc/src/compute_msd_chunk.rst
+++ b/doc/src/compute_msd_chunk.rst
@@ -6,7 +6,7 @@ compute msd/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID msd/chunk chunkID
 
@@ -27,19 +27,21 @@ Description
 Define a computation that calculates the mean-squared displacement
 (MSD) for multiple chunks of atoms.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
+In LAMMPS, chunks are collections of atoms defined by a
+:doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the :doc:`compute chunk/atom <compute_chunk_atom>` and :doc:`Howto chunk <Howto_chunk>`
+molecule or atoms in a spatial bin.  See the
+:doc:`compute chunk/atom <compute_chunk_atom>` and
+:doc:`Howto chunk <Howto_chunk>`
 doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
 Four quantities are calculated by this compute for each chunk.  The
-first 3 quantities are the squared dx,dy,dz displacements of the
-center-of-mass.  The fourth component is the total squared displacement,
-i.e. (dx\*dx + dy\*dy + dz\*dz) of the center-of-mass.  These
-calculations include all effects due to atoms passing through periodic
-boundaries.
+first 3 quantities are the squared *dx*, *dy*, and *dz* displacements of the
+center-of-mass.  The fourth component is the total squared displacement
+(i.e., :math:`dx^2 + dy^2 + dz^2`) of the center-of-mass.  These calculations
+include all effects due to atoms passing through periodic boundaries.
 
 Note that only atoms in the specified group contribute to the
 calculation.  The :doc:`compute chunk/atom <compute_chunk_atom>` command
@@ -58,12 +60,14 @@ compute command was first invoked.
 
 .. note::
 
-   The number of chunks *Nchunk* calculated by the :doc:`compute chunk/atom <compute_chunk_atom>` command must remain constant each
-   time this compute is invoked, so that the displacement for each chunk
+   The number of chunks *Nchunk* calculated by the
+   :doc:`compute chunk/atom <compute_chunk_atom>` command must remain constant
+   each time this compute is invoked, so that the displacement for each chunk
    from its original position can be computed consistently.  If *Nchunk*
    does not remain constant, an error will be generated.  If needed, you
-   can enforce a constant *Nchunk* by using the *nchunk once* or *ids
-   once* options when specifying the :doc:`compute chunk/atom <compute_chunk_atom>` command.
+   can enforce a constant *Nchunk* by using the *nchunk once* or *ids once*
+   options when specifying the :doc:`compute chunk/atom <compute_chunk_atom>`
+   command.
 
 .. note::
 
@@ -84,7 +88,8 @@ compute command was first invoked.
    "unwrapped" coordinates.  See the Atoms section of the
    :doc:`read_data <read_data>` command for a discussion of image flags and
    how they are set for each atom.  You can reset the image flags
-   (e.g. to 0) before invoking this compute by using the :doc:`set image <set>` command.
+   (e.g., to 0) before invoking this compute by using the
+   :doc:`set image <set>` command.
 
 .. note::
 
@@ -109,14 +114,15 @@ Output info
 """""""""""
 
 This compute calculates a global array where the number of rows = the
-number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns =
-4 for dx,dy,dz and the total displacement.  These values can be
-accessed by any command that uses global array values from a compute
-as input.  See the :doc:`Howto output <Howto_output>` page for an
+number of chunks *Nchunk* as calculated by the specified
+:doc:`compute chunk/atom <compute_chunk_atom>` command.
+The number of columns = 4 for *dx*, *dy*, *dz*, and the total displacement.
+These values can be accessed by any command that uses global array values from
+a compute as input.  See the :doc:`Howto output <Howto_output>` page for an
 overview of LAMMPS output options.
 
-The array values are "intensive".  The array values will be in
-distance\^2 :doc:`units <units>`.
+The array values are "intensive."  The array values will be in
+distance\ :math:`^2` :doc:`units <units>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_msd_nongauss.rst b/doc/src/compute_msd_nongauss.rst
index 1658d26f93..16c4e0b06c 100644
--- a/doc/src/compute_msd_nongauss.rst
+++ b/doc/src/compute_msd_nongauss.rst
@@ -6,7 +6,7 @@ compute msd/nongauss command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID msd/nongauss keyword values ...
 
@@ -35,21 +35,21 @@ Define a computation that calculates the mean-squared displacement
 including all effects due to atoms passing through periodic boundaries.
 
 A vector of three quantities is calculated by this compute.  The first
-element of the vector is the total squared dx,dy,dz displacements
-drsquared = (dx\*dx + dy\*dy + dz\*dz) of atoms, and the second is the
-fourth power of these displacements drfourth = (dx\*dx + dy\*dy +
-dz\*dz)\*(dx\*dx + dy\*dy + dz\*dz), summed and averaged over atoms in the
-group.  The third component is the nonGaussian diffusion parameter NGP =
-3\*drfourth/(5\*drsquared\*drsquared), i.e.
+element of the vector is the total squared displacement,
+:math:`dr^2 = dx^2 + dy^2 + dz^2`, of the atoms, and the second is the
+fourth power of these displacements, :math:`dr^4 = (dx^2 + dy^2 + dz^2)^2`,
+summed and averaged over atoms in the group.  The third component is the
+non-Gaussian diffusion parameter NGP,
 
 .. math::
 
- NGP(t) = 3<(r(t)-r(0))^4>/(5<(r(t)-r(0))^2>^2) - 1
+   \text{NGP}(t) = \frac{3\left\langle(r(t)-r(0))^4\right\rangle}
+                        {5\left\langle(r(t)-r(0))^2\right\rangle^2} - 1.
 
 The NGP is a commonly used quantity in studies of dynamical
-heterogeneity.  Its minimum theoretical value (-0.4) occurs when all
-atoms have the same displacement magnitude.  NGP=0 for Brownian
-diffusion, while NGP > 0 when some mobile atoms move faster than
+heterogeneity.  Its minimum theoretical value :math:`(-0.4)` occurs when all
+atoms have the same displacement magnitude.  :math:`\text{NGP}=0` for Brownian
+diffusion, while :math:`\text{NGP} > 0` when some mobile atoms move faster than
 others.
 
 If the *com* option is set to *yes* then the effect of any drift in
@@ -63,13 +63,13 @@ Output info
 """""""""""
 
 This compute calculates a global vector of length 3, which can be
-accessed by indices 1-3 by any command that uses global vector values
+accessed by indices 1--3 by any command that uses global vector values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
-The vector values are "intensive".  The first vector value will be in
-distance\^2 :doc:`units <units>`, the second is in distance\^4 units, and
-the third is dimensionless.
+The vector values are "intensive."  The first vector value will be in
+distance\ :math:`^2` :doc:`units <units>`, the second is in
+distance\ :math:`^4` units, and the third is dimensionless.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_nbond_atom.rst b/doc/src/compute_nbond_atom.rst
index e86986287f..0e53de3e49 100644
--- a/doc/src/compute_nbond_atom.rst
+++ b/doc/src/compute_nbond_atom.rst
@@ -6,7 +6,7 @@ compute nbond/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID nbond/atom
 
diff --git a/doc/src/compute_omega_chunk.rst b/doc/src/compute_omega_chunk.rst
index 90baf9e2b3..8c32d6491e 100644
--- a/doc/src/compute_omega_chunk.rst
+++ b/doc/src/compute_omega_chunk.rst
@@ -6,7 +6,7 @@ compute omega/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID omega/chunk chunkID
 
@@ -27,18 +27,23 @@ Description
 Define a computation that calculates the angular velocity (omega) of
 multiple chunks of atoms.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
+In LAMMPS, chunks are collections of atoms defined by a
+:doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the :doc:`compute chunk/atom <compute_chunk_atom>` and :doc:`Howto chunk <Howto_chunk>`
+molecule or atoms in a spatial bin.  See the
+:doc:`compute chunk/atom <compute_chunk_atom>` and
+:doc:`Howto chunk <Howto_chunk>`
 doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
-This compute calculates the 3 components of the angular velocity
-vector for each chunk, via the formula L = Iw where L is the angular
-momentum vector of the chunk, I is its moment of inertia tensor, and w
-is omega = angular velocity of the chunk.  The calculation includes
-all effects due to atoms passing through periodic boundaries.
+This compute calculates the three components of the angular velocity
+vector for each chunk via the formula
+:math:`\vec L = \mathrm{I}\cdot \vec\omega`, where :math:`\vec L` is the
+angular momentum vector of the chunk, :math:`\mathrm{I}` is its moment of
+inertia tensor, and :math:`\omega` is the angular velocity of the chunk.
+The calculation includes all effects due to atoms passing through periodic
+boundaries.
 
 Note that only atoms in the specified group contribute to the
 calculation.  The :doc:`compute chunk/atom <compute_chunk_atom>` command
@@ -56,7 +61,8 @@ non-zero chunk IDs.
    of "unwrapped" coordinates.  See the Atoms section of the
    :doc:`read_data <read_data>` command for a discussion of image flags and
    how they are set for each atom.  You can reset the image flags
-   (e.g. to 0) before invoking this compute by using the :doc:`set image <set>` command.
+   (e.g., to 0) before invoking this compute by using the
+   :doc:`set image <set>` command.
 
 The simplest way to output the results of the compute omega/chunk
 calculation to a file is to use the :doc:`fix ave/time <fix_ave_time>`
@@ -71,14 +77,14 @@ command, for example:
 Output info
 """""""""""
 
-This compute calculates a global array where the number of rows = the
-number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns =
-3 for the 3 xyz components of the angular velocity for each chunk.
+This compute calculates a global array where the number of rows is the
+number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns is 3 for the three
+(*x*, *y*, *z*) components of the angular velocity for each chunk.
 These values can be accessed by any command that uses global array
-values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+values from a compute as input.  See the :doc:`Howto output <Howto_output>`
+page for an overview of LAMMPS output options.
 
-The array values are "intensive".  The array values will be in
+The array values are "intensive."  The array values will be in
 velocity/distance :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_orientorder_atom.rst b/doc/src/compute_orientorder_atom.rst
index 82c7c57495..d564a3abd0 100644
--- a/doc/src/compute_orientorder_atom.rst
+++ b/doc/src/compute_orientorder_atom.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *orientorder/atom/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID orientorder/atom keyword values ...
 
@@ -42,30 +42,30 @@ Description
 """""""""""
 
 Define a computation that calculates a set of bond-orientational
-order parameters :math:`Q_l` for each atom in a group. These order parameters
+order parameters :math:`Q_\ell` for each atom in a group. These order parameters
 were introduced by :ref:`Steinhardt et al. <Steinhardt>` as a way to
 characterize the local orientational order in atomic structures.
-For each atom, :math:`Q_l` is a real number defined as follows:
+For each atom, :math:`Q_\ell` is a real number defined as follows:
 
 .. math::
 
-   \bar{Y}_{lm} = & \frac{1}{nnn}\sum_{j = 1}^{nnn} Y_{lm}( \theta( {\bf r}_{ij} ), \phi( {\bf r}_{ij} ) ) \\
-   Q_l = & \sqrt{\frac{4 \pi}{2 l + 1} \sum_{m = -l}^{m = l} \bar{Y}_{lm} \bar{Y}^*_{lm}}
+   \bar{Y}_{\ell m} = & \frac{1}{nnn}\sum_{j = 1}^{nnn} Y_{\ell m}\bigl( \theta( {\bf r}_{ij} ), \phi( {\bf r}_{ij} ) \bigr) \\
+   Q_\ell  = & \sqrt{\frac{4 \pi}{2 \ell  + 1} \sum_{m = -\ell }^{m = \ell } \bar{Y}_{\ell m} \bar{Y}^*_{\ell m}}
 
 The first equation defines the local order parameters as averages
-of the spherical harmonics :math:`Y_{lm}` for each neighbor.
+of the spherical harmonics :math:`Y_{\ell m}` for each neighbor.
 These are complex number components of the 3D analog of the 2D order
 parameter :math:`q_n`, which is implemented as LAMMPS compute
 :doc:`hexorder/atom <compute_hexorder_atom>`.
 The summation is over the *nnn* nearest
-neighbors of the central atom.
-The angles :math:`theta` and :math:`phi` are the standard spherical polar angles
+neighbors of the central atom.  The angles :math:`\theta` and :math:`\phi` are
+the standard spherical polar angles
 defining the direction of the bond vector :math:`r_{ij}`.
-The phase and sign of :math:`Y_{lm}` follow the standard conventions,
-so that :math:`{\rm sign}(Y_{ll}(0,0)) = (-1)^l`.
-The second equation defines :math:`Q_l`, which is a
+The phase and sign of :math:`Y_{\ell m}` follow the standard conventions,
+so that :math:`\mathrm{sign}(Y_{\ell\ell}(0,0)) = (-1)^\ell`.
+The second equation defines :math:`Q_\ell`, which is a
 rotationally invariant non-negative amplitude obtained by summing
-over all the components of degree *l*\ .
+over all the components of degree :math:`\ell`.
 
 The optional keyword *cutoff* defines the distance cutoff
 used when searching for neighbors. The default value, also
@@ -73,7 +73,7 @@ the maximum allowable value, is the cutoff specified
 by the pair style.
 
 The optional keyword *nnn* defines the number of nearest
-neighbors used to calculate :math:`Q_l`. The default value is 12.
+neighbors used to calculate :math:`Q_\ell`. The default value is 12.
 If the value is NULL, then all neighbors up to the
 specified distance cutoff are used.
 
@@ -84,32 +84,45 @@ degree of each order parameter. Because :math:`Q_2` and all odd-degree order
 parameters are zero for atoms in cubic crystals (see
 :ref:`Steinhardt <Steinhardt>`), the default order parameters are :math:`Q_4`,
 :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`. For the FCC
-crystal with *nnn* =12, :math:`Q_4 = \sqrt{\frac{7}{192}} = 0.19094...`.
+crystal with *nnn* =12,
+
+.. math::
+   Q_4 = \sqrt{\frac{7}{192}} \approx 0.19094
+
 The numerical values of all order
-parameters up to :math:`Q_12` for a range of commonly encountered
+parameters up to :math:`Q_{12}` for a range of commonly encountered
 high-symmetry structures are given in Table I of :ref:`Mickel et al. <Mickel>`,
 and these can be reproduced with this compute.
 
-The optional keyword *wl* will output the third-order invariants :math:`W_l`
+The optional keyword *wl* will output the third-order invariants :math:`W_\ell`
 (see Eq. 1.4 in :ref:`Steinhardt <Steinhardt>`) for the same degrees as
-for the :math:`Q_l` parameters. For the FCC crystal with *nnn* =12,
-:math:`W_4` = -sqrt(14/143).(49/4096)/Pi\^1.5 = -0.0006722136...
+for the :math:`Q_\ell` parameters. For the FCC crystal with *nnn* = 12,
+
+.. math::
+
+   W_4 = -\sqrt{\frac{14}{143}} \left(\frac{49}{4096}\right) \pi^{-3/2} \approx -0.0006722136
 
 The optional keyword *wl/hat* will output the normalized third-order
-invariants :math:`\hat{W}_l` (see Eq. 2.2 in :ref:`Steinhardt <Steinhardt>`)
-for the same degrees as for the :math:`Q_l` parameters. For the FCC crystal
-with *nnn* =12, :math:`\hat{W}_4 = -\frac{7}{3} \sqrt{\frac{2}{429}} = -0.159317...`
-The numerical
-values of :math:`\hat{W}_l` for a range of commonly encountered high-symmetry
-structures are given in Table I of :ref:`Steinhardt <Steinhardt>`, and these
-can be reproduced with this keyword.
+invariants :math:`\hat{W}_\ell` (see Eq. 2.2 in :ref:`Steinhardt <Steinhardt>`)
+for the same degrees as for the :math:`Q_\ell` parameters. For the FCC crystal
+with *nnn* =12,
+
+.. math:: 
+
+   \hat{W}_4 = -\frac{7}{3} \sqrt{\frac{2}{429}} \approx -0.159317
+
+The numerical values of :math:`\hat{W}_\ell` for a range of commonly
+encountered high-symmetry structures are given in Table I of
+:ref:`Steinhardt <Steinhardt>`, and these can be reproduced with this keyword.
 
 The optional keyword *components* will output the components of the
-*normalized* complex vector :math:`\hat{Y}_{lm} = \bar{Y}_{lm}/|\bar{Y}_{lm}|` of degree *ldegree*\,
-which must be included in the list of order parameters to be computed. This option can be used
-in conjunction with :doc:`compute coord_atom <compute_coord_atom>` to
-calculate the ten Wolde's criterion to identify crystal-like
-particles, as discussed in :ref:`ten Wolde <tenWolde2>`.
+*normalized* complex vector
+:math:`\hat{Y}_{\ell m} = \bar{Y}_{\ell m}/|\bar{Y}_{\ell m}|`
+of degree *ldegree*\, which must be included in the list of order parameters to
+be computed. This option can be used in conjunction with
+:doc:`compute coord_atom <compute_coord_atom>` to calculate the ten Wolde's
+criterion to identify crystal-like particles, as discussed in
+:ref:`ten Wolde <tenWolde2>`.
 
 The optional keyword *chunksize* is only applicable when using the
 the KOKKOS package and is ignored otherwise. This keyword controls
@@ -119,12 +132,12 @@ if there are 32768 atoms in the simulation and the *chunksize*
 is set to 16384, the parameter calculation will be broken up
 into two passes.
 
-The value of :math:`Q_l` is set to zero for atoms not in the
+The value of :math:`Q_\ell` is set to zero for atoms not in the
 specified compute group, as well as for atoms that have less than
 *nnn* neighbors within the distance cutoff, unless *nnn* is NULL.
 
 The neighbor list needed to compute this quantity is constructed each
-time the calculation is performed (i.e. each time a snapshot of atoms
+time the calculation is performed (i.e., each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently.
 
@@ -155,19 +168,21 @@ Output info
 """""""""""
 
 This compute calculates a per-atom array with *nlvalues* columns,
-giving the :math:`Q_l` values for each atom, which are real numbers on the
-range :math:`0 <= Q_l <= 1`.
+giving the :math:`Q_\ell` values for each atom, which are real numbers in the
+range :math:`0 \le Q_\ell \le 1`.
 
-If the keyword *wl* is set to yes, then the :math:`W_l` values for each
+If the keyword *wl* is set to yes, then the :math:`W_\ell` 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 :math:`\hat{W}_l`
+If the keyword *wl/hat* is set to yes, then the :math:`\hat{W}_\ell`
 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* :math:`\hat{Y}_{lm}` will be added to the
-output array in the following order: :math:`{\rm Re}(\hat{Y}_{-m}), {\rm Im}(\hat{Y}_{-m}),
-{\rm Re}(\hat{Y}_{-m+1}), {\rm Im}(\hat{Y}_{-m+1}), \dots , {\rm Re}(\hat{Y}_m), {\rm Im}(\hat{Y}_m)`.
+of each component of *normalized* :math:`\hat{Y}_{\ell m}` will be added to the
+output array in the following order:
+:math:`\Re(\hat{Y}_{-m}),` :math:`\Im(\hat{Y}_{-m}),`
+:math:`\Re(\hat{Y}_{-m+1}),` :math:`\Im(\hat{Y}_{-m+1}), \dotsc,`
+:math:`\Re(\hat{Y}_m),` :math:`\Im(\hat{Y}_m).`
 
 In summary, the per-atom array will contain *nlvalues* columns, followed by
 an additional *nlvalues* columns if *wl* is set to yes, followed by
@@ -193,7 +208,7 @@ Default
 """""""
 
 The option defaults are *cutoff* = pair style cutoff, *nnn* = 12,
-*degrees* = 5 4 6 8 10 12 i.e. :math:`Q_4`, :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`,
+*degrees* = 5 4 6 8 10 12 (i.e., :math:`Q_4`, :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`),
 *wl* = no, *wl/hat* = no, *components* off, and *chunksize* = 16384
 
 ----------
diff --git a/doc/src/compute_pair.rst b/doc/src/compute_pair.rst
index b43c4bd6d7..2ec7fc0421 100644
--- a/doc/src/compute_pair.rst
+++ b/doc/src/compute_pair.rst
@@ -6,7 +6,7 @@ compute pair command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID pair pstyle [nstyle] [evalue]
 
@@ -74,7 +74,7 @@ Output info
 
 This compute calculates a global scalar which is *epair* or *evdwl* or
 *ecoul*\ .  If the pair style supports it, it also calculates a global
-vector of length >= 1, as determined by the pair style.  These values
+vector of length :math:`\ge` 1, as determined by the pair style.  These values
 can be used by any command that uses global scalar or vector values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
diff --git a/doc/src/compute_pair_local.rst b/doc/src/compute_pair_local.rst
index 38953d203c..56dc009d55 100644
--- a/doc/src/compute_pair_local.rst
+++ b/doc/src/compute_pair_local.rst
@@ -6,7 +6,7 @@ compute pair/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID pair/local value1 value2 ... keyword args ...
 
@@ -57,7 +57,7 @@ force cutoff distance for that interaction, as defined by the
 commands.
 
 The value *dist* is the distance between the pair of atoms.
-The values *dx*, *dy*, and *dz* are the xyz components of the
+The values *dx*, *dy*, and *dz* are the :math:`(x,y,z)` components of the
 *distance* between the pair of atoms. This value is always the
 distance from the atom of lower to the one with the higher id.
 
@@ -65,21 +65,21 @@ The value *eng* is the interaction energy for the pair of atoms.
 
 The value *force* is the force acting between the pair of atoms, which
 is positive for a repulsive force and negative for an attractive
-force.  The values *fx*, *fy*, and *fz* are the xyz components of
+force.  The values *fx*, *fy*, and *fz* are the :math:`(x,y,z)` components of
 *force* on atom I.
 
 A pair style may define additional pairwise quantities which can be
-accessed as *p1* to *pN*, where N is defined by the pair style.  Most
-pair styles do not define any additional quantities, so N = 0.  An
+accessed as *p1* to *pN*, where :math:`N` is defined by the pair style.  Most
+pair styles do not define any additional quantities, so :math:`N = 0`.  An
 example of ones that do are the :doc:`granular pair styles <pair_gran>`
 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.
+its components and magnitude acting on atom :math:`I` for
+:math:`N \in \{1,2,3,4\}`.  See 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
+the output will be 0.0.  The maximum allowed :math:`N` is the maximum number
 of quantities provided by any sub-style.
 
 When using *pN* with pair style *hybrid/overlay* the quantities
@@ -104,7 +104,9 @@ the pairwise cutoff defined by the :doc:`pair_style <pair_style>`
 command for the types of the two atoms is used.  For the *radius*
 setting, the sum of the radii of the two particles is used as a
 cutoff.  For example, this is appropriate for granular particles which
-only interact when they are overlapping, as computed by :doc:`granular pair styles <pair_gran>`.  Note that if a granular model defines atom
+only interact when they are overlapping, as computed by
+:doc:`granular pair styles <pair_gran>`.
+Note that if a granular model defines atom
 types such that all particles of a specific type are monodisperse
 (same diameter), then the two settings are effectively identical.
 
@@ -113,7 +115,8 @@ no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, pair output from the :doc:`compute property/local <compute_property_local>` command can be combined
+For example, pair output from the
+:doc:`compute property/local <compute_property_local>` command can be combined
 with data from this command and output by the :doc:`dump local <dump>`
 command in a consistent way.
 
@@ -127,13 +130,13 @@ Here is an example of how to do this:
 
 .. note::
 
-   For pairs, if two atoms I,J are involved in 1-2, 1-3, 1-4
+   For pairs, if two atoms I,J are involved in 1--2, 1--3, and 1--4
    interactions within the molecular topology, their pairwise interaction
    may be turned off, and thus they may not appear in the neighbor list,
    and will not be part of the local data created by this command.  More
    specifically, this will be true of I,J pairs with a weighting factor
    of 0.0; pairs with a non-zero weighting factor are included.  The
-   weighting factors for 1-2, 1-3, and 1-4 pairwise interactions are set
+   weighting factors for 1--2, 1--3, and 1--4 pairwise interactions are set
    by the :doc:`special_bonds <special_bonds>` command.  An exception is if
    long-range Coulombics are being computed via the
    :doc:`kspace_style <kspace_style>` command, then atom pairs with
diff --git a/doc/src/compute_pe.rst b/doc/src/compute_pe.rst
index 4597ea7533..825fe4cba4 100644
--- a/doc/src/compute_pe.rst
+++ b/doc/src/compute_pe.rst
@@ -6,7 +6,7 @@ compute pe command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID pe keyword ...
 
@@ -27,19 +27,19 @@ Description
 """""""""""
 
 Define a computation that calculates the potential energy of the
-entire system of atoms.  The specified group must be "all".  See the
+entire system of atoms.  The specified group must be "all."  See the
 :doc:`compute pe/atom <compute_pe_atom>` command if you want per-atom
 energies.  These per-atom values could be summed for a group of atoms
 via the :doc:`compute reduce <compute_reduce>` command.
 
-The energy is calculated by the various pair, bond, etc potentials
+The energy is calculated by the various pair, bond, etc. potentials
 defined for the simulation.  If no extra keywords are listed, then the
 potential energy is the sum of pair, bond, angle, dihedral, improper,
-kspace (long-range), and fix energy.  I.e. it is as if all the
-keywords were listed.  If any extra keywords are listed, then only
+:math:`k`-space (long-range), and fix energy (i.e., it is as though all the
+keywords were listed).  If any extra keywords are listed, then only
 those components are summed to compute the potential energy.
 
-The Kspace contribution requires 1 extra FFT each timestep the energy
+The :math:`k`-space contribution requires 1 extra FFT each timestep the energy
 is calculated, if using the PPPM solver via the :doc:`kspace_style pppm <kspace_style>` command.  Thus it can increase the cost of the
 PPPM calculation if it is needed on a large fraction of the simulation
 timesteps.
@@ -73,7 +73,7 @@ value can be used by any command that uses a global scalar value from
 a compute as input.  See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "extensive".  The
+The scalar value calculated by this compute is "extensive."  The
 scalar value will be in energy :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_pe_atom.rst b/doc/src/compute_pe_atom.rst
index ab6db9c786..99f63ca877 100644
--- a/doc/src/compute_pe_atom.rst
+++ b/doc/src/compute_pe_atom.rst
@@ -6,7 +6,7 @@ compute pe/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID pe/atom keyword ...
 
@@ -34,20 +34,20 @@ you want the potential energy of the entire system.
 The per-atom energy is calculated by the various pair, bond, etc
 potentials defined for the simulation.  If no extra keywords are
 listed, then the potential energy is the sum of pair, bond, angle,
-dihedral,improper, kspace (long-range), and fix energy.  I.e. it is as
-if all the keywords were listed.  If any extra keywords are listed,
+dihedral, improper, :math:`k`-space (long-range), and fix energy (i.e., it is as
+though all the keywords were listed).  If any extra keywords are listed,
 then only those components are summed to compute the potential energy.
 
 Note that the energy of each atom is due to its interaction with all
 other atoms in the simulation, not just with other atoms in the group.
 
-For an energy contribution produced by a small set of atoms (e.g. 4
+For an energy contribution produced by a small set of atoms (e.g., 4
 atoms in a dihedral or 3 atoms in a Tersoff 3-body interaction), that
-energy is assigned in equal portions to each atom in the set.
-E.g. 1/4 of the dihedral energy to each of the 4 atoms.
+energy is assigned in equal portions to each atom in the set (e.g., 1/4 of the
+dihedral energy to each of the four atoms).
 
 The :doc:`dihedral_style charmm <dihedral_charmm>` style calculates
-pairwise interactions between 1-4 atoms.  The energy contribution of
+pairwise interactions between 1--4 atoms.  The energy contribution of
 these terms is included in the pair energy, not the dihedral energy.
 
 The KSpace contribution is calculated using the method in
@@ -81,8 +81,9 @@ in the last 2 columns of thermo output:
 .. note::
 
    The per-atom energy does not include any Lennard-Jones tail
-   corrections to the energy added by the :doc:`pair_modify tail yes <pair_modify>` command, since those are contributions to the
-   global system energy.
+   corrections to the energy added by the
+   :doc:`pair_modify tail yes <pair_modify>` command, since those are
+   contributions to the global system energy.
 
 Output info
 """""""""""
diff --git a/doc/src/compute_plasticity_atom.rst b/doc/src/compute_plasticity_atom.rst
index 6861dd7cfc..ad0c22dbf5 100644
--- a/doc/src/compute_plasticity_atom.rst
+++ b/doc/src/compute_plasticity_atom.rst
@@ -6,7 +6,7 @@ compute plasticity/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID plasticity/atom
 
@@ -24,16 +24,19 @@ Description
 """""""""""
 
 Define a computation that calculates the per-atom plasticity for each
-atom in a group.  This is a quantity relevant for :doc:`Peridynamics models <pair_peri>`.  See `this document <PDF/PDLammps_overview.pdf>`_
+atom in a group.  This is a quantity relevant for
+:doc:`Peridynamics models <pair_peri>`.
+See `this document <PDF/PDLammps_overview.pdf>`_
 for an overview of LAMMPS commands for Peridynamics modeling.
 
 The plasticity for a Peridynamic particle is the so-called consistency
-parameter (lambda).  For elastic deformation lambda = 0, otherwise
-lambda > 0 for plastic deformation.  For details, see
+parameter (:math:`\lambda`).  For elastic deformation, :math:`\lambda = 0`,
+otherwise :math:`\lambda > 0` for plastic deformation.  For details, see
 :ref:`(Mitchell) <Mitchell>` and the PDF doc included in the LAMMPS
 distribution in `doc/PDF/PDLammps_EPS.pdf <PDF/PDLammps_EPS.pdf>`_.
 
-This command can be invoked for one of the Peridynamic :doc:`pair styles <pair_peri>`: peri/eps.
+This command can be invoked for one of the Peridynamic
+:doc:`pair styles <pair_peri>`: peri/eps.
 
 The plasticity value will be 0.0 for atoms not in the specified
 compute group.
@@ -46,7 +49,7 @@ any command that uses per-atom values from a compute as input.  See
 the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
-The per-atom vector values are unitless numbers (lambda) >= 0.0.
+The per-atom vector values are unitless numbers :math:`\lambda \ge 0.0`.
 
 Restrictions
 """"""""""""
@@ -70,5 +73,5 @@ none
 .. _Mitchell:
 
 **(Mitchell)** Mitchell, "A non-local, ordinary-state-based
-viscoelasticity model for peridynamics", Sandia National Lab Report,
+viscoelasticity model for peridynamics," Sandia National Lab Report,
 8064:1-28 (2011).
diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst
index ab57786c05..9b086abbee 100644
--- a/doc/src/compute_pressure.rst
+++ b/doc/src/compute_pressure.rst
@@ -6,7 +6,7 @@ compute pressure command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID pressure temp-ID keyword ...
 
@@ -29,7 +29,8 @@ Description
 """""""""""
 
 Define a computation that calculates the pressure of the entire system
-of atoms.  The specified group must be "all".  See the :doc:`compute stress/atom <compute_stress_atom>` command if you want per-atom
+of atoms.  The specified group must be "all."  See the
+:doc:`compute stress/atom <compute_stress_atom>` command if you want per-atom
 pressure (stress).  These per-atom values could be summed for a group
 of atoms via the :doc:`compute reduce <compute_reduce>` command.
 
@@ -37,35 +38,36 @@ The pressure is computed by the formula
 
 .. math::
 
-   P = \frac{N k_B T}{V} + \frac{\sum_{i}^{N'} r_i \bullet f_i}{dV}
+   P = \frac{N k_B T}{V} + \frac{1}{V d}\sum_{i=1}^{N'} \vec r_i \cdot \vec f_i
 
 where *N* is the number of atoms in the system (see discussion of DOF
-below), :math:`k_B` is the Boltzmann constant, *T* is the temperature, d
-is the dimensionality of the system (2 or 3 for 2d/3d), and *V* is the
+below), :math:`k_B` is the Boltzmann constant, *T* is the temperature, *d*
+is the dimensionality of the system (2 for 2d, 3 for 3d), and *V* is the
 system volume (or area in 2d).  The second term is the virial, equal to
--dU/dV, computed for all pairwise as well as 2-body, 3-body, 4-body,
-many-body, and long-range interactions, where :math:`r_i` and
-:math:`f_i` are the position and force vector of atom *i*, and the black
-dot indicates a dot product.  This is computed in parallel for each
-sub-domain and then summed over all parallel processes. Thus N'
-necessarily includes atoms from neighboring sub-domains (so-called ghost
-atoms) and the position and force vectors of ghost atoms are thus
+:math:`-dU/dV`, computed for all pairwise as well as 2-body, 3-body, 4-body,
+many-body, and long-range interactions, where :math:`\vec r_i` and
+:math:`\vec f_i` are the position and force vector of atom *i*, and the
+dot indicates the dot product (scalar product).  This is computed in parallel
+for each sub-domain and then summed over all parallel processes. Thus
+:math:`N'` necessarily includes atoms from neighboring sub-domains (so-called
+ghost atoms) and the position and force vectors of ghost atoms are thus
 included in the summation.  Only when running in serial and without
-periodic boundary conditions is N' = N = the number of atoms in the
-system.  :doc:`Fixes <fix>` that impose constraints (e.g. the :doc:`fix
+periodic boundary conditions is :math:`N' = N` the number of atoms in the
+system.  :doc:`Fixes <fix>` that impose constraints (e.g., the :doc:`fix
 shake <fix_shake>` command) may also contribute to the virial term.
 
 A symmetric pressure tensor, stored as a 6-element vector, is also
-calculated by this compute.  The 6 components of the vector are
-ordered xx, yy, zz, xy, xz, yz.  The equation for the I,J components
-(where I and J = x,y,z) is similar to the above formula, except that
-the first term uses components of the kinetic energy tensor and the
+calculated by this compute.  The six components of the vector are
+ordered :math:`xx,` :math:`yy,` :math:`zz,` :math:`xy,` :math:`xz,` :math:`yz.`
+The equation for the :math:`(I,J)` components (where :math:`I` and :math:`J`
+are :math:`x`, :math:`y`, or :math:`z`) is similar to the above formula,
+except that the first term uses components of the kinetic energy tensor and the
 second term uses components of the virial tensor:
 
 .. math::
 
-   P_{IJ} = \frac{\sum_{k}^{N} m_k v_{k_I} v_{k_J}}{V} +
-   \frac{\sum_{k}^{N'} r_{k_I} f_{k_J}}{V}
+   P_{IJ} = \frac{1}{V}\sum_{k=1}^{N} m_k v_{k_I} v_{k_J} +
+   \frac{1}{V}\sum_{k=1}^{N'} r_{k_I} f_{k_J}.
 
 If no extra keywords are listed, the entire equations above are
 calculated.  This includes a kinetic energy (temperature) term and the
@@ -89,27 +91,30 @@ command.  If the kinetic energy is not included in the pressure, than
 the temperature compute is not used and can be specified as NULL.
 Normally the temperature compute used by compute pressure should
 calculate the temperature of all atoms for consistency with the virial
-term, but any compute style that calculates temperature can be used,
-e.g. one that excludes frozen atoms or other degrees of freedom.
+term, but any compute style that calculates temperature can be used
+(e.g., one that excludes frozen atoms or other degrees of freedom).
 
 Note that if desired the specified temperature compute can be one that
 subtracts off a bias to calculate a temperature using only the thermal
-velocity of the atoms, e.g. by subtracting a background streaming
-velocity.  See the doc pages for individual :doc:`compute commands <compute>` to determine which ones include a bias.
+velocity of the atoms (e.g., by subtracting a background streaming
+velocity).
+See the doc pages for individual :doc:`compute commands <compute>` to determine
+which ones include a bias.
 
-Also note that the N in the first formula above is really
-degrees-of-freedom divided by d = dimensionality, where the DOF value
-is calculated by the temperature compute.  See the various :doc:`compute temperature <compute>` styles for details.
+Also note that the :math:`N` in the first formula above is really
+degrees-of-freedom divided by :math:`d` = dimensionality, where the DOF value
+is calculated by the temperature compute.
+See the various :doc:`compute temperature <compute>` styles for details.
 
-A compute of this style with the ID of "thermo_press" is created when
+A compute of this style with the ID of thermo_press is created when
 LAMMPS starts up, as if this command were in the input script:
 
 .. code-block:: LAMMPS
 
    compute thermo_press all pressure thermo_temp
 
-where "thermo_temp" is the ID of a similarly defined compute of style
-"temp".  See the "thermo_style" command for more details.
+where thermo_temp is the ID of a similarly defined compute of style
+"temp."  See the :doc:`thermo_style <thermo_style>` command for more details.
 
 ----------
 
@@ -122,15 +127,16 @@ Output info
 
 This compute calculates a global scalar (the pressure) and a global
 vector of length 6 (pressure tensor), which can be accessed by indices
-1-6.  These values can be used by any command that uses global scalar
+1--6.  These values can be used by any command that uses global scalar
 or vector values from a compute as input.  See the :doc:`Howto output
 <Howto_output>` page for an overview of LAMMPS output options.
 
 The ordering of values in the symmetric pressure tensor is as follows:
-pxx, pyy, pzz, pxy, pxz, pyz.
+:math:`p_{xx},` :math:`p_{yy},` :math:`p_{zz},` :math:`p_{xy},`
+:math:`p_{xz},` :math:`p_{yz}.`
 
 The scalar and vector values calculated by this compute are
-"intensive".  The scalar and vector values will be in pressure
+"intensive."  The scalar and vector values will be in pressure
 :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_pressure_uef.rst b/doc/src/compute_pressure_uef.rst
index 2e53961d00..2168272b57 100644
--- a/doc/src/compute_pressure_uef.rst
+++ b/doc/src/compute_pressure_uef.rst
@@ -6,7 +6,7 @@ compute pressure/uef command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID pressure/uef temp-ID keyword ...
 
@@ -42,14 +42,14 @@ Restrictions
 """"""""""""
 
 This fix is part of the UEF package. It is only enabled if LAMMPS
-was built with that package. See the :doc:`Build package <Build_package>` page for more info.
+was built with that package. See the :doc:`Build package <Build_package>` page
+for more info.
 
 This command can only be used when :doc:`fix nvt/uef <fix_nh_uef>`
 or :doc:`fix npt/uef <fix_nh_uef>` is active.
 
 The kinetic contribution to the pressure tensor
-will be accurate only when
-the compute specified by *temp-ID* is a
+will be accurate only when the compute specified by *temp-ID* is a
 :doc:`compute temp/uef <compute_temp_uef>`.
 
 Related commands
diff --git a/doc/src/compute_property_atom.rst b/doc/src/compute_property_atom.rst
index fee859d96e..34ff62944a 100644
--- a/doc/src/compute_property_atom.rst
+++ b/doc/src/compute_property_atom.rst
@@ -6,7 +6,7 @@ compute property/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID property/atom input1 input2 ...
 
@@ -127,7 +127,7 @@ LAMMPS.
 The values are stored in a per-atom vector or array as discussed
 below.  Zeroes are stored for atoms not in the specified group or for
 quantities that are not defined for a particular particle in the group
-(e.g. *shapex* if the particle is not an ellipsoid).
+(e.g., *shapex* if the particle is not an ellipsoid).
 
 Attributes *i_name*, *d_name*, *i2_name*, *d2_name* refer to custom
 per-atom integer and floating-point vectors or arrays that have been
@@ -135,7 +135,7 @@ added via the :doc:`fix property/atom <fix_property_atom>` command.
 When that command is used specific names are given to each attribute
 which are the "name" portion of these attributes.  For arrays *i2_name*
 and *d2_name*, the column of the array must also be included following
-the name in brackets: e.g. d2_xyz[2], i2_mySpin[3].
+the name in brackets (e.g., d2_xyz[2] or i2_mySpin[3]).
 
 The additional quantities only accessible via this command, and not
 directly via the :doc:`dump custom <dump>` command, are as follows.
@@ -144,21 +144,21 @@ directly via the :doc:`dump custom <dump>` command, are as follows.
 number of explicit bonds assigned to an atom.  Note that if the
 :doc:`newton bond <newton>` command is set to *on*\ , which is the
 default, then every bond in the system is assigned to only one of the
-two atoms in the bond.  Thus a bond between atoms I,J may be tallied
-for either atom I or atom J.  If :doc:`newton bond off <newton>` is
-set, it will be tallied with both atom I and atom J.
+two atoms in the bond.  Thus a bond between atoms :math:`I` and :math:`J` may
+be tallied for either atom :math:`I` or atom :math:`J`.
+If :doc:`newton bond off <newton>` is set, it will be tallied with both atom
+:math:`I` and atom :math:`J`.
 
-*Shapex*, *shapey*, and *shapez* are defined for ellipsoidal particles
-and define the 3d shape of each particle.
+The quantities *shapex*, *shapey*, and *shapez* are defined for ellipsoidal
+particles and define the 3d shape of each particle.
 
-*Quatw*, *quati*, *quatj*, and *quatk* are defined for ellipsoidal
-particles and body particles and store the 4-vector quaternion
+The quantities *quatw*, *quati*, *quatj*, and *quatk* are defined for
+ellipsoidal particles and body particles and store the 4-vector quaternion
 representing the orientation of each particle.  See the :doc:`set <set>`
 command for an explanation of the quaternion vector.
 
-*End1x*, *end1y*, *end1z*, *end2x*, *end2y*, *end2z*, are
-defined for line segment particles and define the end points of each
-line segment.
+*End1x*, *end1y*, *end1z*, *end2x*, *end2y*, *end2z*, are defined for line
+segment particles and define the end points of each line segment.
 
 *Corner1x*, *corner1y*, *corner1z*, *corner2x*, *corner2y*,
 *corner2z*, *corner3x*, *corner3y*, *corner3z*, are defined for
@@ -179,12 +179,12 @@ per-atom values from a compute as input.  See the :doc:`Howto output
 <Howto_output>` page for an overview of LAMMPS output options.
 
 The vector or array values will be in whatever :doc:`units <units>` the
-corresponding attribute is in, e.g. velocity units for vx, charge
-units for q, etc.
+corresponding attribute is in (e.g., velocity units for *vx*, charge
+units for *q*).
 
-For the spin quantities, sp is in the units of the Bohr magneton, spx,
-spy, and spz are unitless quantities, and fmx, fmy and fmz are given
-in rad/THz.
+For the spin quantities, *sp* is in the units of the Bohr magneton;
+*spx*, *spy*, and *spz* are unitless quantities; and *fmx*, *fmy*, and *fmz*
+are given in rad/THz.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_property_chunk.rst b/doc/src/compute_property_chunk.rst
index 48b3641e84..60d20042bb 100644
--- a/doc/src/compute_property_chunk.rst
+++ b/doc/src/compute_property_chunk.rst
@@ -6,7 +6,7 @@ compute property/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID property/chunk chunkID input1 input2 ...
 
@@ -35,19 +35,24 @@ Description
 Define a computation that stores the specified attributes of chunks of
 atoms.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
+In LAMMPS, chunks are collections of atoms defined by a
+:doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
-as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the :doc:`compute chunk/atom <compute_chunk_atom>` and :doc:`Howto chunk <Howto_chunk>`
-doc pages for details of how chunks can be defined and examples of how
-they can be used to measure properties of a system.
+as chunkID.  For example, a single chunk could be the atoms in a molecule or
+atoms in a spatial bin.  See the :doc:`compute chunk/atom <compute_chunk_atom>`
+and :doc:`Howto chunk <Howto_chunk>` doc pages for details of how chunks can be
+defined and examples of how they can be used to measure properties of a system.
 
 This compute calculates and stores the specified attributes of chunks
-as global data so they can be accessed by other :doc:`output commands <Howto_output>` and used in conjunction with other
-commands that generate per-chunk data, such as :doc:`compute com/chunk <compute_com_chunk>` or :doc:`compute msd/chunk <compute_msd_chunk>`.
+as global data so they can be accessed by other
+:doc:`output commands <Howto_output>` and used in conjunction with other
+commands that generate per-chunk data, such as
+:doc:`compute com/chunk <compute_com_chunk>` or
+:doc:`compute msd/chunk <compute_msd_chunk>`.
 
 Note that only atoms in the specified group contribute to the
-calculation of the *count* attribute.  The :doc:`compute chunk/atom <compute_chunk_atom>` command defines its own group;
+calculation of the *count* attribute.  The 
+:doc:`compute chunk/atom <compute_chunk_atom>` command defines its own group;
 atoms will have a chunk ID = 0 if they are not in that group,
 signifying they are not assigned to a chunk, and will thus also not
 contribute to this calculation.  You can specify the "all" group for
@@ -59,7 +64,7 @@ The *count* attribute is the number of atoms in the chunk.
 The *id* attribute stores the original chunk ID for each chunk.  It
 can only be used if the *compress* keyword was set to *yes* for the
 :doc:`compute chunk/atom <compute_chunk_atom>` command referenced by
-chunkID.  This means that the original chunk IDs (e.g. molecule IDs)
+chunkID.  This means that the original chunk IDs (e.g., molecule IDs)
 will have been compressed to remove chunk IDs with no atoms assigned
 to them.  Thus a compressed chunk ID of 3 may correspond to an original
 chunk ID (molecule ID in this case) of 415.  The *id* attribute will
@@ -75,7 +80,7 @@ is the center point of the bin in the corresponding dimension.  Style
 Note that if the value of the *units* keyword used in the :doc:`compute chunk/atom command <compute_chunk_atom>` is *box* or *lattice*, the
 *coordN* attributes will be in distance :doc:`units <units>`.  If the
 value of the *units* keyword is *reduced*, the *coordN* attributes
-will be in unitless reduced units (0-1).
+will be in unitless reduced units (0--1).
 
 The simplest way to output the results of the compute property/chunk
 calculation to a file is to use the :doc:`fix ave/time <fix_ave_time>`
@@ -105,7 +110,7 @@ accessed by any command that uses global values from a compute as
 input.  See the :doc:`Howto output <Howto_output>` page for an
 overview of LAMMPS output options.
 
-The vector or array values are "intensive".  The values will be
+The vector or array values are "intensive."  The values will be
 unitless or in the units discussed above.
 
 Restrictions
diff --git a/doc/src/compute_property_local.rst b/doc/src/compute_property_local.rst
index 357f46b70d..2f74f45bf4 100644
--- a/doc/src/compute_property_local.rst
+++ b/doc/src/compute_property_local.rst
@@ -6,37 +6,65 @@ compute property/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID property/local attribute1 attribute2 ... keyword args ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * property/local = style name of this compute command
-* one or more attributes may be appended
+* one or more attributes of the same type (neighbor, pair, bond, angle,
+  dihedral, or improper) may be appended
 
   .. parsed-literal::
 
-       possible attributes = natom1 natom2 ntype1 ntype2
-                             patom1 patom2 ptype1 ptype2
-                             batom1 batom2 btype
-                             aatom1 aatom2 aatom3 atype
-                             datom1 datom2 datom3 datom4 dtype
-                             iatom1 iatom2 iatom3 iatom4 itype
+     possible attributes = natom1, natom2, ntype1, ntype2,
+                           patom1, patom2, ptype1, ptype2,
+                           batom1, batom2, btype,
+                           aatom1, aatom2, aatom3, atype,
+                           datom1, datom2, datom3, datom4, dtype,
+                           iatom1, iatom2, iatom3, iatom4, itype
+
+  * Neighbor attributes
 
   .. parsed-literal::
 
-          natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff)
-          ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff)
-          patom1, patom2 = IDs of 2 atoms in each pair (within force cutoff)
-          ptype1, ptype2 = type of 2 atoms in each pair (within force cutoff)
-          batom1, batom2 = IDs of 2 atoms in each bond
-          btype = bond type of each bond
-          aatom1, aatom2, aatom3 = IDs of 3 atoms in each angle
-          atype = angle type of each angle
-          datom1, datom2, datom3, datom4 = IDs of 4 atoms in each dihedral
-          dtype = dihedral type of each dihedral
-          iatom1, iatom2, iatom3, iatom4 = IDs of 4 atoms in each improper
-          itype = improper type of each improper
+     natom1, natom2 = store IDs of 2 atoms in each pair (within neighbor cutoff)
+     ntype1, ntype2 = store types of 2 atoms in each pair (within neighbor cutoff)
+
+  * Pair attributes
+
+  .. parsed-literal::
+
+     patom1, patom2 = store IDs of 2 atoms in each pair (within force cutoff)
+     ptype1, ptype2 = store types of 2 atoms in each pair (within force cutoff)
+
+  * Bond attributes
+
+  .. parsed-literal::
+
+     batom1, batom2 = store IDs of 2 atoms in each bond
+     btype = store bond type of each bond
+
+  * Angle attributes
+
+  .. parsed-literal::
+
+     aatom1, aatom2, aatom3 = store IDs of 3 atoms in each angle
+     atype = store angle type of each angle
+
+  * Dihedral attributes
+
+  .. parsed-literal::
+
+     datom1, datom2, datom3, datom4 = store IDs of 4 atoms in each dihedral
+     dtype = store dihedral type of each dihedral
+
+  * Improper attributes
+
+  .. parsed-literal::
+
+     iatom1, iatom2, iatom3, iatom4 = store IDs of 4 atoms in each improper
+     itype = store improper type of each improper
 
 * zero or more keyword/arg pairs may be appended
 * keyword = *cutoff*
@@ -66,7 +94,7 @@ If multiple attributes are specified then they must all generate the
 same amount of information, so that the resulting local array has the
 same number of rows for each column.  This means that only bond
 attributes can be specified together, or angle attributes, etc.  Bond
-and angle attributes can not be mixed in the same compute
+and angle attributes cannot be mixed in the same compute
 property/local command.
 
 If the inputs are pair attributes, the local data is generated by
@@ -113,21 +141,21 @@ same for local vectors or arrays generated by other compute commands.
 For example, output from the :doc:`compute bond/local <compute_bond_local>` command can be combined with bond
 atom indices from this command and output by the :doc:`dump local <dump>` command in a consistent way.
 
-The *natom1* and *natom2*, or *patom1* and *patom2* attributes refer
+The *natom1* and *natom2* or *patom1* and *patom2* attributes refer
 to the atom IDs of the 2 atoms in each pairwise interaction computed
 by the :doc:`pair_style <pair_style>` command.  The *ntype1* and
-*ntype2*, or *ptype1* and *ptype2* attributes refer to the atom types
+*ntype2* or *ptype1* and *ptype2* attributes refer to the atom types
 of the 2 atoms in each pairwise interaction.
 
 .. note::
 
-   For pairs, if two atoms I,J are involved in 1-2, 1-3, 1-4
+   For pairs, if two atoms :math:`I,J` are involved in 1--2, 1--3, 1--4
    interactions within the molecular topology, their pairwise interaction
    may be turned off, and thus they may not appear in the neighbor list,
    and will not be part of the local data created by this command.  More
-   specifically, this may be true of I,J pairs with a weighting factor of
-   0.0; pairs with a non-zero weighting factor are included.  The
-   weighting factors for 1-2, 1-3, and 1-4 pairwise interactions are set
+   specifically, this may be true of :math:`I,J` pairs with a weighting factor
+   of 0.0; pairs with a non-zero weighting factor are included.  The
+   weighting factors for 1--2, 1--3, and 1--4 pairwise interactions are set
    by the :doc:`special_bonds <special_bonds>` command.
 
 The *batom1* and *batom2* attributes refer to the atom IDs of the 2
@@ -136,7 +164,7 @@ the type of the bond, from 1 to Nbtypes = # of bond types.  The number
 of bond types is defined in the data file read by the
 :doc:`read_data <read_data>` command.
 
-The attributes that start with "a", "d", "i", refer to similar values
+The attributes that start with "a," "d," and "i" refer to similar values
 for :doc:`angles <angle_style>`, :doc:`dihedrals <dihedral_style>`, and
 :doc:`impropers <improper_style>`.
 
@@ -149,7 +177,8 @@ the array is the number of bonds, angles, etc.  If a single input is
 specified, a local vector is produced.  If two or more inputs are
 specified, a local array is produced where the number of columns = the
 number of inputs.  The vector or array can be accessed by any command
-that uses local values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+that uses local values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The vector or array values will be integers that correspond to the
diff --git a/doc/src/compute_ptm_atom.rst b/doc/src/compute_ptm_atom.rst
index 3e209d1dc5..3d024802ab 100644
--- a/doc/src/compute_ptm_atom.rst
+++ b/doc/src/compute_ptm_atom.rst
@@ -6,13 +6,13 @@ compute ptm/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ptm/atom structures threshold group2-ID
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * ptm/atom = style name of this compute command
-* structures = structure types to search for
+* structures = *default* or *all* or any hyphen-separated combination of *fcc*, *hcp*, *bcc*, *ico*, *sc*, *dcub*, *dhex*, or *graphene* = structure types to search for
 * threshold = lattice distortion threshold (RMSD)
 * group2-ID determines which group is used for neighbor selection (optional, default "all")
 
@@ -43,9 +43,10 @@ Currently, there are seven lattice structures PTM recognizes:
 * dhex (diamond hexagonal) = 7
 * graphene = 8
 
-The value of the PTM structure will be 0 for unknown types and -1 for atoms not in the specified
-compute group.  The choice of structures to search for can be specified using the "structures"
-argument, which is a hyphen-separated list of structure keywords.
+The value of the PTM structure will be 0 for unknown types and :math:`-1` for
+atoms not in the specified compute group.  The choice of structures to search
+for can be specified using the "structures" argument, which is a
+hyphen-separated list of structure keywords.
 Two convenient pre-set options are provided:
 
 * default: fcc-hcp-bcc-ico
@@ -63,21 +64,25 @@ The deviation is calculated as:
 
 .. math::
 
-   \text{RMSD}(\mathbf{u}, \mathbf{v}) = \min_{s, \mathbf{Q}} \sqrt{\frac{1}{N} \sum\limits_{i=1}^{N}
-   {\left|\left| s[\vec{u_i} - \overline{\mathbf{u}}] - \mathbf{Q} \vec{v_i} \right|\right|}^2}
+   \text{RMSD}(\mathbf{u}, \mathbf{v})
+    = \min_{s, \mathbf{Q}} \sqrt{\frac{1}{N} \sum\limits_{i=1}^{N}
+   {\left\lVert s[\vec{u_i} - \mathbf{\bar{u}}]
+                 - \mathbf{Q} \cdot \vec{v_i} \right\rVert}^2}
 
-Here, u and v contain the coordinates of the local and ideal structures respectively,
-s is a scale factor, and Q is a rotation.  The best match is identified by the
-lowest RMSD value, using the optimal scaling, rotation, and correspondence between the
+Here, :math:`\vec u` and :math:`\vec v` contain the coordinates of the local
+and ideal structures respectively, :math:`s` is a scale factor, and
+:math:`\mathbf Q` is a rotation.  The best match is identified by the lowest
+RMSD value, using the optimal scaling, rotation, and correspondence between the
 points.
 
-The 'threshold' keyword sets an upper limit on the maximum permitted deviation before
-a local structure is identified as disordered.  Typical values are in the range 0.1-0.15,
-but larger values may be desirable at higher temperatures.
-A value of 0 is equivalent to infinity and can be used if no threshold is desired.
+The *threshold* keyword sets an upper limit on the maximum permitted deviation
+before a local structure is identified as disordered.  Typical values are in
+the range 0.1--0.15, but larger values may be desirable at higher temperatures.
+A value of 0 is equivalent to infinity and can be used if no threshold is
+desired.
 
 The neighbor list needed to compute this quantity is constructed each
-time the calculation is performed (e.g. each time a snapshot of atoms
+time the calculation is performed (e.g., each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each with a
 *ptm/atom* style. By default the compute processes **all** neighbors
@@ -102,11 +107,12 @@ Results are stored in the per-atom array in the following order:
 * qy
 * qz
 
-The type is a number from -1 to 8.  The rmsd is a positive real number.
+The type is a number from :math:`-1` to 8. The rmsd is a positive real number.
 The interatomic distance is computed from the scale factor in the RMSD equation.
-The (qw,qx,qy,qz) parameters represent the orientation of the local structure
-in quaternion form.  The reference coordinates for each template (from which the
-orientation is determined) can be found in the *ptm_constants.h* file in the PTM source directory.
+The :math:`(qw,qx,qy,qz)` parameters represent the orientation of the local
+structure in quaternion form.  The reference coordinates for each template
+(from which the orientation is determined) can be found in the
+*ptm_constants.h* file in the PTM source directory.
 For atoms that are not within the compute group-ID, all values are set to zero.
 
 Restrictions
diff --git a/doc/src/compute_rdf.rst b/doc/src/compute_rdf.rst
index 85366eab2a..8c561ca615 100644
--- a/doc/src/compute_rdf.rst
+++ b/doc/src/compute_rdf.rst
@@ -6,7 +6,7 @@ compute rdf command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID rdf Nbin itype1 jtype1 itype2 jtype2 ... keyword/value ...
 
@@ -38,7 +38,7 @@ Description
 """""""""""
 
 Define a computation that calculates the radial distribution function
-(RDF), also called g(r), and the coordination number for a group of
+(RDF), also called :math:`g(r)`, and the coordination number for a group of
 particles.  Both are calculated in histogram form by binning pairwise
 distances into *Nbin* bins from 0.0 to the maximum force cutoff
 defined by the :doc:`pair_style <pair_style>` command or the cutoff
@@ -58,27 +58,27 @@ shell of distances in 3d and a thin ring of distances in 2d.
    using long-range coulomb interactions (\ *coul/long*, *coul/msm*,
    *coul/wolf* or similar.  One way to get around this would be to set
    special_bond scaling factors to very tiny numbers that are not exactly
-   zero (e.g. 1.0e-50). Another workaround is to write a dump file, and
-   use the :doc:`rerun <rerun>` command to compute the RDF for snapshots in
-   the dump file.  The rerun script can use a
+   zero (e.g., :math:`1.0 \times 10^{-50}`).  Another workaround is to write a
+   dump file, and use the :doc:`rerun <rerun>` command to compute the RDF for
+   snapshots in the dump file.  The rerun script can use a
    :doc:`special_bonds <special_bonds>` command that includes all pairs in
    the neighbor list.
 
 By default the RDF is computed out to the maximum force cutoff defined
 by the :doc:`pair_style <pair_style>` command.  If the *cutoff* keyword
-is used, then the RDF is computed accurately out to the *Rcut* > 0.0
+is used, then the RDF is computed accurately out to the *Rcut* :math:`> 0.0`
 distance specified.
 
 .. note::
 
    Normally, you should only use the *cutoff* keyword if no pair
-   style is defined, e.g. the :doc:`rerun <rerun>` command is being used to
-   post-process a dump file of snapshots.  Or if you really want the RDF
+   style is defined (e.g., the :doc:`rerun <rerun>` command is being used to
+   post-process a dump file of snapshots) or if you really want the RDF
    for distances beyond the pair_style force cutoff and cannot easily
    post-process a dump file to calculate it.  This is because using the
    *cutoff* keyword incurs extra computation and possibly communication,
-   which may slow down your simulation.  If you specify a *Rcut* <= force
-   cutoff, you will force an additional neighbor list to be built at
+   which may slow down your simulation.  If you specify *Rcut* :math:`\le`
+   force cutoff, you will force an additional neighbor list to be built at
    every timestep this command is invoked (or every reneighboring
    timestep, whichever is less frequent), which is inefficient.  LAMMPS
    will warn you if this is the case.  If you specify a *Rcut* > force
@@ -92,56 +92,56 @@ distance specified.
 
 The *itypeN* and *jtypeN* arguments are optional.  These arguments
 must come in pairs.  If no pairs are listed, then a single histogram
-is computed for g(r) between all atom types.  If one or more pairs are
+is computed for :math:`g(r)` between all atom types.  If one or more pairs are
 listed, then a separate histogram is generated for each
 *itype*,\ *jtype* pair.
 
 The *itypeN* and *jtypeN* settings can be specified in one of two
 ways.  An explicit numeric value can be used, as in the fourth example
 above.  Or a wild-card asterisk can be used to specify a range of atom
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the
-number of atom types, then an asterisk with no numeric values means
-all types from 1 to N.  A leading asterisk means all types from 1 to n
-(inclusive).  A trailing asterisk means all types from n to N
-(inclusive).  A middle asterisk means all types from m to n
-(inclusive).
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If 
+:math:`N` is the number of atom types, then an asterisk with no numeric values
+means all types from 1 to :math:`N`. A leading asterisk means all types from 1
+to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
+(inclusive).  A middle asterisk means all types from m to n (inclusive).
 
 If both *itypeN* and *jtypeN* are single values, as in the fourth example
-above, this means that a g(r) is computed where atoms of type *itypeN*
+above, this means that a :math:`g(r)` is computed where atoms of type *itypeN*
 are the central atom, and atoms of type *jtypeN* are the distribution
 atom.  If either *itypeN* and *jtypeN* represent a range of values via
 the wild-card asterisk, as in the fifth example above, this means that a
-g(r) is computed where atoms of any of the range of types represented
+:math:`g(r)` is computed where atoms of any of the range of types represented
 by *itypeN* are the central atom, and atoms of any of the range of
 types represented by *jtypeN* are the distribution atom.
 
 Pairwise distances are generated by looping over a pairwise neighbor
 list, just as they would be in a :doc:`pair_style <pair_style>`
-computation.  The distance between two atoms I and J is included in a
-specific histogram if the following criteria are met:
+computation.  The distance between two atoms :math:`I` and :math:`J` is
+included in a specific histogram if the following criteria are met:
 
-* atoms I,J are both in the specified compute group
-* the distance between atoms I,J is less than the maximum force cutoff
-* the type of the I atom matches itypeN (one or a range of types)
-* the type of the J atom matches jtypeN (one or a range of types)
+* atoms :math:`I` and :math:`J` are both in the specified compute group
+* the distance between atoms :math:`I` and :math:`J` is less than the maximum
+  force cutoff
+* the type of the :math:`I` atom matches *itypeN* (one or a range of types)
+* the type of the :math:`J` atom matches *jtypeN* (one or a range of types)
 
 It is OK if a particular pairwise distance is included in more than
 one individual histogram, due to the way the *itypeN* and *jtypeN*
 arguments are specified.
 
-The g(r) value for a bin is calculated from the histogram count by
+The :math:`g(r)` value for a bin is calculated from the histogram count by
 scaling it by the idealized number of how many counts there would be
 if atoms of type *jtypeN* were uniformly distributed.  Thus it
 involves the count of *itypeN* atoms, the count of *jtypeN* atoms, the
 volume of the entire simulation box, and the volume of the bin's thin
 shell in 3d (or the area of the bin's thin ring in 2d).
 
-A coordination number coord(r) is also calculated, which is the number
-of atoms of type *jtypeN* within the current bin or closer, averaged
+A coordination number :math:`\mathrm{coord}(r)` is also calculated, which is
+the number of atoms of type *jtypeN* within the current bin or closer, averaged
 over atoms of type *itypeN*\ .  This is calculated as the area- or
-volume-weighted sum of g(r) values over all bins up to and including
+volume-weighted sum of :math:`g(r)` values over all bins up to and including
 the current bin, multiplied by the global average volume density of
-atoms of type jtypeN.
+atoms of type *jtypeN*.
 
 The simplest way to output the results of the compute rdf calculation
 to a file is to use the :doc:`fix ave/time <fix_ave_time>` command, for
@@ -155,41 +155,43 @@ example:
 Output info
 """""""""""
 
-This compute calculates a global array with the number of rows =
-*Nbins*, and the number of columns = 1 + 2\*Npairs, where Npairs is the
-number of I,J pairings specified.  The first column has the bin
-coordinate (center of the bin), Each successive set of 2 columns has
-the g(r) and coord(r) values for a specific set of *itypeN* versus
-*jtypeN* interactions, as described above.  These values can be used
+This compute calculates a global array in which the number of rows is
+*Nbins* and the number of columns is :math:`1 + 2N_\text{pairs}`, where
+:math:`N_\text{pairs}` is the number of :math:`I,J` pairings specified.
+The first column has the bin coordinate (center of the bin), and each
+successive set of two columns has the :math:`g(r)` and :math:`\text{coord}(r)`
+values for a specific set of *itypeN* versus *jtypeN* interactions,
+as described above.  These values can be used
 by any command that uses a global values from a compute as input.  See
 the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
-The array values calculated by this compute are all "intensive".
+The array values calculated by this compute are all "intensive."
 
 The first column of array values will be in distance
-:doc:`units <units>`.  The g(r) columns of array values are normalized
-numbers >= 0.0.  The coordination number columns of array values are
-also numbers >= 0.0.
+:doc:`units <units>`.  The :math:`g(r)` columns of array values are normalized
+numbers :math:`\ge 0.0`.  The coordination number columns of array values are
+also numbers :math:`\ge 0.0`.
 
 Restrictions
 """"""""""""
 
 The RDF is not computed for distances longer than the force cutoff,
-since processors (in parallel) don't know about atom coordinates for
+since processors (in parallel) do not know about atom coordinates for
 atoms further away than that distance.  If you want an RDF for larger
 distances, you can use the :doc:`rerun <rerun>` command to post-process
 a dump file and set the cutoff for the potential to be longer in the
 rerun script.  Note that in the rerun context, the force cutoff is
 arbitrary, since you are not running dynamics and thus are not changing
-your model.  The definition of g(r) used by LAMMPS is only appropriate
+your model.  The definition of :math:`g(r)` used by LAMMPS is only appropriate
 for characterizing atoms that are uniformly distributed throughout the
 simulation cell. In such cases, the coordination number is still
 correct and meaningful.  As an example, if a large simulation cell
-contains only one atom of type *itypeN* and one of *jtypeN*, then g(r)
+contains only one atom of type *itypeN* and one of *jtypeN*, then :math:`g(r)`
 will register an arbitrarily large spike at whatever distance they
-happen to be at, and zero everywhere else.  Coord(r) will show a step
-change from zero to one at the location of the spike in g(r).
+happen to be at, and zero everywhere else.
+The function :math:`\text{coord}(r)` will show a step
+change from zero to one at the location of the spike in :math:`g(r)`.
 
 .. note::
 
@@ -198,7 +200,7 @@ change from zero to one at the location of the spike in g(r).
    parameters need to be re-computed in every step and include collective
    communication operations. This will reduce performance and limit
    parallel efficiency and scaling. For systems, where only the type
-   of atoms changes (e.g. when using :doc:`fix atom/swap <fix_atom_swap>`),
+   of atoms changes (e.g., when using :doc:`fix atom/swap <fix_atom_swap>`),
    you need to explicitly request the dynamic normalization updates
    via :doc:`compute_modify dynamic yes <compute_modify>`
 
diff --git a/doc/src/set.rst b/doc/src/set.rst
index cc1d2766e3..5bc2cfb957 100644
--- a/doc/src/set.rst
+++ b/doc/src/set.rst
@@ -14,8 +14,8 @@ Syntax
 * ID = atom ID range or type range or mol ID range or group ID or region ID
 * one or more keyword/value pairs may be appended
 * keyword = *type* or *type/fraction* or *type/ratio* or *type/subset*
-  or *mol* or *x* or *y* or *z* or *charge* or *dipole* or
-  *dipole/random* or *quat* or *spin* or *spin/random* or
+  or *mol* or *x* or *y* or *z* or *vx* or *vy* or *vz* or *charge* or
+  *dipole* or *dipole/random* or *quat* or *spin* or *spin/random* or
   *quat* or *quat/random* or *diameter* or *shape* or
   *length* or *tri* or *theta* or *theta/random* or *angmom* or
   *omega* or *mass* or *density* or *density/disc* or

From 8dbe981a1a51e75fd4f905b3957d776a1febecef Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Aug 2022 22:56:29 -0400
Subject: [PATCH 270/443] modernize fix vector

---
 src/fix_vector.cpp | 246 +++++++++++++++++++++++----------------------
 src/fix_vector.h   |  16 ++-
 2 files changed, 136 insertions(+), 126 deletions(-)

diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp
index e916b8e9fe..38169bfcff 100644
--- a/src/fix_vector.cpp
+++ b/src/fix_vector.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -26,41 +25,34 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{ONE,RUNNING,WINDOW};
-enum{SCALAR,VECTOR};
-
+enum { ONE, RUNNING, WINDOW };
+enum { SCALAR, VECTOR };
 
 /* ---------------------------------------------------------------------- */
 
 FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg),
-  nvalues(0), which(nullptr), argindex(nullptr), value2index(nullptr), ids(nullptr), vector(nullptr), array(nullptr)
+    Fix(lmp, narg, arg), vector(nullptr), array(nullptr)
 {
-  if (narg < 5) error->all(FLERR,"Illegal fix vector command");
+  if (narg < 5) utils::missing_cmd_args(FLERR, "fix vector", error);
 
-  nevery = utils::inumeric(FLERR,arg[3],false,lmp);
-  if (nevery <= 0) error->all(FLERR,"Illegal fix vector command");
+  nevery = utils::inumeric(FLERR, arg[3], false, lmp);
+  if (nevery <= 0) error->all(FLERR, "Invalid fix vector every argument: {}", nevery);
 
-  nvalues = narg-4;
-  which = new int[nvalues];
-  argindex = new int[nvalues];
-  value2index = new int[nvalues];
-  ids = new char*[nvalues];
-
-  nvalues = 0;
+  values.clear();
   for (int iarg = 4; iarg < narg; iarg++) {
     ArgInfo argi(arg[iarg]);
 
-    which[nvalues] = argi.get_type();
-    argindex[nvalues] = argi.get_index1();
-    ids[nvalues] = argi.copy_name();
+    value_t val;
+    val.which = argi.get_type();
+    val.argindex = argi.get_index1();
+    val.id = argi.get_name();
+    val.val.c = nullptr;
 
-    if ((argi.get_type() == ArgInfo::UNKNOWN)
-        || (argi.get_type() == ArgInfo::NONE)
-        || (argi.get_dim() > 1))
-      error->all(FLERR,"Illegal fix vector command");
+    if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_type() == ArgInfo::NONE) ||
+        (argi.get_dim() > 1))
+      error->all(FLERR, "Invalid fix vector argument: {}", arg[iarg]);
 
-    nvalues++;
+    values.push_back(val);
   }
 
   // setup and error check
@@ -68,59 +60,70 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
   // this fix produces either a global vector or array
   // intensive/extensive flags set by compute,fix,variable that produces value
 
-  int value,finalvalue;
-  for (int i = 0; i < nvalues; i++) {
-    if (which[i] == ArgInfo::COMPUTE) {
-      auto icompute = modify->get_compute_by_id(ids[i]);
-      if (!icompute) error->all(FLERR,"Compute ID {} for fix vector does not exist",ids[i]);
-      if (argindex[i] == 0 && icompute->scalar_flag == 0)
-        error->all(FLERR,"Fix vector compute {} does not calculate a scalar",ids[i]);
-      if (argindex[i] && icompute->vector_flag == 0)
-        error->all(FLERR,"Fix vector compute {} does not calculate a vector",ids[i]);
-      if (argindex[i] && argindex[i] > icompute->size_vector)
-        error->all(FLERR,"Fix vector compute {} vector is accessed out-of-range",ids[i]);
+  int value, finalvalue;
+  bool first = true;
+  for (auto &val : values) {
+    if (val.which == ArgInfo::COMPUTE) {
+      auto icompute = modify->get_compute_by_id(val.id);
+      if (!icompute) error->all(FLERR, "Compute ID {} for fix vector does not exist", val.id);
+      if (val.argindex == 0 && icompute->scalar_flag == 0)
+        error->all(FLERR, "Fix vector compute {} does not calculate a scalar", val.id);
+      if (val.argindex && icompute->vector_flag == 0)
+        error->all(FLERR, "Fix vector compute {} does not calculate a vector", val.id);
+      if (val.argindex && (val.argindex > icompute->size_vector))
+        error->all(FLERR, "Fix vector compute {} vector is accessed out-of-range", val.id);
 
-      if (argindex[i] == 0) value = icompute->extscalar;
-      else if (icompute->extvector >= 0) value = icompute->extvector;
-      else value = icompute->extlist[argindex[i]-1];
+      if (val.argindex == 0)
+        value = icompute->extscalar;
+      else if (icompute->extvector >= 0)
+        value = icompute->extvector;
+      else
+        value = icompute->extlist[val.argindex - 1];
+      val.val.c = icompute;
 
-    } else if (which[i] == ArgInfo::FIX) {
-      auto ifix = modify->get_fix_by_id(ids[i]);
-      if (!ifix) error->all(FLERR,"Fix ID {} for fix vector does not exist",ids[i]);
-      if (argindex[i] == 0 && ifix->scalar_flag == 0)
-        error->all(FLERR,"Fix vector fix {} does not calculate a scalar",ids[i]);
-      if (argindex[i] && ifix->vector_flag == 0)
-        error->all(FLERR,"Fix vector fix {} does not calculate a vector",ids[i]);
-      if (argindex[i] && argindex[i] > ifix->size_vector)
-        error->all(FLERR,"Fix vector fix {} vector is accessed out-of-range",ids[i]);
+    } else if (val.which == ArgInfo::FIX) {
+      auto ifix = modify->get_fix_by_id(val.id);
+      if (!ifix) error->all(FLERR, "Fix ID {} for fix vector does not exist", val.id);
+      if (val.argindex == 0 && ifix->scalar_flag == 0)
+        error->all(FLERR, "Fix vector fix {} does not calculate a scalar", val.id);
+      if (val.argindex && ifix->vector_flag == 0)
+        error->all(FLERR, "Fix vector fix {} does not calculate a vector", val.id);
+      if (val.argindex && val.argindex > ifix->size_vector)
+        error->all(FLERR, "Fix vector fix {} vector is accessed out-of-range", val.id);
       if (nevery % ifix->global_freq)
-        error->all(FLERR,"Fix for fix {} vector not computed at compatible time",ids[i]);
+        error->all(FLERR, "Fix for fix {} vector not computed at compatible time", val.id);
 
-      if (argindex[i] == 0) value = ifix->extvector;
-      else value = ifix->extarray;
+      if (val.argindex == 0)
+        value = ifix->extvector;
+      else
+        value = ifix->extarray;
+      val.val.f = ifix;
 
-    } else if (which[i] == ArgInfo::VARIABLE) {
-      int ivariable = input->variable->find(ids[i]);
+    } else if (val.which == ArgInfo::VARIABLE) {
+      int ivariable = input->variable->find(val.id.c_str());
       if (ivariable < 0)
-        error->all(FLERR,"Variable name {} for fix vector does not exist",ids[i]);
-      if (argindex[i] == 0 && input->variable->equalstyle(ivariable) == 0)
-        error->all(FLERR,"Fix vector variable {} is not equal-style variable",ids[i]);
-      if (argindex[i] && input->variable->vectorstyle(ivariable) == 0)
-        error->all(FLERR,"Fix vector variable {} is not vector-style variable",ids[i]);
+        error->all(FLERR, "Variable name {} for fix vector does not exist", val.id);
+      if (val.argindex == 0 && input->variable->equalstyle(ivariable) == 0)
+        error->all(FLERR, "Fix vector variable {} is not equal-style variable", val.id);
+      if (val.argindex && input->variable->vectorstyle(ivariable) == 0)
+        error->all(FLERR, "Fix vector variable {} is not vector-style variable", val.id);
       value = 0;
+      val.val.v = ivariable;
     }
 
-    if (i == 0) finalvalue = value;
-    else if (value != finalvalue)
-      error->all(FLERR,"Fix vector cannot set output array intensive/extensive from these inputs");
+    if (first) {
+      finalvalue = value;
+      first = false;
+    } else if (value != finalvalue)
+      error->all(FLERR, "Fix vector cannot set output array intensive/extensive from these inputs");
   }
 
-  if (nvalues == 1) {
+  if (values.size() == 1) {
     vector_flag = 1;
     extvector = finalvalue;
   } else {
     array_flag = 1;
-    size_array_cols = nvalues;
+    size_array_cols = values.size();
     extarray = finalvalue;
   }
 
@@ -132,15 +135,17 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
   vector = nullptr;
   array = nullptr;
   ncount = ncountmax = 0;
-  if (nvalues == 1) size_vector = 0;
-  else size_array_rows = 0;
+  if (values.size() == 1)
+    size_vector = 0;
+  else
+    size_array_rows = 0;
 
   // nextstep = next step on which end_of_step does something
   // add nextstep to all computes that store invocation times
   // since don't know a priori which are invoked by this fix
   // once in end_of_step() can set timestep for ones actually invoked
 
-  nextstep = (update->ntimestep/nevery)*nevery;
+  nextstep = (update->ntimestep / nevery) * nevery;
   if (nextstep < update->ntimestep) nextstep += nevery;
   modify->addstep_compute_all(nextstep);
 
@@ -153,12 +158,7 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
 
 FixVector::~FixVector()
 {
-  delete [] which;
-  delete [] argindex;
-  delete [] value2index;
-  for (int i = 0; i < nvalues; i++) delete [] ids[i];
-  delete [] ids;
-
+  values.clear();
   memory->destroy(vector);
   memory->destroy(array);
 }
@@ -178,22 +178,19 @@ void FixVector::init()
 {
   // set current indices for all computes,fixes,variables
 
-  for (int i = 0; i < nvalues; i++) {
-    if (which[i] == ArgInfo::COMPUTE) {
-      int icompute = modify->find_compute(ids[i]);
-      if (icompute < 0) error->all(FLERR,"Compute ID {} for fix vector does not exist",id[i]);
-      value2index[i] = icompute;
+  for (auto &val : values) {
+    if (val.which == ArgInfo::COMPUTE) {
+      val.val.c = modify->get_compute_by_id(val.id);
+      if (!val.val.c) error->all(FLERR, "Compute ID {} for fix vector does not exist", val.id);
 
-    } else if (which[i] == ArgInfo::FIX) {
-      int ifix = modify->find_fix(ids[i]);
-      if (ifix < 0) error->all(FLERR,"Fix ID {} for fix vector does not exist",id[i]);
-      value2index[i] = ifix;
+    } else if (val.which == ArgInfo::FIX) {
+      val.val.f = modify->get_fix_by_id(val.id);
+      if (!val.val.f) error->all(FLERR, "Fix ID {} for fix vector does not exist", val.id);
 
-    } else if (which[i] == ArgInfo::VARIABLE) {
-      int ivariable = input->variable->find(ids[i]);
-      if (ivariable < 0)
-        error->all(FLERR,"Variable name for fix vector does not exist");
-      value2index[i] = ivariable;
+    } else if (val.which == ArgInfo::VARIABLE) {
+      int ivariable = input->variable->find(val.id.c_str());
+      if (ivariable < 0) error->all(FLERR, "Variable name for fix vector does not exist");
+      val.val.v = ivariable;
     }
   }
 
@@ -201,11 +198,13 @@ void FixVector::init()
   // use endstep to allow for subsequent runs with "pre no"
   // nsize = # of entries from initialstep to finalstep
 
-  bigint finalstep = update->endstep/nevery * nevery;
+  bigint finalstep = update->endstep / nevery * nevery;
   if (finalstep > update->endstep) finalstep -= nevery;
-  ncountmax = (finalstep-initialstep)/nevery + 1;
-  if (nvalues == 1) memory->grow(vector,ncountmax,"vector:vector");
-  else memory->grow(array,ncountmax,nvalues,"vector:array");
+  ncountmax = (finalstep - initialstep) / nevery + 1;
+  if (values.size() == 1)
+    memory->grow(vector, ncountmax, "vector:vector");
+  else
+    memory->grow(array, ncountmax, values.size(), "vector:array");
 }
 
 /* ----------------------------------------------------------------------
@@ -224,61 +223,64 @@ void FixVector::end_of_step()
   // skip if not step which requires doing something
 
   if (update->ntimestep != nextstep) return;
-  if (ncount == ncountmax)
-    error->all(FLERR,"Overflow of allocated fix vector storage");
+  if (ncount == ncountmax) error->all(FLERR, "Overflow of allocated fix vector storage");
 
   // accumulate results of computes,fixes,variables to local copy
   // compute/fix/variable may invoke computes so wrap with clear/add
 
   double *result;
-  if (nvalues == 1) result = &vector[ncount];
-  else result = array[ncount];
+  if (values.size() == 1)
+    result = &vector[ncount];
+  else
+    result = array[ncount];
 
   modify->clearstep_compute();
 
-  for (int i = 0; i < nvalues; i++) {
-    int m = value2index[i];
+  int i = 0;
+  for (auto &val : values) {
 
     // invoke compute if not previously invoked
 
-    if (which[i] == ArgInfo::COMPUTE) {
-      auto compute = modify->get_compute_by_index(m);
+    if (val.which == ArgInfo::COMPUTE) {
 
-      if (argindex[i] == 0) {
-        if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
-          compute->compute_scalar();
-          compute->invoked_flag |= Compute::INVOKED_SCALAR;
+      if (val.argindex == 0) {
+        if (!(val.val.c->invoked_flag & Compute::INVOKED_SCALAR)) {
+          val.val.c->compute_scalar();
+          val.val.c->invoked_flag |= Compute::INVOKED_SCALAR;
         }
-        result[i] = compute->scalar;
+        result[i] = val.val.c->scalar;
       } else {
-        if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
-          compute->compute_vector();
-          compute->invoked_flag |= Compute::INVOKED_VECTOR;
+        if (!(val.val.c->invoked_flag & Compute::INVOKED_VECTOR)) {
+          val.val.c->compute_vector();
+          val.val.c->invoked_flag |= Compute::INVOKED_VECTOR;
         }
-        result[i] = compute->vector[argindex[i]-1];
+        result[i] = val.val.c->vector[val.argindex - 1];
       }
 
-    // access fix fields, guaranteed to be ready
+      // access fix fields, guaranteed to be ready
 
-    } else if (which[i] == ArgInfo::FIX) {
-      if (argindex[i] == 0)
-        result[i] = modify->get_fix_by_index(m)->compute_scalar();
+    } else if (val.which == ArgInfo::FIX) {
+      if (val.argindex == 0)
+        result[i] = val.val.f->compute_scalar();
       else
-        result[i] = modify->get_fix_by_index(m)->compute_vector(argindex[i]-1);
+        result[i] = val.val.f->compute_vector(val.argindex - 1);
 
-    // evaluate equal-style or vector-style variable
+      // evaluate equal-style or vector-style variable
 
-    } else if (which[i] == ArgInfo::VARIABLE) {
-      if (argindex[i] == 0)
-        result[i] = input->variable->compute_equal(m);
+    } else if (val.which == ArgInfo::VARIABLE) {
+      if (val.argindex == 0)
+        result[i] = input->variable->compute_equal(val.val.v);
       else {
         double *varvec;
-        int nvec = input->variable->compute_vector(m,&varvec);
-        int index = argindex[i];
-        if (nvec < index) result[i] = 0.0;
-        else result[i] = varvec[index-1];
+        int nvec = input->variable->compute_vector(val.val.v, &varvec);
+        int index = val.argindex;
+        if (nvec < index)
+          result[i] = 0.0;
+        else
+          result[i] = varvec[index - 1];
       }
     }
+    ++i;
   }
 
   // trigger computes on next needed step
@@ -289,8 +291,10 @@ void FixVector::end_of_step()
   // update size of vector or array
 
   ncount++;
-  if (nvalues == 1) size_vector++;
-  else size_array_rows++;
+  if (values.size() == 1)
+    size_vector++;
+  else
+    size_array_rows++;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/fix_vector.h b/src/fix_vector.h
index 6d0db294c6..3c2f69b21b 100644
--- a/src/fix_vector.h
+++ b/src/fix_vector.h
@@ -36,9 +36,17 @@ class FixVector : public Fix {
   double compute_array(int, int) override;
 
  private:
-  int nvalues;
-  int *which, *argindex, *value2index;
-  char **ids;
+  struct value_t {
+    int which;
+    int argindex;
+    std::string id;
+    union {
+      class Compute *c;
+      class Fix *f;
+      int v;
+    } val;
+  };
+  std::vector<value_t> values;
 
   bigint nextstep, initialstep;
 
@@ -47,8 +55,6 @@ class FixVector : public Fix {
   double *vector;
   double **array;
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif

From 6aa1d1fb956f5965e0014d1cff95ddaf0bfc5c21 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Tue, 16 Aug 2022 23:26:13 -0500
Subject: [PATCH 271/443] Edited compute reduce and reduce/chunk to make easier
 to parse and more consistent

---
 doc/src/compute_reduce.rst         | 87 ++++++++++++++++--------------
 doc/src/compute_reduce_chunk.rst   | 32 ++++++-----
 doc/src/compute_stress_profile.rst |  3 +-
 3 files changed, 64 insertions(+), 58 deletions(-)

diff --git a/doc/src/compute_reduce.rst b/doc/src/compute_reduce.rst
index c2d85753db..b85b2b7dbb 100644
--- a/doc/src/compute_reduce.rst
+++ b/doc/src/compute_reduce.rst
@@ -10,7 +10,7 @@ compute reduce/region command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID style arg mode input1 input2 ... keyword args ...
 
@@ -25,11 +25,11 @@ Syntax
 
 * mode = *sum* or *min* or *max* or *ave* or *sumsq* or *avesq* or *sumabs* or *aveabs*
 * one or more inputs can be listed
-* input = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name
+* input = *x* or *y* or *z* or *vx* or *vy* or *vz* or *fx* or *fy* or *fz* or c_ID or c_ID[N] or f_ID or f_ID[N] or v_name
 
   .. parsed-literal::
 
-       x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
+       *x*,\ *y*,\ *z*,\ *vx*,\ *vy*,\ *vz*,\ *fx*,\ *fy*,\ *fz* = atom attribute (position, velocity, force component)
        c_ID = per-atom or local vector calculated by a compute with ID
        c_ID[I] = Ith column of per-atom or local array calculated by a compute with ID, I can include wildcard (see below)
        f_ID = per-atom or local vector calculated by a fix with ID
@@ -76,10 +76,10 @@ then divides by the number of values in the vector.  The *sumsq*
 option sums the square of the values in the vector into a global
 total.  The *avesq* setting does the same as *sumsq*, then divides the
 sum of squares by the number of values.  The last two options can be
-useful for calculating the variance of some quantity, e.g. variance =
-sumsq - ave\^2.  The *sumabs* option sums the absolute values in the
-vector into a global total.  The *aveabs* setting does the same as
-*sumabs*, then divides the sum of absolute values by the number of
+useful for calculating the variance of some quantity (e.g., variance =
+sumsq :math:`-` ave\ :math:`^2`).  The *sumabs* option sums the absolute
+values in the vector into a global total.  The *aveabs* setting does the same
+as *sumabs*, then divides the sum of absolute values by the number of
 values.
 
 Each listed input is operated on independently.  For per-atom inputs,
@@ -97,20 +97,21 @@ component) or can be the result of a :doc:`compute <compute>` or
 :doc:`fix <fix>` or the evaluation of an atom-style
 :doc:`variable <variable>`.
 
-Note that for values from a compute or fix, the bracketed index I can
+Note that for values from a compute or fix, the bracketed index :math:`I` can
 be specified using a wildcard asterisk with the index to effectively
-specify multiple values.  This takes the form "\*" or "\*n" or "n\*" or
-"m\*n".  If N = the size of the vector (for *mode* = scalar) or the
+specify multiple values.  This takes the form "\*" or "\*n" or "m\*" or
+"m\*n".  If :math:`N` is the size of the vector (for *mode* = scalar) or the
 number of columns in the array (for *mode* = vector), then an asterisk
-with no numeric values means all indices from 1 to N.  A leading
+with no numeric values means all indices from 1 to :math:`N`.  A leading
 asterisk means all indices from 1 to n (inclusive).  A trailing
-asterisk means all indices from n to N (inclusive).  A middle asterisk
+asterisk means all indices from m to :math:`N` (inclusive).  A middle asterisk
 means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual columns of the array
-had been listed one by one.  E.g. these 2 compute reduce commands are
-equivalent, since the :doc:`compute stress/atom <compute_stress_atom>`
-command creates a per-atom array with 6 columns:
+had been listed one by one. For example, the following two compute reduce
+commands are equivalent, since the
+:doc:`compute stress/atom <compute_stress_atom>` command creates a per-atom
+array with six columns:
 
 .. code-block:: LAMMPS
 
@@ -121,12 +122,13 @@ command creates a per-atom array with 6 columns:
 
 ----------
 
-The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
-self-explanatory.  Note that other atom attributes can be used as
-inputs to this fix by using the :doc:`compute property/atom <compute_property_atom>` command and then specifying
+The atom attribute values (*x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, and
+*fz*) are self-explanatory.  Note that other atom attributes can be used as
+inputs to this fix by using the
+:doc:`compute property/atom <compute_property_atom>` command and then specifying
 an input value from that compute.
 
-If a value begins with "c\_", a compute ID must follow which has been
+If a value begins with "c\_," a compute ID must follow which has been
 previously defined in the input script.  Computes can generate
 per-atom or local quantities.  See the individual
 :doc:`compute <compute>` page for details.  If no bracketed integer
@@ -134,10 +136,10 @@ is appended, the vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the array calculated
 by the compute is used.  Users can also write code for their own
 compute styles and :doc:`add them to LAMMPS <Modify>`.  See the
-discussion above for how I can be specified with a wildcard asterisk
+discussion above for how :math:`I` can be specified with a wildcard asterisk
 to effectively specify multiple values.
 
-If a value begins with "f\_", a fix ID must follow which has been
+If a value begins with "f\_," a fix ID must follow which has been
 previously defined in the input script.  Fixes can generate per-atom
 or local quantities.  See the individual :doc:`fix <fix>` page for
 details.  Note that some fixes only produce their values on certain
@@ -145,27 +147,27 @@ timesteps, which must be compatible with when compute reduce
 references the values, else an error results.  If no bracketed integer
 is appended, the vector calculated by the fix is used.  If a bracketed
 integer is appended, the Ith column of the array calculated by the fix
-is used.  Users can also write code for their own fix style and :doc:`add them to LAMMPS <Modify>`.  See the discussion above for how I can
-be specified with a wildcard asterisk to effectively specify multiple
-values.
+is used.  Users can also write code for their own fix style and
+:doc:`add them to LAMMPS <Modify>`.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
+multiple values.
 
-If a value begins with "v\_", a variable name must follow which has
+If a value begins with "v\_," a variable name must follow which has
 been previously defined in the input script.  It must be an
 :doc:`atom-style variable <variable>`.  Atom-style variables can
 reference thermodynamic keywords and various per-atom attributes, or
 invoke other computes, fixes, or variables when they are evaluated, so
-this is a very general means of generating per-atom quantities to
-reduce.
+this is a very general means of generating per-atom quantities to reduce.
 
 ----------
 
 If the *replace* keyword is used, two indices *vec1* and *vec2* are
-specified, where each index ranges from 1 to the # of input values.
+specified, where each index ranges from 1 to the number of input values.
 The replace keyword can only be used if the *mode* is *min* or *max*\ .
 It works as follows.  A min/max is computed as usual on the *vec2*
-input vector.  The index N of that value within *vec2* is also stored.
+input vector.  The index :math:`N` of that value within *vec2* is also stored.
 Then, instead of performing a min/max on the *vec1* input vector, the
-stored index is used to select the Nth element of the *vec1* vector.
+stored index is used to select the :math:`N`\ th element of the *vec1* vector.
 
 Thus, for example, if you wish to use this compute to find the bond
 with maximum stretch, you can do it as follows:
@@ -178,8 +180,10 @@ with maximum stretch, you can do it as follows:
    thermo_style custom step temp c_3[1] c_3[2] c_3[3]
 
 The first two input values in the compute reduce command are vectors
-with the IDs of the 2 atoms in each bond, using the :doc:`compute property/local <compute_property_local>` command.  The last input
-value is bond distance, using the :doc:`compute bond/local <compute_bond_local>` command.  Instead of taking the
+with the IDs of the 2 atoms in each bond, using the
+:doc:`compute property/local <compute_property_local>` command.  The last input
+value is bond distance, using the
+:doc:`compute bond/local <compute_bond_local>` command.  Instead of taking the
 max of the two atom ID vectors, which does not yield useful
 information in this context, the *replace* keywords will extract the
 atom IDs for the two atoms in the bond of maximum stretch.  These atom
@@ -192,10 +196,13 @@ value.  If multiple inputs are specified, this compute produces a
 global vector of values, the length of which is equal to the number of
 inputs specified.
 
-As discussed below, for the *sum*, *sumabs* and *sumsq* modes, the value(s)
-produced by this compute are all "extensive", meaning their value
+As discussed below, for the *sum*, *sumabs*, and *sumsq* modes, the value(s)
+produced by this compute are all "extensive," meaning their value
 scales linearly with the number of atoms involved.  If normalized
-values are desired, this compute can be accessed by the :doc:`thermo_style custom <thermo_style>` command with :doc:`thermo_modify norm yes <thermo_modify>` set as an option.  Or it can be accessed by a
+values are desired, this compute can be accessed by the
+:doc:`thermo_style custom <thermo_style>` command with
+:doc:`thermo_modify norm yes <thermo_modify>` set as an option.
+Or it can be accessed by a
 :doc:`variable <variable>` that divides by the appropriate atom count.
 
 ----------
@@ -203,17 +210,17 @@ values are desired, this compute can be accessed by the :doc:`thermo_style custo
 Output info
 """""""""""
 
-This compute calculates a global scalar if a single input value is
-specified or a global vector of length N where N is the number of
-inputs, and which can be accessed by indices 1 to N.  These values can
+This compute calculates a global scalar if a single input value is specified
+or a global vector of length :math:`N`, where :math:`N` is the number of
+inputs, and which can be accessed by indices 1 to :math:`N`.  These values can
 be used by any command that uses global scalar or vector values from a
 compute as input.  See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
 All the scalar or vector values calculated by this compute are
-"intensive", except when the *sum*, *sumabs* or *sumsq* modes are used on
+"intensive," except when the *sum*, *sumabs*, or *sumsq* modes are used on
 per-atom or local vectors, in which case the calculated values are
-"extensive".
+"extensive."
 
 The scalar or vector values will be in whatever :doc:`units <units>` the
 quantities being reduced are in.
diff --git a/doc/src/compute_reduce_chunk.rst b/doc/src/compute_reduce_chunk.rst
index 256ff15920..d7e7f5cf08 100644
--- a/doc/src/compute_reduce_chunk.rst
+++ b/doc/src/compute_reduce_chunk.rst
@@ -61,7 +61,7 @@ per-atom values for each chunk.
 
 Note that only atoms in the specified group contribute to the
 reduction operation.  If the *chunkID* compute returns a 0 for the
-chunk ID of an atom (i.e. the atom is not in a chunk defined by the
+chunk ID of an atom (i.e., the atom is not in a chunk defined by the
 :doc:`compute chunk/atom <compute_chunk_atom>` command), that atom will
 also not contribute to the reduction operation.  An input that is a
 compute or fix may define its own group which affects the quantities
@@ -74,18 +74,17 @@ of an atom-style :doc:`variable <variable>`.
 
 Note that for values from a compute or fix, the bracketed index I can
 be specified using a wildcard asterisk with the index to effectively
-specify multiple values.  This takes the form "\*" or "\*n" or "n\*" or
-"m\*n".  If N = the size of the vector (for *mode* = scalar) or the
+specify multiple values.  This takes the form "\*" or "\*n" or "m\*" or
+"m\*n".  If :math:`N` is the size of the vector (for *mode* = scalar) or the
 number of columns in the array (for *mode* = vector), then an asterisk
-with no numeric values means all indices from 1 to N.  A leading
+with no numeric values means all indices from 1 to :math:`N`.  A leading
 asterisk means all indices from 1 to n (inclusive).  A trailing
-asterisk means all indices from n to N (inclusive).  A middle asterisk
+asterisk means all indices from n to :math:`N` (inclusive).  A middle asterisk
 means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual columns of the array
-had been listed one by one.  E.g. these 2 compute reduce/chunk
-commands are equivalent, since the :doc:`compute property/chunk <compute_property_chunk>` command creates a per-atom
-array with 3 columns:
+had been listed one by one.  For example, the folowing two compute reduce/chunk
+commands are equivalent, since the :doc:`compute property/chunk <compute_property_chunk>` command creates a per-atom array with 3 columns:
 
 .. code-block:: LAMMPS
 
@@ -101,13 +100,13 @@ The commands below can be added to the examples/in.micelle script.
 
 Imagine a collection of polymer chains or small molecules with
 hydrophobic end groups.  All the hydrophobic (HP) atoms are assigned
-to a group called "phobic".
+to a group called "phobic."
 
 These commands will assign a unique cluster ID to all HP atoms within
 a specified distance of each other.  A cluster will contain all HP
-atoms in a single molecule, but also the HP atoms in nearby molecules,
-e.g. molecules that have clumped to form a micelle due to the
-attraction induced by the hydrophobicity.  The output of the
+atoms in a single molecule, but also the HP atoms in nearby molecules
+(e.g., molecules that have clumped to form a micelle due to the
+attraction induced by the hydrophobicity).  The output of the
 chunk/reduce command will be a cluster ID per chunk (molecule).
 Molecules with the same cluster ID are in the same micelle.
 
@@ -136,7 +135,7 @@ atoms of that atom's molecule belong to.
 
 The result from compute chunk/spread/atom can be used to define a new
 set of chunks, where all the atoms in all the molecules in the same
-micelle are assigned to the same chunk, i.e. one chunk per micelle.
+micelle are assigned to the same chunk (i.e., one chunk per micelle).
 
 .. code-block:: LAMMPS
 
@@ -144,9 +143,8 @@ micelle are assigned to the same chunk, i.e. one chunk per micelle.
 
 Further analysis on a per-micelle basis can now be performed using any
 of the per-chunk computes listed on the :doc:`Howto chunk <Howto_chunk>`
-doc page.  E.g. count the number of atoms in each micelle, calculate
-its center or mass, shape (moments of inertia), radius of gyration,
-etc.
+doc page (e.g., count the number of atoms in each micelle, calculate
+its center or mass, shape/moments of inertia, and radius of gyration).
 
 .. code-block:: LAMMPS
 
@@ -155,7 +153,7 @@ etc.
 
 Each snapshot in the tmp.micelle file will have one line per micelle
 with its count of atoms, plus a first line for a chunk with all the
-solvent atoms.  By the time 50000 steps have elapsed there are a
+solvent atoms.  By the time 50000 steps have elapsed, there are a
 handful of large micelles.
 
 ----------
diff --git a/doc/src/compute_stress_profile.rst b/doc/src/compute_stress_profile.rst
index 9cd89fdb07..25cf29102e 100644
--- a/doc/src/compute_stress_profile.rst
+++ b/doc/src/compute_stress_profile.rst
@@ -26,8 +26,9 @@ Syntax
 .. parsed-literal::
 
   *stress/cartesian* args = dim bin_width
-    dim = x, y, or z. One or two dim/bin_width pairs may be appended
+    dim = *x* or *y* or *z*
     bin_width = width of the bin
+    one or two dim/bin_width pairs may be appended
   *stress/cylinder* args = zlo zh Rmax bin_width keyword
     zlo = minimum z-boundary for cylinder
     zhi = maximum z-boundary for cylinder

From 6228ca0a2aac2e2e7c2e4294d299b0015138a0b6 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 17 Aug 2022 12:56:28 +0200
Subject: [PATCH 272/443] added old atom and mol id version of bond_neigh which
 is a lot faster than topology version

---
 src/MESONT/pair_mesocnt.cpp         | 268 +++++++++++++++++++++++++++-
 src/MESONT/pair_mesocnt.h           |   9 +-
 src/MESONT/pair_mesocnt_viscous.cpp |   2 +-
 3 files changed, 274 insertions(+), 5 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index f8df017fc4..a5cb261bbc 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -148,7 +148,7 @@ void PairMesoCNT::compute(int eflag, int vflag)
 
   // update bond neighbor list when necessary
 
-  if (update->ntimestep == neighbor->lastcall) bond_neigh();
+  if (update->ntimestep == neighbor->lastcall) bond_neigh_topo();
 
   // iterate over all bonds
 
@@ -804,10 +804,155 @@ double PairMesoCNT::init_one(int /* i */, int /* j */)
 }
 
 /* ----------------------------------------------------------------------
-   update bond neighbor lists
+   update bond neighbor lists based on atom and mol IDs
 ------------------------------------------------------------------------- */
 
-void PairMesoCNT::bond_neigh()
+void PairMesoCNT::bond_neigh_id()
+{
+  int nlocal = atom->nlocal;
+  int **bondlist = neighbor->bondlist;
+  int nbondlist = neighbor->nbondlist;
+
+  int *numneigh = list->numneigh;
+  int *numneigh_max;
+  memory->create(numneigh_max, nbondlist, "pair:numneigh_max");
+
+  for (int i = 0; i < nbondlist; i++) {
+    int i1 = bondlist[i][0];
+    int i2 = bondlist[i][1];
+    int numneigh1, numneigh2;
+
+    // prevent ghost atom with undefined neighbors
+
+    if (i1 > nlocal - 1)
+      numneigh1 = 0;
+    else
+      numneigh1 = numneigh[i1];
+    if (i2 > nlocal - 1)
+      numneigh2 = 0;
+    else
+      numneigh2 = numneigh[i2];
+    numneigh_max[i] = numneigh1 + numneigh2 + 2;
+  }
+
+  // create temporary arrays for chain creation
+
+  memory->create(reduced_nlist, nbondlist, "pair:reduced_nlist");
+  memory->create_ragged(reduced_neighlist, nbondlist, numneigh_max, "pair:reduced_neighlist");
+
+  // reduce neighbors to common list and find longest common list size
+
+  for (int i = 0; i < nbondlist; i++) {
+    int i1 = bondlist[i][0];
+    int i2 = bondlist[i][1];
+
+    neigh_common(i1, i2, reduced_nlist[i], reduced_neighlist[i]);
+
+    // sort list according to atom-id
+
+    sort(reduced_neighlist[i], reduced_nlist[i]);
+  }
+
+  // resize chain arrays
+
+  memory->destroy(numchainlist);
+  memory->destroy(nchainlist);
+  memory->destroy(endlist);
+  memory->destroy(chainlist);
+  
+  memory->grow(selfid, nbondlist, "pair:selfid");
+  memory->grow(selfpos, nbondlist, 2, "pair:selfpos");
+
+  // count neighbor chains per bond
+
+  memory->create(numchainlist, nbondlist, "pair:numchainlist");
+
+  int numchain_max = 0;
+  for (int i = 0; i < nbondlist; i++) {
+    numchainlist[i] = count_chains(reduced_neighlist[i], reduced_nlist[i]);
+    if (numchain_max < numchainlist[i]) numchain_max = numchainlist[i];
+  }
+
+  // count neighbor chain lengths per bond
+
+  memory->create_ragged(nchainlist, nbondlist, numchainlist, "pair:nchainlist");
+
+  for (int i = 0; i < nbondlist; i++)
+    chain_lengths(reduced_neighlist[i], reduced_nlist[i], nchainlist[i]);
+
+  // create connected neighbor chains and check for ends
+  // MEMORY: prevent zero-size array creation for chainlist
+
+  memory->create_ragged(endlist, nbondlist, numchainlist, "pair:endlist");
+  if (numchain_max > 0)
+    memory->create_ragged(chainlist, nbondlist, numchainlist, nchainlist, "pair:chainlist");
+  else
+    memory->create(chainlist, 1, 1, 1, "pair:chainlist");
+
+  int nchain_max = 0;
+  for (int i = 0; i < nbondlist; i++) {
+    int *reduced_neigh = reduced_neighlist[i];
+    int *end = endlist[i];
+    int *nchain = nchainlist[i];
+    int **chain = chainlist[i];
+
+    // set up connected chains and check for ends
+
+    chain_split(reduced_neigh, reduced_nlist[i], nchain, chain, end);
+
+    // find longest chain
+
+    for (int j = 0; j < numchainlist[i]; j++)
+      if (nchain_max < nchain[j]) nchain_max = nchain[j];
+
+    // find selfid and selfpos
+    
+    tagint tag1 = atom->tag[bondlist[i][0]];
+    tagint tag2 = atom->tag[bondlist[i][1]];
+    
+    bool found1 = false;
+    bool found2 = false;
+
+    for (int j = 0; j < numchainlist[i]; j++) {
+      for (int k = 0; k < nchain[j]; k++) {
+        tagint temp_tag = atom->tag[chain[j][k]];
+        if (tag1 == temp_tag) {
+          selfid[i] = j;
+          selfpos[i][0] = k;
+          found1 = true;
+        }
+        else if (tag2 == temp_tag) {
+          selfid[i] = j;
+          selfpos[i][1] = k;
+          found2 = true;
+        }
+
+        if (found1 && found2) break;
+      }
+      if (found1 && found2) break;
+    }
+  }
+
+  // resize potential arrays
+
+  memory->grow(w, nchain_max, "pair:w");
+  memory->grow(wnode, nchain_max, "pair:wnode");
+  memory->grow(dq_w, nchain_max, 3, "pair:dq_w");
+  memory->grow(q1_dq_w, nchain_max, 3, 3, "pair:q1_dq_w");
+  memory->grow(q2_dq_w, nchain_max, 3, 3, "pair:q2_dq_w");
+
+  // destroy temporary arrays for chain creation
+
+  memory->destroy(numneigh_max);
+  memory->destroy(reduced_neighlist);
+  memory->destroy(reduced_nlist);
+}
+
+/* ----------------------------------------------------------------------
+   update bond neighbor lists based on bond topology
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::bond_neigh_topo()
 {
   int nlocal = atom->nlocal;
   int nghost = atom->nghost;
@@ -1120,6 +1265,123 @@ void PairMesoCNT::neigh_common(int i1, int i2, int &numred, int *redlist)
   }
 }
 
+/* ----------------------------------------------------------------------
+   count neighbor chains of given bond
+------------------------------------------------------------------------- */
+
+int PairMesoCNT::count_chains(int *redlist, int numred)
+{
+  if (numred == 0) return 0;
+
+  tagint *tag = atom->tag;
+  tagint *mol = atom->molecule;
+  int count = 1;
+
+  // split neighbor list and count chains
+
+  for (int j = 0; j < numred - 1; j++) {
+    int j1 = redlist[j];
+    int j2 = redlist[j + 1];
+    if (tag[j2] - tag[j1] != 1 || mol[j1] != mol[j2]) count++;
+  }
+
+  return count;
+}
+
+/* ----------------------------------------------------------------------
+   count lengths of neighbor chains of given bond
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::chain_lengths(int *redlist, int numred, int *nchain)
+{
+  if (numred == 0) return;
+
+  tagint *tag = atom->tag;
+  tagint *mol = atom->molecule;
+  int clen = 0;
+  int cid = 0;
+
+  // split neighbor list into connected chains
+
+  for (int j = 0; j < numred - 1; j++) {
+    int j1 = redlist[j];
+    int j2 = redlist[j + 1];
+    clen++;
+    if (tag[j2] - tag[j1] != 1 || mol[j1] != mol[j2]) {
+      nchain[cid++] = clen;
+      clen = 0;
+    }
+  }
+  clen++;
+  nchain[cid++] = clen;
+}
+
+/* ----------------------------------------------------------------------
+   split neighbors into chains and identify ends
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::chain_split(int *redlist, int numred, int *nchain, int **chain, int *end)
+{
+  if (numred == 0) return;
+
+  tagint *tag = atom->tag;
+  tagint *mol = atom->molecule;
+  tagint *type = atom->type;
+  int clen = 0;
+  int cid = 0;
+
+  // split neighbor list into connected chains
+
+  for (int j = 0; j < numred - 1; j++) {
+    int j1 = redlist[j];
+    int j2 = redlist[j + 1];
+    chain[cid][clen++] = j1;
+    if (tag[j2] - tag[j1] != 1 || mol[j1] != mol[j2]) {
+      cid++;
+      clen = 0;
+    }
+  }
+  chain[cid][clen++] = redlist[numred - 1];
+  cid++;
+
+  // check for chain ends
+
+  for (int j = 0; j < cid; j++) {
+    int clen = nchain[j];
+    int cstart = chain[j][0];
+    int cend = chain[j][clen - 1];
+
+    bool estart = match_end(type[cstart]);
+    bool eend = match_end(type[cend]);
+
+    if (estart && eend) end[j] = 3;
+    else if (estart) end[j] = 1;
+    else if (eend) end[j] = 2;
+    else end[j] = 0;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   insertion sort list according to corresponding atom ID
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::sort(int *list, int size)
+{
+  int i, j, temp1, temp2;
+  tagint *tag = atom->tag;
+  for (i = 1; i < size; i++) {
+    j = i;
+    temp1 = list[j - 1];
+    temp2 = list[j];
+    while (j > 0 && tag[temp1] > tag[temp2]) {
+      list[j] = temp1;
+      list[j - 1] = temp2;
+      j--;
+      temp1 = list[j - 1];
+      temp2 = list[j];
+    }
+  }
+}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index 8d8f5e6d83..661c02b380 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -63,9 +63,16 @@ class PairMesoCNT : public Pair {
 
   bool match_end(int);
 
+  int count_chains(int *, int);
+
   void allocate();
-  void bond_neigh();
+  void bond_neigh_id();
+  void bond_neigh_topo();
   void neigh_common(int, int, int &, int *);
+  void chain_lengths(int *, int, int *);
+  void chain_split(int *, int, int *, int **, int *);
+  void sort(int *, int);
+  
   void read_file(const char *);
   void read_data(PotentialFileReader &, double *, double &, double &, int);
   void read_data(PotentialFileReader &, double **, double &, double &, double &, double &, int);
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 8475473cbd..6eadfc4129 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -82,7 +82,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
   // update bond neighbor list when necessary
 
-  if (update->ntimestep == neighbor->lastcall) bond_neigh();
+  if (update->ntimestep == neighbor->lastcall) bond_neigh_topo();
 
   // iterate over all bonds
 

From 8d2fba91975f61c2209fc191d1723740d9161eaa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Aug 2022 03:33:24 -0400
Subject: [PATCH 273/443] modernize fixes langevin, press/berendsen,
 temp/berendsen, temp/rescale

---
 src/fix_langevin.cpp        | 300 +++++++++++++++++-------------------
 src/fix_press_berendsen.cpp |  62 ++++----
 src/fix_temp_berendsen.cpp  |  46 +++---
 src/fix_temp_rescale.cpp    |  43 +++---
 4 files changed, 218 insertions(+), 233 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 98b8f5274a..84a628eefe 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -44,21 +43,20 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{NOBIAS,BIAS};
-enum{CONSTANT,EQUAL,ATOM};
+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
+#define SINERTIA 0.4    // moment of inertia prefactor for sphere
+#define EINERTIA 0.2    // moment of inertia prefactor for ellipsoid
 
 /* ---------------------------------------------------------------------- */
 
 FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg),
-  gjfflag(0), gfactor1(nullptr), gfactor2(nullptr), ratio(nullptr), tstr(nullptr),
-  flangevin(nullptr), tforce(nullptr), franprev(nullptr),
-  lv(nullptr), id_temp(nullptr), random(nullptr)
+    Fix(lmp, narg, arg), gjfflag(0), gfactor1(nullptr), gfactor2(nullptr), ratio(nullptr),
+    tstr(nullptr), flangevin(nullptr), tforce(nullptr), franprev(nullptr), lv(nullptr),
+    id_temp(nullptr), random(nullptr)
 {
-  if (narg < 7) error->all(FLERR,"Illegal fix langevin command");
+  if (narg < 7) error->all(FLERR, "Illegal fix langevin command");
 
   dynamic_group_allow = 1;
   scalar_flag = 1;
@@ -67,30 +65,30 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   ecouple_flag = 1;
   nevery = 1;
 
-  if (utils::strmatch(arg[3],"^v_")) {
-    tstr = utils::strdup(arg[3]+2);
+  if (utils::strmatch(arg[3], "^v_")) {
+    tstr = utils::strdup(arg[3] + 2);
   } else {
-    t_start = utils::numeric(FLERR,arg[3],false,lmp);
+    t_start = utils::numeric(FLERR, arg[3], false, lmp);
     t_target = t_start;
     tstyle = CONSTANT;
   }
 
-  t_stop = utils::numeric(FLERR,arg[4],false,lmp);
-  t_period = utils::numeric(FLERR,arg[5],false,lmp);
-  seed = utils::inumeric(FLERR,arg[6],false,lmp);
+  t_stop = utils::numeric(FLERR, arg[4], false, lmp);
+  t_period = utils::numeric(FLERR, arg[5], false, lmp);
+  seed = utils::inumeric(FLERR, arg[6], false, lmp);
 
-  if (t_period <= 0.0) error->all(FLERR,"Fix langevin period must be > 0.0");
-  if (seed <= 0) error->all(FLERR,"Illegal fix langevin command");
+  if (t_period <= 0.0) error->all(FLERR, "Fix langevin period must be > 0.0");
+  if (seed <= 0) error->all(FLERR, "Illegal fix langevin command");
 
   // initialize Marsaglia RNG with processor-unique seed
 
-  random = new RanMars(lmp,seed + comm->me);
+  random = new RanMars(lmp, seed + comm->me);
 
   // allocate per-type arrays for force prefactors
 
-  gfactor1 = new double[atom->ntypes+1];
-  gfactor2 = new double[atom->ntypes+1];
-  ratio = new double[atom->ntypes+1];
+  gfactor1 = new double[atom->ntypes + 1];
+  gfactor2 = new double[atom->ntypes + 1];
+  ratio = new double[atom->ntypes + 1];
 
   // optional args
 
@@ -105,48 +103,48 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
 
   int iarg = 7;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"angmom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
-      if (strcmp(arg[iarg+1],"no") == 0) ascale = 0.0;
-      else ascale = utils::numeric(FLERR,arg[iarg+1],false,lmp);
+    if (strcmp(arg[iarg], "angmom") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix langevin command");
+      if (strcmp(arg[iarg + 1], "no") == 0)
+        ascale = 0.0;
+      else
+        ascale = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       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) {
+    } 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],"vfull") == 0) {
+      } else if (strcmp(arg[iarg + 1], "vfull") == 0) {
         gjfflag = 1;
         osflag = 1;
-      }
-      else if (strcmp(arg[iarg+1],"vhalf") == 0) {
+      } else if (strcmp(arg[iarg + 1], "vhalf") == 0) {
         gjfflag = 1;
         osflag = 0;
-      }
-      else error->all(FLERR,"Illegal fix langevin command");
+      } else
+        error->all(FLERR, "Illegal fix langevin command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"omega") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
-      oflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+    } else if (strcmp(arg[iarg], "omega") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix langevin command");
+      oflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"scale") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal fix langevin command");
-      int itype = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      double scale = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      if (itype <= 0 || itype > atom->ntypes)
-        error->all(FLERR,"Illegal fix langevin command");
+    } else if (strcmp(arg[iarg], "scale") == 0) {
+      if (iarg + 3 > narg) error->all(FLERR, "Illegal fix langevin command");
+      int itype = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      double scale = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
+      if (itype <= 0 || itype > atom->ntypes) error->all(FLERR, "Illegal fix langevin command");
       ratio[itype] = scale;
       iarg += 3;
-    } else if (strcmp(arg[iarg],"tally") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
-      tallyflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+    } else if (strcmp(arg[iarg], "tally") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix langevin command");
+      tallyflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"zero") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
-      zeroflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+    } else if (strcmp(arg[iarg], "zero") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix langevin command");
+      zeroflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else error->all(FLERR,"Illegal fix langevin command");
+    } else
+      error->all(FLERR, "Illegal fix langevin command");
   }
 
   // set temperature = nullptr, user can override via fix_modify if wants bias
@@ -175,7 +173,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
     FixLangevin::grow_arrays(atom->nmax);
     atom->add_callback(Atom::GROW);
 
-  // initialize franprev to zero
+    // initialize franprev to zero
 
     int nlocal = atom->nlocal;
     for (int i = 0; i < nlocal; i++) {
@@ -194,18 +192,18 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
 FixLangevin::~FixLangevin()
 {
   delete random;
-  delete [] tstr;
-  delete [] gfactor1;
-  delete [] gfactor2;
-  delete [] ratio;
-  delete [] id_temp;
+  delete[] tstr;
+  delete[] gfactor1;
+  delete[] gfactor2;
+  delete[] ratio;
+  delete[] id_temp;
   memory->destroy(flangevin);
   memory->destroy(tforce);
 
   if (gjfflag) {
     memory->destroy(franprev);
     memory->destroy(lv);
-    atom->delete_callback(id,Atom::GROW);
+    atom->delete_callback(id, Atom::GROW);
   }
 }
 
@@ -226,34 +224,38 @@ 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");
+    if (t_period * 2 == update->dt)
+      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;
     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] && utils::strmatch(modify->fix[i]->style,"^nve")) && before) flag = 1;
+      auto ifix = modify->get_fix_by_index(i);
+      if (strcmp(id, ifix->id) == 0)
+        before = 0;
+      else if ((modify->fmask[i] && utils::strmatch(ifix->style, "^nve")) && before)
+        flag = 1;
     }
-    if (flag)
-      error->all(FLERR,"Fix langevin gjf should come before fix nve");
+    if (flag) 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");
+    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");
+    error->all(FLERR, "Fix langevin angmom requires atom style ellipsoid");
 
   // check variable
 
   if (tstr) {
     tvar = input->variable->find(tstr);
-    if (tvar < 0)
-      error->all(FLERR,"Variable name for fix langevin does not exist");
-    if (input->variable->equalstyle(tvar)) tstyle = EQUAL;
-    else if (input->variable->atomstyle(tvar)) tstyle = ATOM;
-    else error->all(FLERR,"Variable for fix langevin is invalid style");
+    if (tvar < 0) error->all(FLERR, "Variable name {} for fix langevin does not exist", tstr);
+    if (input->variable->equalstyle(tvar))
+      tstyle = EQUAL;
+    else if (input->variable->atomstyle(tvar))
+      tstyle = ATOM;
+    else
+      error->all(FLERR, "Variable {} for fix langevin is invalid style", tstr);
   }
 
   // if oflag or ascale set, check that all group particles are finite-size
@@ -265,14 +267,12 @@ void FixLangevin::init()
 
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit)
-        if (radius[i] == 0.0)
-          error->one(FLERR,"Fix langevin omega requires extended particles");
+        if (radius[i] == 0.0) error->one(FLERR, "Fix langevin omega requires extended particles");
   }
 
   if (ascale) {
-    avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-    if (!avec)
-      error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid");
+    avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+    if (!avec) error->all(FLERR, "Fix langevin angmom requires atom style ellipsoid");
 
     int *ellipsoid = atom->ellipsoid;
     int *mask = atom->mask;
@@ -280,8 +280,7 @@ void FixLangevin::init()
 
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit)
-        if (ellipsoid[i] < 0)
-          error->one(FLERR,"Fix langevin angmom requires extended particles");
+        if (ellipsoid[i] < 0) error->one(FLERR, "Fix langevin angmom requires extended particles");
   }
 
   // set force prefactors
@@ -289,30 +288,30 @@ 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]) / force->ftm2v;
       if (gjfflag)
-        gfactor2[i] = sqrt(atom->mass[i]) *
-          sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
-          force->ftm2v;
+        gfactor2[i] *= sqrt(2.0 * force->boltz / t_period / update->dt / force->mvv2e);
       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]);
+        gfactor2[i] *= sqrt(24.0 * force->boltz / t_period / update->dt / force->mvv2e);
+      gfactor1[i] *= 1.0 / ratio[i];
+      gfactor2[i] *= 1.0 / sqrt(ratio[i]);
     }
   }
 
-  if (temperature && temperature->tempbias) tbiasflag = BIAS;
-  else tbiasflag = NOBIAS;
+  if (temperature && temperature->tempbias)
+    tbiasflag = BIAS;
+  else
+    tbiasflag = NOBIAS;
 
-  if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+  if (utils::strmatch(update->integrate_style, "^respa")) {
+    nlevels_respa = (static_cast<Respa *>(update->integrate))->nlevels;
+    if (gjfflag) error->all(FLERR, "Fix langevin gjf and run style respa are not compatible");
+  }
 
-  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);
-  if (gjfflag) gjfsib = 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);
+    gjfsib = sqrt(1.0 + update->dt / 2.0 / t_period);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -336,13 +335,11 @@ 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];
-          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 (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 {
@@ -352,22 +349,21 @@ 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];
-          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 (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 (utils::strmatch(update->integrate_style,"^verlet"))
+  if (utils::strmatch(update->integrate_style, "^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
-    post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    auto respa = static_cast<Respa *>(update->integrate);
+    respa->copy_flevel_f(nlevels_respa - 1);
+    post_force_respa(vflag, nlevels_respa - 1, 0);
+    respa->copy_f_flevel(nlevels_respa - 1);
   }
   if (gjfflag) {
     double dtfm;
@@ -390,7 +386,7 @@ void FixLangevin::setup(int vflag)
           lv[i][1] = v[i][1];
           lv[i][2] = v[i][2];
         }
-//
+      //
     } else {
       for (int i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) {
@@ -427,6 +423,7 @@ void FixLangevin::initial_integrate(int /* vflag */)
 }
 
 /* ---------------------------------------------------------------------- */
+// clang-format off
 
 void FixLangevin::post_force(int /*vflag*/)
 {
@@ -575,8 +572,7 @@ void FixLangevin::post_force_respa(int vflag, int ilevel, int /*iloop*/)
    modify forces using one of the many Langevin styles
 ------------------------------------------------------------------------- */
 
-template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
-           int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
+template<int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
 void FixLangevin::post_force_templated()
 {
   double gamma1,gamma2;
@@ -988,6 +984,7 @@ void FixLangevin::end_of_step()
   energy += energy_onestep*update->dt;
 }
 
+// clang-format on
 /* ---------------------------------------------------------------------- */
 
 void FixLangevin::reset_target(double t_new)
@@ -1001,20 +998,17 @@ void FixLangevin::reset_dt()
 {
   if (atom->mass) {
     for (int i = 1; i <= atom->ntypes; i++) {
+      gfactor2[i] = sqrt(atom->mass[i]) / force->ftm2v;
       if (gjfflag)
-        gfactor2[i] = sqrt(atom->mass[i]) *
-          sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
-          force->ftm2v;
+        gfactor2[i] *= sqrt(2.0 * force->boltz / t_period / update->dt / force->mvv2e);
       else
-        gfactor2[i] = sqrt(atom->mass[i]) *
-          sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
-          force->ftm2v;
-      gfactor2[i] *= 1.0/sqrt(ratio[i]);
+        gfactor2[i] *= sqrt(24.0 * force->boltz / t_period / update->dt / force->mvv2e);
+      gfactor2[i] *= 1.0 / sqrt(ratio[i]);
     }
   }
   if (gjfflag) {
-    gjfa = (1.0-update->dt/2.0/t_period)/(1.0+update->dt/2.0/t_period);
-    gjfsib = sqrt(1.0+update->dt/2.0/t_period);
+    gjfa = (1.0 - update->dt / 2.0 / t_period) / (1.0 + update->dt / 2.0 / t_period);
+    gjfsib = sqrt(1.0 + update->dt / 2.0 / t_period);
   }
 }
 
@@ -1022,21 +1016,19 @@ void FixLangevin::reset_dt()
 
 int FixLangevin::modify_param(int narg, char **arg)
 {
-  if (strcmp(arg[0],"temp") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
-    delete [] id_temp;
+  if (strcmp(arg[0], "temp") == 0) {
+    if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
+    delete[] id_temp;
     id_temp = utils::strdup(arg[1]);
-
-    int icompute = modify->find_compute(id_temp);
-    if (icompute < 0)
-      error->all(FLERR,"Could not find fix_modify temperature ID");
-    temperature = modify->compute[icompute];
+    temperature = modify->get_compute_by_id(id_temp);
+    if (!temperature)
+      error->all(FLERR, "Could not find fix_modify temperature compute ID: {}", id_temp);
 
     if (temperature->tempflag == 0)
-      error->all(FLERR,
-                 "Fix_modify temperature ID does not compute temperature");
+      error->all(FLERR, "Fix_modify temperature compute {} does not compute temperature", id_temp);
     if (temperature->igroup != igroup && comm->me == 0)
-      error->warning(FLERR,"Group for fix_modify temp != fix group");
+      error->warning(FLERR, "Group for fix_modify temp != fix group: {} vs {}",
+                     group->names[igroup], group->names[temperature->igroup]);
     return 2;
   }
   return 0;
@@ -1059,29 +1051,27 @@ double FixLangevin::compute_scalar()
     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;
+          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]);
+          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;
+      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_me = energy - 0.5 * energy_onestep * update->dt;
 
   double energy_all;
-  MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&energy_me, &energy_all, 1, MPI_DOUBLE, MPI_SUM, world);
   return -energy_all;
 }
 
@@ -1092,9 +1082,7 @@ double FixLangevin::compute_scalar()
 void *FixLangevin::extract(const char *str, int &dim)
 {
   dim = 0;
-  if (strcmp(str,"t_target") == 0) {
-    return &t_target;
-  }
+  if (strcmp(str, "t_target") == 0) { return &t_target; }
   return nullptr;
 }
 
@@ -1105,9 +1093,9 @@ void *FixLangevin::extract(const char *str, int &dim)
 double FixLangevin::memory_usage()
 {
   double bytes = 0.0;
-  if (gjfflag) bytes += (double)atom->nmax*6 * sizeof(double);
-  if (tallyflag || osflag) bytes += (double)atom->nmax*3 * sizeof(double);
-  if (tforce) bytes += (double)atom->nmax * sizeof(double);
+  if (gjfflag) bytes += (double) atom->nmax * 6 * sizeof(double);
+  if (tallyflag || osflag) bytes += (double) atom->nmax * 3 * sizeof(double);
+  if (tforce) bytes += (double) atom->nmax * sizeof(double);
   return bytes;
 }
 
@@ -1117,8 +1105,8 @@ double FixLangevin::memory_usage()
 
 void FixLangevin::grow_arrays(int nmax)
 {
-  memory->grow(franprev,nmax,3,"fix_langevin:franprev");
-  memory->grow(lv,nmax,3,"fix_langevin:lv");
+  memory->grow(franprev, nmax, 3, "fix_langevin:franprev");
+  memory->grow(lv, nmax, 3, "fix_langevin:lv");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp
index f80acce8c4..67802654ba 100644
--- a/src/fix_press_berendsen.cpp
+++ b/src/fix_press_berendsen.cpp
@@ -21,6 +21,7 @@
 #include "error.h"
 #include "fix_deform.h"
 #include "force.h"
+#include "group.h"
 #include "kspace.h"
 #include "modify.h"
 #include "update.h"
@@ -240,14 +241,14 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) :
 
 FixPressBerendsen::~FixPressBerendsen()
 {
-  delete [] rfix;
+  delete[] rfix;
 
   // delete temperature and pressure if fix created them
 
   if (tflag) modify->delete_compute(id_temp);
   if (pflag) modify->delete_compute(id_press);
-  delete [] id_temp;
-  delete [] id_press;
+  delete[] id_temp;
+  delete[] id_press;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -268,9 +269,9 @@ void FixPressBerendsen::init()
 
   // insure no conflict with fix deform
 
-  for (int i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"deform") == 0) {
-      int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+  for (const auto &ifix : modify->get_fix_list())
+    if (strcmp(ifix->style, "^deform") == 0) {
+      int *dimflag = static_cast<FixDeform *>(ifix)->dimflag;
       if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
           (p_flag[2] && dimflag[2]))
         error->all(FLERR,"Cannot use fix press/berendsen and "
@@ -279,18 +280,16 @@ void FixPressBerendsen::init()
 
   // set temperature and pressure ptrs
 
-  int icompute = modify->find_compute(id_temp);
-  if (icompute < 0)
-    error->all(FLERR,"Temperature ID for fix press/berendsen does not exist");
-  temperature = modify->compute[icompute];
+  temperature = modify->get_compute_by_id(id_temp);
+  if (!temperature)
+    error->all(FLERR, "Temperature compute ID {} for fix press/berendsen does not exist", id_temp);
 
   if (temperature->tempbias) which = BIAS;
   else which = NOBIAS;
 
-  icompute = modify->find_compute(id_press);
-  if (icompute < 0)
-    error->all(FLERR,"Pressure ID for fix press/berendsen does not exist");
-  pressure = modify->compute[icompute];
+  pressure = modify->get_compute_by_id(id_press);
+  if (!pressure)
+    error->all(FLERR, "Pressure compute ID {} for fix press/berendsen does not exist", id_press);
 
   // Kspace setting
 
@@ -300,13 +299,13 @@ void FixPressBerendsen::init()
   // detect if any rigid fixes exist so rigid bodies move when box is remapped
   // rfix[] = indices to each fix rigid
 
-  delete [] rfix;
+  delete[] rfix;
   nrigid = 0;
   rfix = nullptr;
 
   for (int i = 0; i < modify->nfix; i++)
     if (modify->fix[i]->rigid_flag) nrigid++;
-  if (nrigid) {
+  if (nrigid > 0) {
     rfix = new int[nrigid];
     nrigid = 0;
     for (int i = 0; i < modify->nfix; i++)
@@ -460,24 +459,25 @@ int FixPressBerendsen::modify_param(int narg, char **arg)
       modify->delete_compute(id_temp);
       tflag = 0;
     }
-    delete [] id_temp;
+    delete[] id_temp;
     id_temp = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(arg[1]);
-    if (icompute < 0) error->all(FLERR,"Could not find fix_modify temperature ID");
-    temperature = modify->compute[icompute];
+    temperature = modify->get_compute_by_id(arg[1]);
+    if (!temperature)
+      error->all(FLERR,"Could not find fix_modify temperature compute ID: ", arg[1]);
 
     if (temperature->tempflag == 0)
-      error->all(FLERR,"Fix_modify temperature ID does not compute temperature");
+      error->all(FLERR,"Fix_modify temperature compute {} does not compute temperature", arg[1]);
     if (temperature->igroup != 0 && comm->me == 0)
-      error->warning(FLERR,"Temperature for NPT is not for group all");
+      error->warning(FLERR,"Temperature compute {} for fix {} is not for group all: {}",
+                     arg[1], style, group->names[temperature->igroup]);
 
     // reset id_temp of pressure to new temperature ID
 
-    icompute = modify->find_compute(id_press);
-    if (icompute < 0)
-      error->all(FLERR,"Pressure ID for fix press/berendsen does not exist");
-    modify->compute[icompute]->reset_extra_compute_fix(id_temp);
+    auto icompute = modify->get_compute_by_id(id_press);
+    if (!icompute)
+      error->all(FLERR,"Pressure compute ID {} for fix {} does not exist", id_press, style);
+    icompute->reset_extra_compute_fix(id_temp);
 
     return 2;
 
@@ -487,15 +487,13 @@ int FixPressBerendsen::modify_param(int narg, char **arg)
       modify->delete_compute(id_press);
       pflag = 0;
     }
-    delete [] id_press;
+    delete[] id_press;
     id_press = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(arg[1]);
-    if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
-    pressure = modify->compute[icompute];
-
+    pressure = modify->get_compute_by_id(arg[1]);
+    if (pressure) error->all(FLERR,"Could not find fix_modify pressure compute ID: {}", arg[1]);
     if (pressure->pressflag == 0)
-      error->all(FLERR,"Fix_modify pressure ID does not compute pressure");
+      error->all(FLERR,"Fix_modify pressure compute {} does not compute pressure", arg[1]);
     return 2;
   }
   return 0;
diff --git a/src/fix_temp_berendsen.cpp b/src/fix_temp_berendsen.cpp
index 26c14e842d..07ad556943 100644
--- a/src/fix_temp_berendsen.cpp
+++ b/src/fix_temp_berendsen.cpp
@@ -40,7 +40,8 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   tstr(nullptr), id_temp(nullptr), tflag(0)
 {
-  if (narg != 6) error->all(FLERR,"Illegal fix temp/berendsen command");
+  if (narg != 6)
+    error->all(FLERR,"Illegal fix {} command: expected 6 arguments but found {}", style, narg);
 
   // Berendsen thermostat should be applied every step
 
@@ -68,7 +69,7 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
   // error checks
 
   if (t_period <= 0.0)
-    error->all(FLERR,"Fix temp/berendsen period must be > 0.0");
+    error->all(FLERR,"Fix temp/berendsen Tdamp period must be > 0.0");
 
   // create a new compute temp style
   // id = fix-ID + temp, compute group = fix group
@@ -84,12 +85,12 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
 
 FixTempBerendsen::~FixTempBerendsen()
 {
-  delete [] tstr;
+  delete[] tstr;
 
   // delete temperature if fix created it
 
   if (tflag) modify->delete_compute(id_temp);
-  delete [] id_temp;
+  delete[] id_temp;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -110,18 +111,17 @@ void FixTempBerendsen::init()
   if (tstr) {
     tvar = input->variable->find(tstr);
     if (tvar < 0)
-      error->all(FLERR,"Variable name for fix temp/berendsen does not exist");
+      error->all(FLERR,"Variable name {} for fix temp/berendsen does not exist", tstr);
     if (input->variable->equalstyle(tvar)) tstyle = EQUAL;
-    else error->all(FLERR,"Variable for fix temp/berendsen is invalid style");
+    else error->all(FLERR,"Variable {} for fix temp/berendsen is invalid style", tstr);
   }
 
-  int icompute = modify->find_compute(id_temp);
-  if (icompute < 0)
-    error->all(FLERR,"Temperature ID for fix temp/berendsen does not exist");
-  temperature = modify->compute[icompute];
+  temperature = modify->get_compute_by_id(id_temp);
+  if (!temperature)
+    error->all(FLERR,"Temperature compute ID {} for fix {} does not exist", id_temp, style);
 
   if (modify->check_rigid_group_overlap(groupbit))
-    error->warning(FLERR,"Cannot thermostat atoms in rigid bodies");
+    error->warning(FLERR,"Cannot thermostat atoms in rigid bodies with fix {}", style);
 
   if (temperature->tempbias) which = BIAS;
   else which = NOBIAS;
@@ -139,8 +139,7 @@ void FixTempBerendsen::end_of_step()
   if (tdof < 1) return;
 
   if (t_current == 0.0)
-    error->all(FLERR,
-               "Computed temperature for fix temp/berendsen cannot be 0.0");
+    error->all(FLERR, "Computed current temperature for fix temp/berendsen must not be 0.0");
 
   double delta = update->ntimestep - update->beginstep;
   if (delta != 0.0) delta /= update->endstep - update->beginstep;
@@ -154,8 +153,8 @@ void FixTempBerendsen::end_of_step()
     modify->clearstep_compute();
     t_target = input->variable->compute_equal(tvar);
     if (t_target < 0.0)
-      error->one(FLERR,
-                 "Fix temp/berendsen variable returned negative temperature");
+      error->one(FLERR, "Fix temp/berendsen variable {} returned negative temperature",
+                 input->variable->names[tvar]);
     modify->addstep_compute(update->ntimestep + nevery);
   }
 
@@ -198,24 +197,23 @@ void FixTempBerendsen::end_of_step()
 int FixTempBerendsen::modify_param(int narg, char **arg)
 {
   if (strcmp(arg[0],"temp") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
     if (tflag) {
       modify->delete_compute(id_temp);
       tflag = 0;
     }
-    delete [] id_temp;
+    delete[] id_temp;
     id_temp = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(id_temp);
-    if (icompute < 0)
-      error->all(FLERR,"Could not find fix_modify temperature ID");
-    temperature = modify->compute[icompute];
+    temperature = modify->get_compute_by_id(id_temp);
+    if (!temperature)
+      error->all(FLERR,"Could not find fix_modify temperature compute {}", id_temp);
 
     if (temperature->tempflag == 0)
-      error->all(FLERR,
-                 "Fix_modify temperature ID does not compute temperature");
+      error->all(FLERR, "Fix_modify temperature compute {} does not compute temperature", id_temp);
     if (temperature->igroup != igroup && comm->me == 0)
-      error->warning(FLERR,"Group for fix_modify temp != fix group");
+      error->warning(FLERR, "Group for fix_modify temp != fix group: {} vs {}",
+                     group->names[igroup], group->names[temperature->igroup]);
     return 2;
   }
   return 0;
diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp
index 41fb49e3f4..b3528190a8 100644
--- a/src/fix_temp_rescale.cpp
+++ b/src/fix_temp_rescale.cpp
@@ -40,10 +40,10 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   tstr(nullptr), id_temp(nullptr), tflag(0)
 {
-  if (narg < 8) error->all(FLERR,"Illegal fix temp/rescale command");
+  if (narg < 8)  utils::missing_cmd_args(FLERR, "fix temp/rescale", error);
 
   nevery = utils::inumeric(FLERR,arg[3],false,lmp);
-  if (nevery <= 0) error->all(FLERR,"Illegal fix temp/rescale command");
+  if (nevery <= 0) error->all(FLERR, "Invalid fix temp/rescale every argument: {}", nevery);
 
   restart_global = 1;
   scalar_flag = 1;
@@ -66,6 +66,10 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
   t_window = utils::numeric(FLERR,arg[6],false,lmp);
   fraction = utils::numeric(FLERR,arg[7],false,lmp);
 
+  if (t_stop < 0) error->all(FLERR, "Invalid fix temp/rescale Tstop argument: {}", t_stop);
+  if (t_window < 0) error->all(FLERR, "Invalid fix temp/rescale window argument: {}", t_window);
+  if (fraction <= 0) error->all(FLERR, "Invalid fix temp/rescale fraction argument: {}", fraction);
+
   // create a new compute temp
   // id = fix-ID + temp, compute group = fix group
 
@@ -80,12 +84,12 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
 
 FixTempRescale::~FixTempRescale()
 {
-  delete [] tstr;
+  delete[] tstr;
 
   // delete temperature if fix created it
 
   if (tflag) modify->delete_compute(id_temp);
-  delete [] id_temp;
+  delete[] id_temp;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -106,15 +110,14 @@ void FixTempRescale::init()
   if (tstr) {
     tvar = input->variable->find(tstr);
     if (tvar < 0)
-      error->all(FLERR,"Variable name for fix temp/rescale does not exist");
+      error->all(FLERR,"Variable name {} for fix temp/rescale does not exist", tstr);
     if (input->variable->equalstyle(tvar)) tstyle = EQUAL;
-    else error->all(FLERR,"Variable for fix temp/rescale is invalid style");
+    else error->all(FLERR,"Variable {} for fix temp/rescale is invalid style", tstr);
   }
 
-  int icompute = modify->find_compute(id_temp);
-  if (icompute < 0)
-    error->all(FLERR,"Temperature ID for fix temp/rescale does not exist");
-  temperature = modify->compute[icompute];
+  temperature = modify->get_compute_by_id(id_temp);
+  if (!temperature)
+    error->all(FLERR,"Temperature ID {} for fix temp/rescale does not exist", id_temp);
 
   if (temperature->tempbias) which = BIAS;
   else which = NOBIAS;
@@ -147,8 +150,7 @@ void FixTempRescale::end_of_step()
     modify->clearstep_compute();
     t_target = input->variable->compute_equal(tvar);
     if (t_target < 0.0)
-      error->one(FLERR,
-                 "Fix temp/rescale variable returned negative temperature");
+      error->one(FLERR, "Fix temp/rescale variable returned negative temperature");
     modify->addstep_compute(update->ntimestep + nevery);
   }
 
@@ -195,24 +197,23 @@ void FixTempRescale::end_of_step()
 int FixTempRescale::modify_param(int narg, char **arg)
 {
   if (strcmp(arg[0],"temp") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2)  utils::missing_cmd_args(FLERR, "fix_modify", error);
     if (tflag) {
       modify->delete_compute(id_temp);
       tflag = 0;
     }
-    delete [] id_temp;
+    delete[] id_temp;
     id_temp = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(id_temp);
-    if (icompute < 0)
-      error->all(FLERR,"Could not find fix_modify temperature ID");
-    temperature = modify->compute[icompute];
+    temperature = modify->get_compute_by_id(id_temp);
+    if (!temperature)
+      error->all(FLERR,"Could not find fix_modify temperature compute {}", id_temp);
 
     if (temperature->tempflag == 0)
-      error->all(FLERR,
-                 "Fix_modify temperature ID does not compute temperature");
+      error->all(FLERR, "Fix_modify temperature compute {} does not compute temperature", id_temp);
     if (temperature->igroup != igroup && comm->me == 0)
-      error->warning(FLERR,"Group for fix_modify temp != fix group");
+      error->warning(FLERR, "Group for fix_modify temp != fix group: {} vs {}",
+                     group->names[igroup], group->names[temperature->igroup]);
     return 2;
   }
   return 0;

From 60c9f6226862af7647e2366ecd0e0d9323be3981 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 17 Aug 2022 14:52:25 +0200
Subject: [PATCH 274/443] added input file toggle for neighbor list mode,
 changed order of arguments and made neighbor list + potential mode arguments
 optional

---
 src/MESONT/pair_mesocnt.cpp | 41 +++++++++++++++++++++++++++++--------
 src/MESONT/pair_mesocnt.h   |  2 +-
 2 files changed, 33 insertions(+), 10 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index a5cb261bbc..a0ef666527 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -148,7 +148,10 @@ void PairMesoCNT::compute(int eflag, int vflag)
 
   // update bond neighbor list when necessary
 
-  if (update->ntimestep == neighbor->lastcall) bond_neigh_topo();
+  if (update->ntimestep == neighbor->lastcall) {
+    if (neigh_flag) bond_neigh_topo();
+    else bond_neigh_id();
+  }
 
   // iterate over all bonds
 
@@ -693,16 +696,36 @@ void PairMesoCNT::allocate()
 
 void PairMesoCNT::settings(int narg, char **arg)
 {
-  if (narg != 2) error->all(FLERR, "Illegal pair_style command");
+  if (narg < 1 || narg > 3) error->all(FLERR, "Illegal pair_style command");
   
-  if (strcmp(arg[0], "segment") == 0)
-    segment_flag = true;
-  else if (strcmp(arg[0], "chain") == 0)
-    segment_flag = false;
-  else
-    error->all(FLERR, "Unknown first argument in pair_style mesocnt command, must be 'chain' or 'segment'");
+  neigh_cutoff = utils::numeric(FLERR, arg[0], false, lmp);
+  
+  // segment flag (default false)
+
+  if (narg > 1) {
+    if (strcmp(arg[1], "segment") == 0)
+      segment_flag = true;
+    else if (strcmp(arg[1], "chain") == 0)
+      segment_flag = false;
+    else
+      error->all(FLERR, "Unknown second argument in pair_style mesocnt command, must be 'chain' or 'segment'");
+  }
+  else
+    segment_flag = false;
+
+  // neigh flag (default false)
+
+  if (narg > 2) {
+    if (strcmp(arg[2], "topology") == 0)
+      neigh_flag = true;
+    else if (strcmp(arg[2], "id") == 0)
+      neigh_flag = false;
+    else
+      error->all(FLERR, "Unknown third argument in pair_style mesocnt command, must be 'id' or 'topology'");
+  }
+  else
+    neigh_flag = false;
 
-  neigh_cutoff = utils::numeric(FLERR, arg[1], false, lmp);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index 661c02b380..9a2ec0fec4 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -42,7 +42,7 @@ class PairMesoCNT : public Pair {
   int **reduced_neighlist, **nchainlist, **endlist, **selfpos;
   int ***chainlist;
 
-  bool segment_flag;
+  bool segment_flag, neigh_flag;
 
   double ang, ang_inv, eunit, funit;
   double delta1, delta2;

From 6297d89382c31117179621dfdddcb2af3bd30336 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 17 Aug 2022 16:50:16 +0200
Subject: [PATCH 275/443] use std::set_union for neigh_common, reduces
 complexity from o(n^2) to o(n log(n))

---
 src/MESONT/pair_mesocnt.cpp | 71 ++++++++++++++++++++-----------------
 1 file changed, 38 insertions(+), 33 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index a0ef666527..31ca825676 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -31,6 +31,7 @@
 #include "potential_file_reader.h"
 #include "update.h"
 
+#include <algorithm>
 #include <cmath>
 #include <cstring>
 #include <string>
@@ -1246,45 +1247,49 @@ void PairMesoCNT::neigh_common(int i1, int i2, int &numred, int *redlist)
   int numneigh1, numneigh2;
   int *neighlist1, *neighlist2;
 
+  numred = 0;
+  
   // prevent ghost atom with undefined neighbors
 
-  if (i1 > nlocal - 1)
-    numneigh1 = 0;
-  else {
-    neighlist1 = firstneigh[i1];
-    numneigh1 = numneigh[i1];
+  if (i1 > nlocal - 1 && i2 > nlocal - 1) {
+    return;
   }
-  if (i2 > nlocal - 1)
-    numneigh2 = 0;
-  else {
-    neighlist2 = firstneigh[i2];
+  else if (i1 > nlocal - 1) {
     numneigh2 = numneigh[i2];
+    neighlist2 = firstneigh[i2];
+    for (int j = 0; j < numneigh2; j++)
+      redlist[numred++] = neighlist2[j] & NEIGHMASK;
+    return;
   }
-
-  numred = 0;
-
-  for (int j = 0; j < numneigh1; j++) {
-    int ind = neighlist1[j] & NEIGHMASK;
-    redlist[numred++] = ind;
+  else if (i2 > nlocal - 1) {
+    numneigh1 = numneigh[i1];
+    neighlist1 = firstneigh[i1];
+    for (int j = 0; j < numneigh1; j++)
+      redlist[numred++] = neighlist1[j] & NEIGHMASK;
+    return;
   }
-  int inflag = 0;
-  for (int j2 = 0; j2 < numneigh2 + 2; j2++) {
-    int ind2;
-    if (j2 == numneigh2) ind2 = i1;
-    else if (j2 == numneigh2 + 1) ind2 = i2;
-    else ind2 = neighlist2[j2] & NEIGHMASK;
-    for (int j1 = 0; j1 < numred; j1++) {
-      int ind1 = redlist[j1] & NEIGHMASK;
-      if (ind1 == ind2) {
-        inflag = 1;
-        break;
-      }
-    }
-    if (inflag) {
-      inflag = 0;
-      continue;
-    }
-    redlist[numred++] = ind2;
+  else {
+    numneigh1 = numneigh[i1];
+    numneigh2 = numneigh[i2];
+    neighlist1 = firstneigh[i1];
+    neighlist2 = firstneigh[i2];
+    
+    for (int j = 0; j < numneigh1; j++)
+      neighlist1[j] &= NEIGHMASK;
+    for (int j = 0; j < numneigh2; j++)
+      neighlist2[j] &= NEIGHMASK;
+
+    // sort and unify of neighbor lists
+    
+    std::sort(neighlist1, neighlist1 + numneigh1);
+    std::sort(neighlist2, neighlist2 + numneigh2);
+    std::vector<int> temp;
+    std::set_union(neighlist1, neighlist1 + numneigh1, neighlist2, neighlist2 + numneigh2, std::back_inserter(temp));
+    
+    for (const auto &j : temp)
+      redlist[numred++] = j;
+    
+    return;
   }
 }
 

From a2714d6cc7238b0722105623d60c01bb7b08dd45 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 17 Aug 2022 17:25:22 +0200
Subject: [PATCH 276/443] updated documentation for mesocnt styles

---
 doc/src/angle_mesocnt.rst | 26 +++++++++++++++++++++-----
 doc/src/pair_mesocnt.rst  | 22 +++++++++++++++-------
 2 files changed, 36 insertions(+), 12 deletions(-)

diff --git a/doc/src/angle_mesocnt.rst b/doc/src/angle_mesocnt.rst
index dcc3912cde..a36b7f5af2 100644
--- a/doc/src/angle_mesocnt.rst
+++ b/doc/src/angle_mesocnt.rst
@@ -29,11 +29,11 @@ The *mesocnt* angle style uses the potential
 .. math::
 
    E = K_\text{H} \Delta \theta^2 \qquad |\Delta \theta| < \Delta \theta_\text{B} \\ 
-   E = K_\text{H} \theta_\text{B}^2 + K_\text{B} (\Delta \theta - \theta_\text{B}) \qquad |\Delta \theta| \geq \Delta \theta_\text{B}
+   E = K_\text{H} \Delta \theta_\text{B}^2 + K_\text{B} (\Delta \theta - \Delta \theta_\text{B}) \qquad |\Delta \theta| \geq \Delta \theta_\text{B}
 
-where :math:`\Delta \theta = \theta - \pi` is the bending angle of the nanotube, :math:`K_\text{H}` and :math:`K_\text{B}` are prefactors for the harmonic and linear regime respectively and :math:`\theta_\text{B}` is the buckling angle. Note that the usual 1/2 factor for the harmonic potential is included in :math:`K_\text{H}`.
+where :math:`\Delta \theta = \theta - \pi` is the bending angle of the nanotube, :math:`K_\text{H}` and :math:`K_\text{B}` are prefactors for the harmonic and linear regime respectively and :math:`\Delta \theta_\text{B}` is the buckling angle. Note that the usual 1/2 factor for the harmonic potential is included in :math:`K_\text{H}`.
 
-The style implements parametrisation presets of :math:`K_\text{H}`, :math:`K_\text{B}` and :math:`\theta_\text{B}` for mesoscopic simulations of 
+The style implements parametrisation presets of :math:`K_\text{H}`, :math:`K_\text{B}` and :math:`\Delta \theta_\text{B}` for mesoscopic simulations of 
 carbon nanotubes based on the atomistic simulations of :ref:`(Srivastava) <Srivastava_2>` and buckling considerations of :ref:`(Zhigilei) <Zhigilei1_1>`.
 
 The following coefficients must be defined for each angle type via the
@@ -65,9 +65,9 @@ In harmonic mode with preset *custom*, the additional paramters are:
 
 * :math:`K_\text{H}` (energy)
 * :math:`K_\text{B}` (energy)
-* :math:`\theta_\text{B}` (degrees)
+* :math:`\Delta \theta_\text{B}` (degrees)
 
-:math:`\theta_\text{B}` is specified in degrees, but LAMMPS converts it to
+:math:`\Delta \theta_\text{B}` is specified in degrees, but LAMMPS converts it to
 radians internally; hence :math:`K_\text{H}` is effectively energy per
 radian\^2 and :math:`K_\text{B}` is energy per radian.
 
@@ -75,6 +75,22 @@ radian\^2 and :math:`K_\text{B}` is energy per radian.
 
 In *buckling* mode, this angle style adds the *buckled* property to all atoms in the simulation, which is an integer flag indicating whether the bending angle at a given atom has exceeded :math:`\Delta \theta_\text{B}`. It can be accessed as an atomic variable, e.g. for custom dump commands, as *i_buckled*. 
 
+.. note::
+
+   If the initial state of the simulation contains buckled nanotubes and :doc:`pair_style mesocnt <pair_mesocnt>` is used, the *i_buckled* atomic variable needs to be initialized before the pair_style is defined by doing a *run 0* command straight after the angle_style command. See below for an example.
+
+If CNTs are already buckled at the start of the simulation, this script will correctly initialize *i_buckled*:
+
+.. code-block:: LAMMPS
+
+   angle_style mesocnt
+   angle_coeff 1 buckling C 10 10 20.0
+
+   run 0
+
+   pair_style mesocnt 60.0
+   pair_coeff * * C_10_10.mesocnt 1
+
 Restrictions
 """"""""""""
 
diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst
index ac9153fc0c..4be5a4ac97 100644
--- a/doc/src/pair_mesocnt.rst
+++ b/doc/src/pair_mesocnt.rst
@@ -12,21 +12,22 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   pair_style style mode neigh_cutoff
+   pair_style style neigh_cutoff mode neigh_mode
 
 * style = *mesocnt* or *mesocnt/viscous*
-* mode = *chain* or *segment*
 * neigh_cutoff = neighbor list cutoff (distance units)
+* mode = *chain* or *segment* (optional)
+* neigh_mode = *id* or *topology* (optional)
 
 Examples
 """"""""
 
 .. code-block:: LAMMPS
 
-   pair_style mesocnt chain 30.0
+   pair_style mesocnt 30.0
    pair_coeff * * C_10_10.mesocnt 2
    
-   pair_style mesocnt/viscous segment 60.0
+   pair_style mesocnt/viscous 60.0 chain topology
    pair_coeff * * C_10_10.mesocnt 0.001 20.0 0.2 2 4
 
 Description
@@ -49,7 +50,7 @@ and implementation details, the reader is referred to the
 original papers :ref:`(Volkov1) <Volkov1>` and
 :ref:`(Volkov2) <Volkov2>`.
 
-The potential supports two modes, *segment* and *chain*. 
+The potential supports two modes, *segment* and *chain*. By default, *chain* mode is enabled. 
 In *segment* mode, interactions are pair-wise between all neighboring segments based on a segment-segment approach (keyword *segment* in pair_style command).
 In *chain* mode, interactions are calculated between each segment and infinitely or 
 semi-infinitely long CNTs as described in :ref:`(Volkov1) <Volkov1>`. 
@@ -61,7 +62,14 @@ significantly and reduces the computational times to the
 same order of magnitude as for regular bead spring models
 where beads interact with the standard :doc:`pair_lj/cut <pair_lj>`
 potential. However, this method is only valid when the curvature of the CNTs in the system is small.
-When CNTs are buckled (see `angle_mesocnt <angle_mesocnt>`), local curvature can be very high and the pair_style automatically switches to *segment* mode for interactions involving buckled CNTs.
+When CNTs are buckled (see :doc:`angle_mesocnt <angle_mesocnt>`), local curvature can be very high and the pair_style automatically switches to *segment* mode for interactions involving buckled CNTs.
+
+The potential further implements two different neighbor list construction modes. Mode *id* uses atom and mol IDs to construct neighbor lists while *topology* modes uses only the bond topology of the system. While *id* mode requires bonded atoms to have consecutive LAMMPS atom IDs and atoms in different CNTs to have different LAMMPS molecule IDs, *topology* mode has no such requirement. Using *id* mode is faster and is enabled by default. 
+
+.. note::
+
+  Neighbor *id* mode requires all CNTs in the system to have distinct LAMMPS molecule IDs and bonded atoms to have consecutive LAMMPS atom IDs. If this is not possible (e.g. in simulations of CNT rings), 
+  *topology* mode needs to be enabled in the pair_style command.
 
 In addition to the LJ interactions described above, style *mesocnt/viscous* explicitly models friction between neighboring segments. Friction forces are a function of the relative velocity between a segment and its neighboring approximate chain (even in *segment* mode) and only act along the axes of the interacting segment and chain. In this potential, friction forces are modelled as a shifted logistic function:
 
@@ -181,7 +189,7 @@ Related commands
 Default
 """""""
 
-none
+mode = chain, neigh_mode = id
 
 ----------
 

From d8cb79da36aff930f15ba84a0efcfc3eab33f9a1 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 17 Aug 2022 17:37:51 +0200
Subject: [PATCH 277/443] added neigh_mode toggle in mesocnt/viscous

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

diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 6eadfc4129..7e7069a7f9 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -82,7 +82,10 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
   // update bond neighbor list when necessary
 
-  if (update->ntimestep == neighbor->lastcall) bond_neigh_topo();
+  if (update->ntimestep == neighbor->lastcall) {
+    if (neigh_flag) bond_neigh_topo();
+    else bond_neigh_id();
+  }
 
   // iterate over all bonds
 

From 7879a4f83781c2d31c99e9f335677c0e9dc0fa45 Mon Sep 17 00:00:00 2001
From: Eryk Skalinski <eskalinski@protonmail.com>
Date: Wed, 17 Aug 2022 12:03:10 -0700
Subject: [PATCH 278/443] Fix vim syntax to handle switching color themes

- filetype.vim includes *.in files as lammps input files
- syntax.vim defines the syntax links rather than just creating them
  once
---
 tools/vim/filetype.vim |  1 +
 tools/vim/lammps.vim   | 38 +++++++++++++++++++-------------------
 2 files changed, 20 insertions(+), 19 deletions(-)

diff --git a/tools/vim/filetype.vim b/tools/vim/filetype.vim
index 8bc2315144..9883569536 100644
--- a/tools/vim/filetype.vim
+++ b/tools/vim/filetype.vim
@@ -1,4 +1,5 @@
 augroup filetypedetect
  au! BufRead,BufNewFile in.*           setfiletype lammps
  au! BufRead,BufNewFile *.lmp          setfiletype lammps
+ au! BufRead,BufNewFile in.*           setfiletype lammps
 augroup END
diff --git a/tools/vim/lammps.vim b/tools/vim/lammps.vim
index 69676ba451..8169b1296b 100644
--- a/tools/vim/lammps.vim
+++ b/tools/vim/lammps.vim
@@ -1,8 +1,8 @@
 " Vim syntax file
 " Language:	         Lammps Simulation Script File
 " Maintainer:        Gerolf Ziegenhain <gerolf@ziegenhain.com>
-" Updates:           Axel Kohlmeyer <akohlmey@gmail.com>, Sam Bateman <sam.bateman@nrlssc.navy.mil>, Daniel Möller Montull <d.moller.m@gmail.com>
-" Latest Revision:   2019-06-11
+" Updates:           Axel Kohlmeyer <akohlmey@gmail.com>, Sam Bateman <sam.bateman@nrlssc.navy.mil>, Daniel Möller Montull <d.moller.m@gmail.com>, Eryk Skalinski <eskalinski@protonmail.com>
+" Latest Revision:   2022-08-17
 
 syn clear
 
@@ -42,23 +42,23 @@ syn match	lammpsVariable	"\$[A-Za-z]"
 
 if !exists("did_lammps_syntax_inits")
   let did_lammps_syntax_inits = 1
-  hi link lammpsOutput		Function
-  hi link lammpsRepeat		Repeat
-  hi link lammpsRead		Include
-  hi link lammpsLattice		Typedef
-  hi link lammpsParticle	Typedef
-  hi link lammpsSetup		Typedef
-  hi link lammpsDefine		Define
-  hi link lammpsRun		Statement
-  hi link lammpsNumber		Number
-  hi link lammpsFloat		Float
-  hi link lammpsString		String
-  hi link lammpsComment		Comment
-  hi link lammpsLoop		Repeat
-  hi link lammpsVariable	Identifier
-  hi link lammpsConditional	Conditional
-  hi link lammpsOperator	Operator
-  hi link lammpsSpecial		Number
+  hi def link lammpsOutput		Function
+  hi def link lammpsRepeat		Repeat
+  hi def link lammpsRead		Include
+  hi def link lammpsLattice		Typedef
+  hi def link lammpsParticle		Typedef
+  hi def link lammpsSetup		Typedef
+  hi def link lammpsDefine		Define
+  hi def link lammpsRun			Statement
+  hi def link lammpsNumber		Number
+  hi def link lammpsFloat		Float
+  hi def link lammpsString		String
+  hi def link lammpsComment		Comment
+  hi def link lammpsLoop		Repeat
+  hi def link lammpsVariable		Identifier
+  hi def link lammpsConditional		Conditional
+  hi def link lammpsOperator		Operator
+  hi def link lammpsSpecial		Number
 endif
 
 let b:current_syntax = "lammps"

From daa6b78c43af7f32291a7f7c9629ecb69e829b83 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Aug 2022 15:22:59 -0400
Subject: [PATCH 279/443] update documentation

---
 doc/src/fix_shake.rst | 100 ++++++++++++++++++++++--------------------
 1 file changed, 53 insertions(+), 47 deletions(-)

diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst
index b53f8602ec..f5742b8f9f 100644
--- a/doc/src/fix_shake.rst
+++ b/doc/src/fix_shake.rst
@@ -58,9 +58,10 @@ Description
 
 Apply bond and angle constraints to specified bonds and angles in the
 simulation by either the SHAKE or RATTLE algorithms.  This typically
-enables a longer timestep.  This SHAKE or RATTLE algorithms can *only*
-be applied during molecular dynamics runs.  When this fix is used during
-a minimization, the constraints are replaced by strong harmonic restraints.
+enables a longer timestep.  The SHAKE or RATTLE algorithms, however, can
+*only* be applied during molecular dynamics runs.  When this fix is used
+during a minimization, the constraints are *approximated* by strong
+harmonic restraints.
 
 **SHAKE vs RATTLE:**
 
@@ -94,7 +95,7 @@ The SHAKE algorithm satisfies the first condition, i.e. the sites at
 time *n+1* will have the desired separations Dij immediately after the
 coordinates are integrated.  If we also enforce the second condition,
 the velocity components along the bonds will vanish.  RATTLE satisfies
-both conditions.  As implemented in LAMMPS, fix rattle uses fix shake
+both conditions.  As implemented in LAMMPS, *fix rattle* uses fix shake
 for satisfying the coordinate constraints. Therefore the settings and
 optional keywords are the same for both fixes, and all the information
 below about SHAKE is also relevant for RATTLE.
@@ -143,16 +144,16 @@ for.
 
 .. note::
 
-   This command works by using the current forces on atoms to
-   calculate an additional constraint force which when added will leave
-   the atoms in positions that satisfy the SHAKE constraints (e.g. bond
-   length) after the next time integration step.  If you define fixes
-   (e.g. :doc:`fix efield <fix_efield>`) that add additional force to the
-   atoms after fix shake operates, then this fix will not take them into
-   account and the time integration will typically not satisfy the SHAKE
-   constraints.  The solution for this is to make sure that fix shake is
-   defined in your input script after any other fixes which add or change
-   forces (to atoms that fix shake operates on).
+   This command works by using the current forces on atoms to calculate
+   an additional constraint force which when added will leave the atoms
+   in positions that satisfy the SHAKE constraints (e.g. bond length)
+   after the next time integration step.  If you define fixes
+   (e.g. :doc:`fix efield <fix_efield>`) that add additional force to
+   the atoms after *fix shake* operates, then this fix will not take them
+   into account and the time integration will typically not satisfy the
+   SHAKE constraints.  The solution for this is to make sure that fix
+   shake is defined in your input script after any other fixes which add
+   or change forces (to atoms that *fix shake* operates on).
 
 ----------
 
@@ -168,17 +169,21 @@ See the :doc:`molecule <molecule>` command for details.  The only
 settings required to be in this file (by this command) are the SHAKE
 info of atoms in the molecule.
 
-The *kbond* keyword sets the restraint force constant when fix shake or
-fix rattle are used during minimization.  In that case the constraint
+The *kbond* keyword sets the restraint force constant when *fix shake*
+or fix rattle are used during minimization.  In that case the constraint
 algorithms are *not* applied and restraint forces are used instead to
 maintain the geometries similar to the constraints.  How well the
 geometries are maintained and how quickly a minimization converges,
-depends on the force constant *kbond*: larger values will reduce the
-deviation from the desired geometry, but can also lead to slower
+depends largely on the force constant *kbond*: larger values will reduce
+the deviation from the desired geometry, but can also lead to slower
 convergence of the minimization or lead to instabilities depending on
 the minimization algorithm requiring to reduce the value of
-:doc:`timestep <timestep>`.  The default value for *kbond* depends on
-the :doc:`units <units>` setting and is 1.0e6*k_B.
+:doc:`timestep <timestep>`.  Even though the restraints will not
+preserve the bond lengths and angles as closely as the constraints
+during the MD, they are generally close enough so that the constraints
+will be fulfilled to the desired accuracy within a few MD steps
+following the minimization. The default value for *kbond* depends on the
+:doc:`units <units>` setting and is 1.0e6*k_B.
 
 ----------
 
@@ -197,7 +202,7 @@ LAMMPS closely follows (:ref:`Andersen (1983) <Andersen3>`).
    The *fix rattle* command modifies forces and velocities and thus
    should be defined after all other integration fixes in your input
    script.  If you define other fixes that modify velocities or forces
-   after fix rattle operates, then fix rattle will not take them into
+   after *fix rattle* operates, then *fix rattle* will not take them into
    account and the overall time integration will typically not satisfy
    the RATTLE constraints.  You can check whether the constraints work
    correctly by setting the value of RATTLE_DEBUG in src/fix_rattle.cpp
@@ -211,30 +216,31 @@ Restart, fix_modify, output, run start/stop, minimize info
 No information about these fixes is written to :doc:`binary restart
 files <restart>`.
 
-Fix *shake* and *rattle* behave differently during minimization and
-during a molecular dynamics run.
+Both fix *shake* and fix *rattle* behave differently during a minimization
+in comparison to a molecular dynamics run:
 
-When used during minimization, the SHAKE or RATTLE algorithms are
-**not** applied.  The constraints are replaced by restraint forces
-instead.  The energy and virial contributions due to the restraint
-forces are tallied into global and per-atom accumulators. The total
-restraint energy is also accessible as a global scalar property of the
-fix.
+- When used during a minimization, the SHAKE or RATTLE constraint
+  algorithms themselves are **not** applied.  Instead the constraints
+  are replaced by harmonic restraint forces.  The energy and virial
+  contributions due to the restraint forces are tallied into global and
+  per-atom accumulators. The total restraint energy is also accessible
+  as a global scalar property of the fix.
 
-During molecular dynamics runs, the fixes apply the requested
-constraints.
+- During molecular dynamics runs, however, the fixes do apply the
+  requested SHAKE or RATTLE constraint algorithms.
 
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by these
-fixes to add the contribution due to the added constraint forces on
-atoms to both the global pressure and per-atom stress of the system via
-the :doc:`compute pressure <compute_pressure>` and :doc:`compute
-stress/atom <compute_stress_atom>` commands.  The former can be accessed
-by :doc:`thermodynamic output <thermo_style>`.  The default setting for
-this fix is :doc:`fix_modify virial yes <fix_modify>`. No global or
-per-atom quantities are stored by these fixes for access by various
-:doc:`output commands <Howto_output>` during an MD run.  No parameter of
-these fixes can be used with the *start/stop* keywords of the :doc:`run
-<run>` command.
+  The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+  these fixes to add the contribution due to the added constraint forces
+  on atoms to both the global pressure and per-atom stress of the system
+  via the :doc:`compute pressure <compute_pressure>` and :doc:`compute
+  stress/atom <compute_stress_atom>` commands.  The former can be
+  accessed by :doc:`thermodynamic output <thermo_style>`.
+
+  The  default  setting  for  this  fix  is  :doc:`fix_modify  virial  yes
+  <fix_modify>`.  No global  or per-atom  quantities are  stored by  these
+  fixes for access by various :doc:`output commands <Howto_output>` during
+  an  MD  run.   No  parameter  of  these  fixes  can  be  used  with  the
+  *start/stop* keywords of the :doc:`run <run>` command.
 
 
 Restrictions
@@ -253,13 +259,13 @@ which can lead to poor energy conservation.  You can test for this in
 your system by running a constant NVE simulation with a particular set
 of SHAKE parameters and monitoring the energy versus time.
 
-SHAKE or RATTLE should not be used to constrain an angle at 180
-degrees (e.g. linear CO2 molecule).  This causes numeric difficulties.
-You can use :doc:`fix rigid or fix rigid/small <fix_rigid>` instead to
-make a linear molecule rigid.
+SHAKE or RATTLE should not be used to constrain an angle at 180 degrees
+(e.g. a linear CO2 molecule).  This causes a divergence when solving the
+constraint equations numerically.  You can use :doc:`fix rigid or fix
+rigid/small <fix_rigid>` instead to make a linear molecule rigid.
 
 When used during minimization choosing a too large value of the *kbond*
-can make minimization very inefficent and also cause stability problems
+can make minimization very inefficient and also cause stability problems
 with some minimization algorithms.  Sometimes those can be avoided by
 reducing the :doc:`timestep <timestep>`.
 

From da0bc7e0e9943f652055d286f19e629eeccc515f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Aug 2022 15:48:47 -0400
Subject: [PATCH 280/443] whitespace

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

diff --git a/src/region.cpp b/src/region.cpp
index b61a5f8905..307513add6 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -325,7 +325,7 @@ void Region::options(int narg, char **arg)
         error->all(FLERR, "Illegal region units: {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg], "side") == 0) {
-      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "region side", error); 
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "region side", error);
       if (strcmp(arg[iarg + 1], "in") == 0)
         interior = 1;
       else if (strcmp(arg[iarg + 1], "out") == 0)

From d1e0af7ef519c22d6920ca858f64abe97c965bef Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Aug 2022 16:00:00 -0400
Subject: [PATCH 281/443] discuss why one would want to use `check = no` during
 minimization

---
 doc/src/minimize.rst | 14 ++++++++------
 1 file changed, 8 insertions(+), 6 deletions(-)

diff --git a/doc/src/minimize.rst b/doc/src/minimize.rst
index cd546d7f68..5143cab5d5 100644
--- a/doc/src/minimize.rst
+++ b/doc/src/minimize.rst
@@ -50,15 +50,17 @@ and forces) by pushing the atoms off of each other.
    The distance that atoms can move during individual minimization steps
    can be quite large, especially at the beginning of a minimization.
    Thus `neighbor list settings <neigh_modify>` of *every = 1* and
-   *delay = 0* are **required**.  This may be combined with *check = no*
-   (always update the neighbor list) or *check = yes* (only update the
-   neighbor list if at least one atom has moved more than half the
-   `neighbor list skin <neighbor>` distance since the last
+   *delay = 0* are **required**.  This may be combined with either
+   *check = no* (always update the neighbor list) or *check = yes* (only
+   update the neighbor list if at least one atom has moved more than
+   half the `neighbor list skin <neighbor>` distance since the last
    reneighboring).  Using *check = yes* is recommended since it avoids
    unneeded reneighboring steps when the system is closer to the minimum
-   and thus atoms move only small distances.
+   and thus atoms move only small distances.  Using *check = no* may
+   be required for debugging or when coupling LAMMPS with external
+   codes that require a predictable sequence of neighbor list updates.
 
-   If if the settings are **not** *every = 1* and *delay = 0*, LAMMPS
+   If the settings are **not** *every = 1* and *delay = 0*, LAMMPS
    will temporarily apply a `neigh_modify every 1 delay 0 check yes
    <neigh_modify>` setting during the minimization and restore the
    original setting at the end of the minimization.  A corresponding

From 93c7dab931880dd7913a16b964f4181ce433df78 Mon Sep 17 00:00:00 2001
From: Viking at RAGE <e22rico@gmail.com>
Date: Wed, 17 Aug 2022 14:08:38 -0700
Subject: [PATCH 282/443] Fixed filetype.vim

---
 tools/vim/filetype.vim | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/vim/filetype.vim b/tools/vim/filetype.vim
index 9883569536..227a531e8a 100644
--- a/tools/vim/filetype.vim
+++ b/tools/vim/filetype.vim
@@ -1,5 +1,5 @@
 augroup filetypedetect
  au! BufRead,BufNewFile in.*           setfiletype lammps
  au! BufRead,BufNewFile *.lmp          setfiletype lammps
- au! BufRead,BufNewFile in.*           setfiletype lammps
+ au! BufRead,BufNewFile *.in           setfiletype lammps
 augroup END

From 9beb60c71370182fb6004a7019c550fd919498d3 Mon Sep 17 00:00:00 2001
From: Jiancheng Chen <2742581175@qq.com>
Date: Thu, 18 Aug 2022 11:22:36 +0800
Subject: [PATCH 283/443] improve error messages in
 change_box,create_box,domain,input,lattice and neighbor.cpp

---
 src/change_box.cpp | 35 ++++++++++++++---------------
 src/create_box.cpp | 22 +++++++++---------
 src/domain.cpp     |  6 ++---
 src/input.cpp      |  8 +++----
 src/lattice.cpp    | 56 +++++++++++++++++++++++++---------------------
 src/neighbor.cpp   |  6 ++---
 6 files changed, 69 insertions(+), 64 deletions(-)

diff --git a/src/change_box.cpp b/src/change_box.cpp
index 08af5f11c9..b26d7803ed 100644
--- a/src/change_box.cpp
+++ b/src/change_box.cpp
@@ -46,14 +46,14 @@ void ChangeBox::command(int narg, char **arg)
 
   if (domain->box_exist == 0)
     error->all(FLERR,"Change_box command before simulation box is defined");
-  if (narg < 2) error->all(FLERR,"Illegal change_box command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "change_box", error);
 
   if (comm->me == 0) utils::logmesg(lmp,"Changing box ...\n");
 
   // group
 
   int igroup = group->find(arg[0]);
-  if (igroup == -1) error->all(FLERR,"Could not find change_box group ID");
+  if (igroup == -1) error->all(FLERR,"Could not find change_box group ID {}", arg[0]);
   int groupbit = group->bitmask[igroup];
 
   // parse operation arguments
@@ -70,7 +70,7 @@ void ChangeBox::command(int narg, char **arg)
   while (iarg < narg) {
     if (strcmp(arg[iarg],"x") == 0 || strcmp(arg[iarg],"y") == 0 ||
         strcmp(arg[iarg],"z") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal change_box command");
+      if (iarg+2 > narg) error->all(FLERR, "Illegal change_box {} command: missing argument(s)", arg[iarg]);
       ops[nops].style = XYZ;
       if (strcmp(arg[iarg],"x") == 0) ops[nops].dim = X;
       else if (strcmp(arg[iarg],"y") == 0) ops[nops].dim = Y;
@@ -80,7 +80,7 @@ void ChangeBox::command(int narg, char **arg)
         error->all(FLERR,"Cannot change_box in z dimension for 2d simulation");
 
       if (strcmp(arg[iarg+1],"final") == 0) {
-        if (iarg+4 > narg) error->all(FLERR,"Illegal change_box command");
+        if (iarg+4 > narg) error->all(FLERR, "Illegal change_box {} final command: missing argument(s)", arg[iarg]);
         ops[nops].flavor = FINAL;
         ops[nops].flo = utils::numeric(FLERR,arg[iarg+2],false,lmp);
         ops[nops].fhi = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -88,7 +88,7 @@ void ChangeBox::command(int narg, char **arg)
         nops++;
         iarg += 4;
       } else if (strcmp(arg[iarg+1],"delta") == 0) {
-        if (iarg+4 > narg) error->all(FLERR,"Illegal change_box command");
+        if (iarg+4 > narg) error->all(FLERR, "Illegal change_box {} delta command: missing argument(s)", arg[iarg]);
         ops[nops].flavor = DELTA;
         ops[nops].dlo = utils::numeric(FLERR,arg[iarg+2],false,lmp);
         ops[nops].dhi = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -96,7 +96,7 @@ void ChangeBox::command(int narg, char **arg)
         nops++;
         iarg += 4;
       } else if (strcmp(arg[iarg+1],"scale") == 0) {
-        if (iarg+3 > narg) error->all(FLERR,"Illegal change_box command");
+        if (iarg+3 > narg) error->all(FLERR, "Illegal change_box {} scale command: missing argument(s)", arg[iarg]);
         ops[nops].flavor = SCALE;
         ops[nops].scale = utils::numeric(FLERR,arg[iarg+2],false,lmp);
         ops[nops].vdim1 = ops[nops].vdim2 = -1;
@@ -112,11 +112,11 @@ void ChangeBox::command(int narg, char **arg)
         else ops[nops-1].vdim1 = ops[nops].dim;
         iarg += 2;
 
-      } else error->all(FLERR,"Illegal change_box command");
+      } else error->all(FLERR, "Unknown change_box {} argument: {}", arg[iarg], arg[iarg+1]);
 
     } else if (strcmp(arg[iarg],"xy") == 0 || strcmp(arg[iarg],"xz") == 0 ||
         strcmp(arg[iarg],"yz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal change_box command");
+      if (iarg+2 > narg) error->all(FLERR, "Illegal change_box {} command: missing argument(s)", arg[iarg]);
       ops[nops].style = TILT;
       if (strcmp(arg[iarg],"xy") == 0) ops[nops].dim = XY;
       else if (strcmp(arg[iarg],"xz") == 0) ops[nops].dim = XZ;
@@ -126,21 +126,21 @@ void ChangeBox::command(int narg, char **arg)
         error->all(FLERR,"Cannot change_box in xz or yz for 2d simulation");
 
       if (strcmp(arg[iarg+1],"final") == 0) {
-        if (iarg+3 > narg) error->all(FLERR,"Illegal change_box command");
+        if (iarg+3 > narg) error->all(FLERR, "Illegal change_box {} final command: missing argument(s)", arg[iarg]);
         ops[nops].flavor = FINAL;
         ops[nops].ftilt = utils::numeric(FLERR,arg[iarg+2],false,lmp);
         nops++;
         iarg += 3;
       } else if (strcmp(arg[iarg+1],"delta") == 0) {
-        if (iarg+3 > narg) error->all(FLERR,"Illegal change_box command");
+        if (iarg+3 > narg) error->all(FLERR, "Illegal change_box {} delta command: missing argument(s)", arg[iarg]);
         ops[nops].flavor = DELTA;
         ops[nops].dtilt = utils::numeric(FLERR,arg[iarg+2],false,lmp);
         nops++;
         iarg += 3;
-      } else error->all(FLERR,"Illegal change_box command");
+      } else error->all(FLERR, "Unknown change_box {} argument: {}", arg[iarg], arg[iarg+1]);
 
     } else if (strcmp(arg[iarg],"boundary") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal change_box command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "change_box boundary", error);
       ops[nops].style = BOUNDARY;
       ops[nops].boundindex = iarg+1;
       nops++;
@@ -157,7 +157,6 @@ void ChangeBox::command(int narg, char **arg)
       iarg += 1;
 
     } else if (strcmp(arg[iarg],"set") == 0) {
-      if (iarg+1 > narg) error->all(FLERR,"Illegal change_box command");
       ops[nops].style = SET;
       nops++;
       iarg += 1;
@@ -170,7 +169,7 @@ void ChangeBox::command(int narg, char **arg)
     } else break;
   }
 
-  if (nops == 0) error->all(FLERR,"Illegal change_box command");
+  if (nops == 0) error->all(FLERR, "Unknown change_box keyword: {}", arg[iarg]);
 
   // move_atoms = 1 if need to move atoms to new procs after box changes
   // anything other than ORTHO or TRICLINIC may cause atom movement
@@ -393,19 +392,19 @@ void ChangeBox::command(int narg, char **arg)
 
 void ChangeBox::options(int narg, char **arg)
 {
-  if (narg < 0) error->all(FLERR,"Illegal change_box command");
+  if (narg < 0) utils::missing_cmd_args(FLERR, "change_box", error);
 
   scaleflag = 1;
 
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"units") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal change_box command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "change_box units", error);
       if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
       else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
-      else error->all(FLERR,"Illegal change_box command");
+      else error->all(FLERR, "Invalid change_box units argument: {}", arg[iarg+1]);
       iarg += 2;
-    } else error->all(FLERR,"Illegal change_box command");
+    } else error->all(FLERR,"Unknown change_box keyword: {}", arg[iarg]);
   }
 }
 
diff --git a/src/create_box.cpp b/src/create_box.cpp
index cd6a63ca44..b05bfe0825 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -35,7 +35,7 @@ CreateBox::CreateBox(LAMMPS *lmp) : Command(lmp) {}
 
 void CreateBox::command(int narg, char **arg)
 {
-  if (narg < 2) error->all(FLERR, "Illegal create_box command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "create_box", error);
 
   if (domain->box_exist) error->all(FLERR, "Cannot create_box after simulation box is defined");
   if (domain->dimension == 2 && domain->zperiodic == 0)
@@ -107,56 +107,56 @@ void CreateBox::command(int narg, char **arg)
   int iarg = 2;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "bond/types") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box bond/type", error);
       if (!atom->avec->bonds_allow) error->all(FLERR, "No bonds allowed with this atom style");
       atom->nbondtypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "angle/types") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box angle/types", error);
       if (!atom->avec->angles_allow) error->all(FLERR, "No angles allowed with this atom style");
       atom->nangletypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "dihedral/types") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box dihedral/types", error);
       if (!atom->avec->dihedrals_allow)
         error->all(FLERR, "No dihedrals allowed with this atom style");
       atom->ndihedraltypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "improper/types") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box improper/types", error);
       if (!atom->avec->impropers_allow)
         error->all(FLERR, "No impropers allowed with this atom style");
       atom->nimpropertypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/bond/per/atom") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/bond/per/atom", error);
       if (!atom->avec->bonds_allow) error->all(FLERR, "No bonds allowed with this atom style");
       atom->bond_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/angle/per/atom") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/angle/per/atom", error);
       if (!atom->avec->angles_allow) error->all(FLERR, "No angles allowed with this atom style");
       atom->angle_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/dihedral/per/atom") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/dihedral/per/atom", error);
       if (!atom->avec->dihedrals_allow)
         error->all(FLERR, "No dihedrals allowed with this atom style");
       atom->dihedral_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/improper/per/atom") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/improper/per/atom", error);
       if (!atom->avec->impropers_allow)
         error->all(FLERR, "No impropers allowed with this atom style");
       atom->improper_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/special/per/atom") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/special/per/atom", error);
       force->special_extra = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       atom->maxspecial += force->special_extra;
       iarg += 2;
     } else
-      error->all(FLERR, "Illegal create_box command");
+      error->all(FLERR, "Unknown create_box keyword: {}", arg[iarg]);
   }
 
   // problem setup using info from header
diff --git a/src/domain.cpp b/src/domain.cpp
index ebc468faed..7d60c20a24 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -1856,7 +1856,7 @@ const std::vector<Region *> Domain::get_region_list()
 
 void Domain::set_boundary(int narg, char **arg, int flag)
 {
-  if (narg != 3) error->all(FLERR,"Illegal boundary command");
+  if (narg != 3) error->all(FLERR,"Illegal boundary command: expected 3 argument but found {}", narg);
 
   char c;
   for (int idim = 0; idim < 3; idim++)
@@ -1870,8 +1870,8 @@ void Domain::set_boundary(int narg, char **arg, int flag)
       else if (c == 's') boundary[idim][iside] = 2;
       else if (c == 'm') boundary[idim][iside] = 3;
       else {
-        if (flag == 0) error->all(FLERR,"Illegal boundary command");
-        if (flag == 1) error->all(FLERR,"Illegal change_box command");
+        if (flag == 0) error->all(FLERR,"Unknown boundary keyword: {}", c);
+        if (flag == 1) error->all(FLERR,"Unknown change_box keyword: {}", c);
       }
     }
 
diff --git a/src/input.cpp b/src/input.cpp
index 2979503d30..bb84a86e2c 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -1351,7 +1351,7 @@ void Input::atom_modify()
 
 void Input::atom_style()
 {
-  if (narg < 1) error->all(FLERR,"Illegal atom_style command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "atom_style", error);
   if (domain->box_exist)
     error->all(FLERR,"Atom_style command after simulation box is defined");
   atom->create_avec(arg[0],narg-1,&arg[1],1);
@@ -1488,12 +1488,12 @@ void Input::dihedral_style()
 
 void Input::dimension()
 {
-  if (narg != 1) error->all(FLERR,"Illegal dimension command");
+  if (narg != 1) error->all(FLERR,"Illegal dimension command: expected 1 argument but found {}", narg);
   if (domain->box_exist)
     error->all(FLERR,"Dimension command after simulation box is defined");
   domain->dimension = utils::inumeric(FLERR,arg[0],false,lmp);
   if (domain->dimension != 2 && domain->dimension != 3)
-    error->all(FLERR,"Illegal dimension command");
+    error->all(FLERR, "Invalid dimension argument: {}", arg[0]);
 
   // must reset default extra_dof of all computes
   // since some were created before dimension command is encountered
@@ -1948,7 +1948,7 @@ void Input::unfix()
 
 void Input::units()
 {
-  if (narg != 1) error->all(FLERR,"Illegal units command");
+  if (narg != 1) error->all(FLERR,"Illegal units command: expected 1 argument but found {}", narg);
   if (domain->box_exist)
     error->all(FLERR,"Units command after simulation box is defined");
   update->set_units(arg[0]);
diff --git a/src/lattice.cpp b/src/lattice.cpp
index be69fc1821..f88a55a4d5 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -36,7 +36,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   // parse style arg
 
-  if (narg < 1) error->all(FLERR,"Illegal lattice command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "lattice", error);
 
   if (strcmp(arg[0],"none") == 0) style = NONE;
   else if (strcmp(arg[0],"sc") == 0) style = SC;
@@ -48,10 +48,10 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   else if (strcmp(arg[0],"sq2") == 0) style = SQ2;
   else if (strcmp(arg[0],"hex") == 0) style = HEX;
   else if (strcmp(arg[0],"custom") == 0) style = CUSTOM;
-  else error->all(FLERR,"Illegal lattice command");
+  else error->all(FLERR,"Unknown lattice keyword: {}", arg[0]);
 
   if (style == NONE) {
-    if (narg != 2) error->all(FLERR,"Illegal lattice command");
+    if (narg != 2) error->all(FLERR,"Illegal lattice command: expected 2 argument but found {}", narg);
 
     // Domain creates a default lattice of style "none"
     //   before Force class is instantiated, just use atof() in that case
@@ -61,7 +61,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     else
       xlattice = ylattice = zlattice = atof(arg[1]);
 
-    if (xlattice <= 0.0) error->all(FLERR,"Illegal lattice command");
+    if (xlattice <= 0.0) error->all(FLERR, "Invalid lattice none argument: {}", arg[1]);
     return;
   }
 
@@ -81,9 +81,9 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   // scale = conversion factor between lattice and box units
 
-  if (narg < 2) error->all(FLERR,"Illegal lattice command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "lattice", error);
   scale = utils::numeric(FLERR,arg[1],false,lmp);
-  if (scale <= 0.0) error->all(FLERR,"Illegal lattice command");
+  if (scale <= 0.0) error->all(FLERR, "Invalid lattice {} argument: {}", arg[0], arg[1]);
 
   // set basis atoms for each style
   // x,y,z = fractional coords within unit cell
@@ -148,23 +148,25 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   int iarg = 2;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"origin") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice origin", error);
       origin[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       origin[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       origin[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
-      if (origin[0] < 0.0 || origin[0] >= 1.0 ||
-          origin[1] < 0.0 || origin[1] >= 1.0 ||
-          origin[2] < 0.0 || origin[2] >= 1.0)
-        error->all(FLERR,"Illegal lattice command");
+      if (origin[0] < 0.0 || origin[0] >= 1.0)
+        error->all(FLERR, "Invalid lattice origin argument: {}", origin[0]);
+      if (origin[1] < 0.0 || origin[1] >= 1.0)
+        error->all(FLERR, "Invalid lattice origin argument: {}", origin[1]);
+      if (origin[2] < 0.0 || origin[2] >= 1.0)
+        error->all(FLERR, "Invalid lattice origin argument: {}", origin[2]);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"orient") == 0) {
-      if (iarg+5 > narg) error->all(FLERR,"Illegal lattice command");
+      if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "lattice orient", error);
       int dim = -1;
       if (strcmp(arg[iarg+1],"x") == 0) dim = 0;
       else if (strcmp(arg[iarg+1],"y") == 0) dim = 1;
       else if (strcmp(arg[iarg+1],"z") == 0) dim = 2;
-      else error->all(FLERR,"Illegal lattice command");
+      else error->all(FLERR,"Unknown lattice orient argument: {}", arg[iarg+1]);
       int *orient = nullptr;
       if (dim == 0) orient = orientx;
       else if (dim == 1) orient = orienty;
@@ -175,7 +177,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       iarg += 5;
 
     } else if (strcmp(arg[iarg],"spacing") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice spacing", error);
       spaceflag = 1;
       xlattice = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       ylattice = utils::numeric(FLERR,arg[iarg+2],false,lmp);
@@ -183,46 +185,50 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"a1") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice a1", error);
       if (style != CUSTOM)
         error->all(FLERR,
-                   "Invalid option in lattice command for non-custom style");
+                   "Invalid a1 in lattice command for non-custom style");
       a1[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       a1[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       a1[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       iarg += 4;
     } else if (strcmp(arg[iarg],"a2") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice a2", error);
       if (style != CUSTOM)
         error->all(FLERR,
-                   "Invalid option in lattice command for non-custom style");
+                   "Invalid a2 option in lattice command for non-custom style");
       a2[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       a2[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       a2[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       iarg += 4;
     } else if (strcmp(arg[iarg],"a3") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice a3", error);
       if (style != CUSTOM)
         error->all(FLERR,
-                   "Invalid option in lattice command for non-custom style");
+                   "Invalid a3 option in lattice command for non-custom style");
       a3[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       a3[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       a3[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"basis") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice basis", error);
       if (style != CUSTOM)
         error->all(FLERR,
-                   "Invalid option in lattice command for non-custom style");
+                   "Invalid basis option in lattice command for non-custom style");
       double x = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       double y = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       double z = utils::numeric(FLERR,arg[iarg+3],false,lmp);
-      if (x < 0.0 || x >= 1.0 || y < 0.0 || y >= 1.0 || z < 0.0 || z >= 1.0)
-        error->all(FLERR,"Illegal lattice command");
+      if (x < 0.0 || x >= 1.0)
+        error->all(FLERR, "Invalid lattice basis argument: {}", x);
+      if (y < 0.0 || y >= 1.0)
+        error->all(FLERR, "Invalid lattice basis argument: {}", y);
+      if (z < 0.0 || z >= 1.0)
+        error->all(FLERR, "Invalid lattice basis argument: {}", z);
       add_basis(x,y,z);
       iarg += 4;
-    } else error->all(FLERR,"Illegal lattice command");
+    } else error->all(FLERR,"Unknown lattice keyword: {}", arg[iarg]);
   }
 
   // check settings for errors
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 9e74ad3809..ab77e15a4b 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -2533,10 +2533,10 @@ void Neighbor::build_one(class NeighList *mylist, int preflag)
 
 void Neighbor::set(int narg, char **arg)
 {
-  if (narg != 2) error->all(FLERR,"Illegal neighbor command");
+  if (narg != 2) error->all(FLERR,"Illegal neighbor command: expected 2 argument but found {}", narg);
 
   skin = utils::numeric(FLERR,arg[0],false,lmp);
-  if (skin < 0.0) error->all(FLERR,"Illegal neighbor command");
+  if (skin < 0.0) error->all(FLERR, "Invalid neighbor argument: {}", arg[0]);
 
   if (strcmp(arg[1],"nsq") == 0) style = Neighbor::NSQ;
   else if (strcmp(arg[1],"bin") == 0) style = Neighbor::BIN;
@@ -2544,7 +2544,7 @@ void Neighbor::set(int narg, char **arg)
     style = Neighbor::MULTI;
     ncollections = atom->ntypes;
   } else if (strcmp(arg[1],"multi/old") == 0) style = Neighbor::MULTI_OLD;
-  else error->all(FLERR,"Illegal neighbor command");
+  else error->all(FLERR,"Unknown neighbor {} argument: {}", arg[0], arg[1]);
 
   if (style == Neighbor::MULTI_OLD && lmp->citeme) lmp->citeme->add(cite_neigh_multi_old);
   if (style == Neighbor::MULTI && lmp->citeme) lmp->citeme->add(cite_neigh_multi);

From 5ff56753dafb63c74005e33e8b3e7b8f07e7032b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Aug 2022 23:56:22 -0400
Subject: [PATCH 284/443] update unit tests for changed error messages

---
 src/lattice.cpp                           |  2 +-
 unittest/commands/test_lattice_region.cpp | 28 +++++++++++++----------
 2 files changed, 17 insertions(+), 13 deletions(-)

diff --git a/src/lattice.cpp b/src/lattice.cpp
index f88a55a4d5..14901dfa21 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -188,7 +188,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice a1", error);
       if (style != CUSTOM)
         error->all(FLERR,
-                   "Invalid a1 in lattice command for non-custom style");
+                   "Invalid a1 option in lattice command for non-custom style");
       a1[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       a1[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       a1[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
diff --git a/unittest/commands/test_lattice_region.cpp b/unittest/commands/test_lattice_region.cpp
index 4f314b1669..cc22509dcd 100644
--- a/unittest/commands/test_lattice_region.cpp
+++ b/unittest/commands/test_lattice_region.cpp
@@ -45,7 +45,9 @@ protected:
     {
         testbinary = "LatticeRegionTest";
         LAMMPSTest::SetUp();
-        command("units metal");
+        HIDE_OUTPUT([&] {
+            command("units metal");
+        });
     }
 };
 
@@ -63,7 +65,7 @@ TEST_F(LatticeRegionTest, lattice_none)
     ASSERT_EQ(lattice->basis, nullptr);
 
     TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice"););
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice xxx"););
+    TEST_FAILURE(".*ERROR: Unknown lattice keyword: xxx.*", command("lattice xxx"););
     TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice none 1.0 origin"););
     TEST_FAILURE(".*ERROR: Expected floating point.*", command("lattice none xxx"););
 
@@ -114,10 +116,11 @@ TEST_F(LatticeRegionTest, lattice_sc)
     ASSERT_EQ(lattice->basis[0][1], 0.0);
     ASSERT_EQ(lattice->basis[0][2], 0.0);
 
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
+    TEST_FAILURE(".*ERROR: Invalid lattice origin argument: 1.*",
                  command("lattice sc 1.0 origin 1.0 1.0 1.0"););
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice sc 1.0 origin 1.0"););
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
+    TEST_FAILURE(".*ERROR: Illegal lattice origin command: missing argument.*",
+                 command("lattice sc 1.0 origin 1.0"););
+    TEST_FAILURE(".*ERROR: Unknown lattice keyword: xxx.*",
                  command("lattice sc 1.0 origin 0.0 0.0 0.0 xxx"););
     TEST_FAILURE(".*ERROR: Expected floating point.*",
                  command("lattice sc 1.0 origin xxx 1.0 1.0"););
@@ -195,11 +198,12 @@ TEST_F(LatticeRegionTest, lattice_fcc)
     ASSERT_EQ(lattice->basis[3][1], 0.5);
     ASSERT_EQ(lattice->basis[3][2], 0.5);
 
-    TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
+    TEST_FAILURE(".*ERROR: Invalid basis option in lattice command for non-custom style.*",
                  command("lattice fcc 1.0 basis 0.0 0.0 0.0"););
-    TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
+    TEST_FAILURE(".*ERROR: Invalid a1 option in lattice command for non-custom style.*",
                  command("lattice fcc 1.0 a1 0.0 1.0 0.0"););
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice fcc 1.0 orient w 1 0 0"););
+    TEST_FAILURE(".*ERROR: Unknown lattice orient argument: w.*",
+                 command("lattice fcc 1.0 orient w 1 0 0"););
 
     BEGIN_HIDE_OUTPUT();
     command("dimension 2");
@@ -241,9 +245,9 @@ TEST_F(LatticeRegionTest, lattice_hcp)
     ASSERT_EQ(lattice->a3[1], 0.0);
     ASSERT_DOUBLE_EQ(lattice->a3[2], sqrt(8.0 / 3.0));
 
-    TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
+    TEST_FAILURE(".*ERROR: Invalid a2 option in lattice command for non-custom style.*",
                  command("lattice hcp 1.0 a2 0.0 1.0 0.0"););
-    TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
+    TEST_FAILURE(".*ERROR: Invalid a3 option in lattice command for non-custom style.*",
                  command("lattice hcp 1.0 a3 0.0 1.0 0.0"););
     BEGIN_HIDE_OUTPUT();
     command("dimension 2");
@@ -452,9 +456,9 @@ TEST_F(LatticeRegionTest, lattice_custom)
     ASSERT_DOUBLE_EQ(lattice->a3[1], 0.0);
     ASSERT_DOUBLE_EQ(lattice->a3[2], 4.34 * sqrt(8.0 / 3.0));
 
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
+    TEST_FAILURE(".*ERROR: Invalid lattice basis argument: -0.1.*",
                  command("lattice custom 1.0 basis -0.1 0 0"););
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
+    TEST_FAILURE(".*ERROR: Invalid lattice basis argument: 1.*",
                  command("lattice custom 1.0 basis 0.0 1.0 0"););
 
     BEGIN_HIDE_OUTPUT();

From 7b9b056c98b5d13ecca381cd473a1787438344e4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Aug 2022 16:15:03 -0400
Subject: [PATCH 285/443] make dump.py files consistent and improve python 2/3
 portability

---
 python/examples/pizza/dump.py | 70 ++++++++++++++------------
 tools/python/pizza/dump.py    | 93 ++++++++++++++++++-----------------
 tools/python/pizza/pdbfile.py |  2 +-
 3 files changed, 86 insertions(+), 79 deletions(-)

diff --git a/python/examples/pizza/dump.py b/python/examples/pizza/dump.py
index cdc73a8b38..52608ce461 100644
--- a/python/examples/pizza/dump.py
+++ b/python/examples/pizza/dump.py
@@ -148,6 +148,7 @@ d.extra(data)				   extract bond/tri/line list from data
 #   12/09, David Hart (SNL): allow use of NumPy or Numeric
 #   03/17, Richard Berger (Temple U): improve Python 3 compatibility,
 #                                     simplify read_snapshot by using reshape
+#   08/22, Axel Kohlmeyer (Temple U): remove Numeric, more Python 2/3 compatibility
 
 # ToDo list
 #   try to optimize this line in read_snap: words += f.readline().split()
@@ -189,16 +190,26 @@ import sys, re, glob, types
 from os import popen
 from math import *             # any function could be used by set()
 
-try:
-    import numpy as np
-    oldnumeric = False
-except:
-    import Numeric as np
-    oldnumeric = True
+import numpy as np
 
 try: from DEFAULTS import PIZZA_GUNZIP
 except: PIZZA_GUNZIP = "gunzip"
 
+# --------------------------------------------------------------------
+# wrapper to convert old style comparision function to key function
+
+def cmp2key(oldcmp):
+    class keycmp:
+      def __init__(self, obj, *args):
+        self.obj = obj
+      def __lt__(self, other):
+        return oldcmp(self.obj,other.obj) < 0
+      def __gt__(self, other):
+        return oldcmp(self.obj,other.obj) > 0
+      def __eq__(self, other):
+        return oldcmp(self.obj,other.obj) == 0
+    return keycmp
+
 # Class definition
 
 class dump:
@@ -251,7 +262,7 @@ class dump:
       snap = self.read_snapshot(f)
       while snap:
         self.snaps.append(snap)
-        print(snap.time,end='')
+        print(snap.time,end=' ')
         sys.stdout.flush()
         snap = self.read_snapshot(f)
 
@@ -260,7 +271,7 @@ class dump:
 
     # sort entries by timestep, cull duplicates
 
-    self.snaps.sort(self.compare_time)
+    self.snaps.sort(key=cmp2key(self.compare_time))
     self.cull()
     self.nsnaps = len(self.snaps)
     print("read %d snapshots" % self.nsnaps)
@@ -288,9 +299,9 @@ class dump:
 
     # if snapshots are scaled, unscale them
 
-    if (not self.names.has_key("x")) or \
-       (not self.names.has_key("y")) or \
-       (not self.names.has_key("z")):
+    if (not "x" in self.names) or \
+       (not "y" in self.names) or \
+       (not "z" in self.names):
       print("no unscaling could be performed")
     elif self.nsnaps > 0:
       if self.scaled(self.nsnaps-1): self.unscale()
@@ -346,13 +357,13 @@ class dump:
     try:
       snap = Snap()
       item = f.readline()
-      snap.time = int(f.readline().decode().split()[0])    # just grab 1st field
+      snap.time = int(f.readline().split()[0])    # just grab 1st field
       item = f.readline()
-      snap.natoms = int(f.readline().decode())
+      snap.natoms = int(f.readline())
 
       snap.aselect = np.zeros(snap.natoms)
 
-      item = f.readline().decode()
+      item = f.readline()
       words = f.readline().split()
       snap.xlo,snap.xhi = float(words[0]),float(words[1])
       words = f.readline().split()
@@ -360,7 +371,7 @@ class dump:
       words = f.readline().split()
       snap.zlo,snap.zhi = float(words[0]),float(words[1])
 
-      item = f.readline().decode()
+      item = f.readline()
       if len(self.names) == 0:
         words = item.split()[2:]
         if len(words):
@@ -374,15 +385,12 @@ class dump:
             else: self.names[words[i]] = i
 
       if snap.natoms:
-        words = f.readline().decode().split()
+        words = f.readline().split()
         ncol = len(words)
         for i in range(1,snap.natoms):
-          words += f.readline().decode().split()
+          words += f.readline().split()
         floats = map(float,words)
-        if oldnumeric:
-          atom_data = np.array(list(floats),np.Float)
-        else:
-          atom_data = np.array(list(floats),np.float)
+        atom_data = np.array(list(floats),np.float)
 
         snap.atoms = atom_data.reshape((snap.natoms, ncol))
       else:
@@ -572,10 +580,10 @@ class dump:
   def names2str(self):
     ncol = len(self.snaps[0].atoms[0])
     pairs = self.names.items()
-    values = self.names.values()
     str = ""
     for i in range(ncol):
-      if i in values: str += pairs[values.index(i)][0] + ' '
+      for p in pairs:
+        if p[1] == i: str += p[0] + ' '
     return str
 
   # --------------------------------------------------------------------
@@ -618,7 +626,7 @@ class dump:
     else: f = open(file,"a")
     for snap in self.snaps:
       if not snap.tselect: continue
-      print(snap.time,end='')
+      print(snap.time,end=' ')
       sys.stdout.flush()
 
       if header:
@@ -653,7 +661,7 @@ class dump:
     if len(self.snaps): namestr = self.names2str()
     for snap in self.snaps:
       if not snap.tselect: continue
-      print(snap.time,end='')
+      print(snap.time,end=' ')
       sys.stdout.flush()
 
       file = root + "." + str(snap.time)
@@ -707,7 +715,7 @@ class dump:
     list = re.findall(pattern,eq)
 
     lhs = list[0][1:]
-    if not self.names.has_key(lhs):
+    if not lhs in self.names:
       self.newcolumn(lhs)
 
     for item in list:
@@ -727,7 +735,7 @@ class dump:
 
   def setv(self,colname,vec):
     print("Setting ...")
-    if not self.names.has_key(colname):
+    if not colname in self.names:
       self.newcolumn(colname)
     icol = self.names[colname]
 
@@ -765,7 +773,7 @@ class dump:
 
   def spread(self,old,n,new):
     iold = self.names[old]
-    if not self.names.has_key(new): self.newcolumn(new)
+    if not new in self.names: self.newcolumn(new)
     inew = self.names[new]
 
     min,max = self.minmax(old)
@@ -858,8 +866,7 @@ class dump:
     self.map(ncol+1,str)
     for snap in self.snaps:
       atoms = snap.atoms
-      if oldnumeric: newatoms = np.zeros((snap.natoms,ncol+1),np.Float)
-      else: newatoms = np.zeros((snap.natoms,ncol+1),np.float)
+      newatoms = np.zeros((snap.natoms,ncol+1),np.float)
       newatoms[:,0:ncol] = snap.atoms
       snap.atoms = newatoms
 
@@ -1018,8 +1025,7 @@ class dump:
 
         # convert values to int and absolute value since can be negative types
 
-        if oldnumeric: bondlist = np.zeros((nbonds,4),np.Int)
-        else: bondlist = np.zeros((nbonds,4),np.int)
+        bondlist = np.zeros((nbonds,4),np.int)
         ints = [abs(int(value)) for value in words]
         start = 0
         stop = 4
diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py
index 01685cf582..52608ce461 100644
--- a/tools/python/pizza/dump.py
+++ b/tools/python/pizza/dump.py
@@ -16,15 +16,15 @@ 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
   if atoms have 5 or 8 columns, assign id,type,x,y,z (ix,iy,iz)
   atoms will be unscaled if stored in files as scaled
 
-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
@@ -36,20 +36,20 @@ d.map(1,"id",3,"x")               assign names to atom 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
 
@@ -60,24 +60,24 @@ 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
     headd = 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
@@ -89,8 +89,8 @@ 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
@@ -111,7 +111,7 @@ 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
 
@@ -121,8 +121,8 @@ fx,fy,... = d.vecs(1000,"fx","fy",...)  return vector(s) for timestep N
 index,time,flag = d.iterator(0/1)          loop over dump snapshots
 time,box,atoms,bonds,tris = d.viz(index)   return list of viz objects
 d.atype = "color"                          set column returned as "type" by viz
-d.extra("dump.bond")                   read bond list from dump file
-d.extra(data)                  extract bond/tri/line list from data
+d.extra("dump.bond")	    		   read bond list from dump file
+d.extra(data)				   extract bond/tri/line list from data
 
   iterator() loops over selected timesteps
   iterator() called with arg = 0 first time, with arg = 1 on subsequent calls
@@ -148,6 +148,7 @@ d.extra(data)                  extract bond/tri/line list from data
 #   12/09, David Hart (SNL): allow use of NumPy or Numeric
 #   03/17, Richard Berger (Temple U): improve Python 3 compatibility,
 #                                     simplify read_snapshot by using reshape
+#   08/22, Axel Kohlmeyer (Temple U): remove Numeric, more Python 2/3 compatibility
 
 # ToDo list
 #   try to optimize this line in read_snap: words += f.readline().split()
@@ -261,7 +262,7 @@ class dump:
       snap = self.read_snapshot(f)
       while snap:
         self.snaps.append(snap)
-        print(snap.time,end='')
+        print(snap.time,end=' ')
         sys.stdout.flush()
         snap = self.read_snapshot(f)
 
@@ -298,9 +299,9 @@ class dump:
 
     # if snapshots are scaled, unscale them
 
-    if (not self.names.has_key("x")) or \
-       (not self.names.has_key("y")) or \
-       (not self.names.has_key("z")):
+    if (not "x" in self.names) or \
+       (not "y" in self.names) or \
+       (not "z" in self.names):
       print("no unscaling could be performed")
     elif self.nsnaps > 0:
       if self.scaled(self.nsnaps-1): self.unscale()
@@ -356,13 +357,13 @@ class dump:
     try:
       snap = Snap()
       item = f.readline()
-      snap.time = int(f.readline().decode().split()[0])    # just grab 1st field
+      snap.time = int(f.readline().split()[0])    # just grab 1st field
       item = f.readline()
-      snap.natoms = int(f.readline().decode())
+      snap.natoms = int(f.readline())
 
       snap.aselect = np.zeros(snap.natoms)
 
-      item = f.readline().decode()
+      item = f.readline()
       words = f.readline().split()
       snap.xlo,snap.xhi = float(words[0]),float(words[1])
       words = f.readline().split()
@@ -370,7 +371,7 @@ class dump:
       words = f.readline().split()
       snap.zlo,snap.zhi = float(words[0]),float(words[1])
 
-      item = f.readline().decode()
+      item = f.readline()
       if len(self.names) == 0:
         words = item.split()[2:]
         if len(words):
@@ -384,10 +385,10 @@ class dump:
             else: self.names[words[i]] = i
 
       if snap.natoms:
-        words = f.readline().decode().split()
+        words = f.readline().split()
         ncol = len(words)
         for i in range(1,snap.natoms):
-          words += f.readline().decode().split()
+          words += f.readline().split()
         floats = map(float,words)
         atom_data = np.array(list(floats),np.float)
 
@@ -579,10 +580,10 @@ class dump:
   def names2str(self):
     ncol = len(self.snaps[0].atoms[0])
     pairs = self.names.items()
-    values = self.names.values()
     str = ""
     for i in range(ncol):
-      if i in values: str += pairs[values.index(i)][0] + ' '
+      for p in pairs:
+        if p[1] == i: str += p[0] + ' '
     return str
 
   # --------------------------------------------------------------------
@@ -625,7 +626,7 @@ class dump:
     else: f = open(file,"a")
     for snap in self.snaps:
       if not snap.tselect: continue
-      print(snap.time,end='')
+      print(snap.time,end=' ')
       sys.stdout.flush()
 
       if header:
@@ -660,7 +661,7 @@ class dump:
     if len(self.snaps): namestr = self.names2str()
     for snap in self.snaps:
       if not snap.tselect: continue
-      print(snap.time,end='')
+      print(snap.time,end=' ')
       sys.stdout.flush()
 
       file = root + "." + str(snap.time)
@@ -714,7 +715,7 @@ class dump:
     list = re.findall(pattern,eq)
 
     lhs = list[0][1:]
-    if not self.names.has_key(lhs):
+    if not lhs in self.names:
       self.newcolumn(lhs)
 
     for item in list:
@@ -734,7 +735,7 @@ class dump:
 
   def setv(self,colname,vec):
     print("Setting ...")
-    if not self.names.has_key(colname):
+    if not colname in self.names:
       self.newcolumn(colname)
     icol = self.names[colname]
 
@@ -772,7 +773,7 @@ class dump:
 
   def spread(self,old,n,new):
     iold = self.names[old]
-    if not self.names.has_key(new): self.newcolumn(new)
+    if not new in self.names: self.newcolumn(new)
     inew = self.names[new]
 
     min,max = self.minmax(old)
diff --git a/tools/python/pizza/pdbfile.py b/tools/python/pizza/pdbfile.py
index 7ae3546faf..893d7d8e58 100644
--- a/tools/python/pizza/pdbfile.py
+++ b/tools/python/pizza/pdbfile.py
@@ -287,7 +287,7 @@ class pdbfile:
     if len(self.files):
       for atom in atoms:
         id = atom[0]
-        if self.atomlines.has_key(id):
+        if id in self.atomlines:
           (begin,end) = self.atomlines[id]
           line = "%s%8.3f%8.3f%8.3f%s" % (begin,atom[2],atom[3],atom[4],end)
           print(line,file=f,end='')

From c6c8791aeb86991cf6ead5208a051d4ad01b51b1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Aug 2022 22:41:07 -0400
Subject: [PATCH 286/443] silence compiler warning

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

diff --git a/src/CG-SPICA/pair_lj_spica_coul_long.cpp b/src/CG-SPICA/pair_lj_spica_coul_long.cpp
index 9b32f8eafb..968f1aad74 100644
--- a/src/CG-SPICA/pair_lj_spica_coul_long.cpp
+++ b/src/CG-SPICA/pair_lj_spica_coul_long.cpp
@@ -47,9 +47,9 @@ using namespace LJSPICAParms;
 /* ---------------------------------------------------------------------- */
 
 PairLJSPICACoulLong::PairLJSPICACoulLong(LAMMPS *lmp) :
-    Pair(lmp), lj_type(nullptr), cut_lj(nullptr), cut_ljsq(nullptr),
-    epsilon(nullptr), sigma(nullptr), lj1(nullptr), lj2(nullptr), lj3(nullptr),
-    lj4(nullptr), offset(nullptr), rminsq(nullptr), emin(nullptr)
+    Pair(lmp), cut_lj(nullptr), cut_ljsq(nullptr), epsilon(nullptr), sigma(nullptr), lj1(nullptr),
+    lj2(nullptr), lj3(nullptr), lj4(nullptr), offset(nullptr), lj_type(nullptr), rminsq(nullptr),
+    emin(nullptr)
 {
   ewaldflag = pppmflag = 1;
   respa_enable = 0;

From ff9c02f0535a57d0659d314ac058d180b55e246f Mon Sep 17 00:00:00 2001
From: Jiancheng Chen <2742581175@qq.com>
Date: Thu, 18 Aug 2022 21:08:36 +0800
Subject: [PATCH 287/443] improved error messages in pair and input.cpp

---
 src/domain.cpp   |  2 +-
 src/input.cpp    | 46 +++++++++++++++++++++++-----------------------
 src/lattice.cpp  |  2 +-
 src/neighbor.cpp |  2 +-
 src/pair.cpp     | 24 ++++++++++++------------
 5 files changed, 38 insertions(+), 38 deletions(-)

diff --git a/src/domain.cpp b/src/domain.cpp
index 7d60c20a24..d3d6985f99 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -1856,7 +1856,7 @@ const std::vector<Region *> Domain::get_region_list()
 
 void Domain::set_boundary(int narg, char **arg, int flag)
 {
-  if (narg != 3) error->all(FLERR,"Illegal boundary command: expected 3 argument but found {}", narg);
+  if (narg != 3) error->all(FLERR,"Illegal boundary command: expected 3 arguments but found {}", narg);
 
   char c;
   for (int idim = 0; idim < 3; idim++)
diff --git a/src/input.cpp b/src/input.cpp
index bb84a86e2c..f11cb5177b 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -860,7 +860,7 @@ int Input::execute_command()
 
 void Input::clear()
 {
-  if (narg > 0) error->all(FLERR,"Illegal clear command");
+  if (narg > 0) error->all(FLERR,"Illegal clear command: unexpected arguments but found {}", narg);
   lmp->destroy();
   lmp->create();
   lmp->post_create();
@@ -870,7 +870,7 @@ void Input::clear()
 
 void Input::echo()
 {
-  if (narg != 1) error->all(FLERR,"Illegal echo command");
+  if (narg != 1) error->all(FLERR,"Illegal echo command: expected 1 argument but found {}", narg);
 
   if (strcmp(arg[0],"none") == 0) {
     echo_screen = 0;
@@ -884,14 +884,14 @@ void Input::echo()
   } else if (strcmp(arg[0],"both") == 0) {
     echo_screen = 1;
     echo_log = 1;
-  } else error->all(FLERR,"Illegal echo command");
+  } else error->all(FLERR,"Unknown echo keyword: {}", arg[0]);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void Input::ifthenelse()
 {
-  if (narg < 3) error->all(FLERR,"Illegal if command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "if", error);
 
   // substitute for variables in Boolean expression for "if"
   // in case expression was enclosed in quotes
@@ -908,7 +908,7 @@ void Input::ifthenelse()
 
   // bound "then" commands
 
-  if (strcmp(arg[1],"then") != 0) error->all(FLERR,"Illegal if command");
+  if (strcmp(arg[1],"then") != 0) error->all(FLERR,"Illegal if command: expected \"then\" but found \"{}\"", arg[1]);
 
   int first = 2;
   int iarg = first;
@@ -923,13 +923,13 @@ void Input::ifthenelse()
 
   if (btest != 0.0) {
     int ncommands = last-first + 1;
-    if (ncommands <= 0) error->all(FLERR,"Illegal if command");
+    if (ncommands <= 0) utils::missing_cmd_args(FLERR, "if then", error);
 
     auto commands = new char*[ncommands];
     ncommands = 0;
     for (int i = first; i <= last; i++) {
       n = strlen(arg[i]) + 1;
-      if (n == 1) error->all(FLERR,"Illegal if command");
+      if (n == 1) error->all(FLERR,"Illegal if then command: execute command is empty");
       commands[ncommands] = new char[n];
       strcpy(commands[ncommands],arg[i]);
       ncommands++;
@@ -954,7 +954,7 @@ void Input::ifthenelse()
   // bound and execute "elif" or "else" commands
 
   while (iarg != narg) {
-    if (iarg+2 > narg) error->all(FLERR,"Illegal if command");
+    if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "if then", error);
     if (strcmp(arg[iarg],"elif") == 0) {
       n = strlen(arg[iarg+1]) + 1;
       if (n > maxline) reallocate(line,maxline,n);
@@ -976,13 +976,13 @@ void Input::ifthenelse()
     if (btest == 0.0) continue;
 
     int ncommands = last-first + 1;
-    if (ncommands <= 0) error->all(FLERR,"Illegal if command");
+    if (ncommands <= 0) utils::missing_cmd_args(FLERR, "if elif/else", error);
 
     auto commands = new char*[ncommands];
     ncommands = 0;
     for (int i = first; i <= last; i++) {
       n = strlen(arg[i]) + 1;
-      if (n == 1) error->all(FLERR,"Illegal if command");
+      if (n == 1) error->all(FLERR,"Illegal if elif/else command: execute command is empty");
       commands[ncommands] = new char[n];
       strcpy(commands[ncommands],arg[i]);
       ncommands++;
@@ -1038,7 +1038,7 @@ void Input::include()
 
 void Input::jump()
 {
-  if (narg < 1 || narg > 2) error->all(FLERR,"Illegal jump command");
+  if (narg < 1 || narg > 2) error->all(FLERR,"Illegal jump command: expected 1 or 2 argument(s) but found {}", narg);
 
   if (jump_skip) {
     jump_skip = 0;
@@ -1069,7 +1069,7 @@ void Input::jump()
 
 void Input::label()
 {
-  if (narg != 1) error->all(FLERR,"Illegal label command");
+  if (narg != 1) error->all(FLERR,"Illegal label command: expected 1 argument but found {}", narg);
   if (label_active && strcmp(labelstr,arg[0]) == 0) label_active = 0;
 }
 
@@ -1077,12 +1077,12 @@ void Input::label()
 
 void Input::log()
 {
-  if ((narg < 1) || (narg > 2)) error->all(FLERR,"Illegal log command");
+  if ((narg < 1) || (narg > 2)) error->all(FLERR,"Illegal log command: expected 1 or 2 argument(s) but found {}", narg);
 
   int appendflag = 0;
   if (narg == 2) {
     if (strcmp(arg[1],"append") == 0) appendflag = 1;
-    else error->all(FLERR,"Illegal log command");
+    else error->all(FLERR,"Unknown log keyword: {}", arg[1]);
   }
 
   if (me == 0) {
@@ -1112,7 +1112,7 @@ void Input::next_command()
 
 void Input::partition()
 {
-  if (narg < 3) error->all(FLERR,"Illegal partition command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "partition", error);
 
   int ilo,ihi;
   int yesflag = utils::logical(FLERR,arg[0],false,lmp);
@@ -1138,7 +1138,7 @@ void Input::partition()
 
 void Input::print()
 {
-  if (narg < 1) error->all(FLERR,"Illegal print command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "print", error);
 
   // copy 1st arg back into line (copy is being used)
   // check maxline since arg[0] could have been expanded by variables
@@ -1158,7 +1158,7 @@ void Input::print()
   int iarg = 1;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"file") == 0 || strcmp(arg[iarg],"append") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal print command");
+      if (iarg+2 > narg) error->all(FLERR,"Illegal print {} command: missing argument(s)", arg[iarg]);
       if (me == 0) {
         if (fp != nullptr) fclose(fp);
         if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w");
@@ -1168,14 +1168,14 @@ void Input::print()
       }
       iarg += 2;
     } else if (strcmp(arg[iarg],"screen") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal print command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "print screen", error);
       screenflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"universe") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal print command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "print universe", error);
       universeflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
-    } else error->all(FLERR,"Illegal print command");
+    } else error->all(FLERR,"Unknown print keyword: {}", arg[iarg]);
   }
 
   if (me == 0) {
@@ -1205,7 +1205,7 @@ void Input::quit()
 {
   if (narg == 0) error->done(0); // 1 would be fully backwards compatible
   if (narg == 1) error->done(utils::inumeric(FLERR,arg[0],false,lmp));
-  error->all(FLERR,"Illegal quit command");
+  error->all(FLERR,"Illegal quit command: expected 0 or 1 argument but found {}", narg);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1589,7 +1589,7 @@ void Input::lattice()
 
 void Input::mass()
 {
-  if (narg != 2) error->all(FLERR,"Illegal mass command");
+  if (narg != 2) error->all(FLERR,"Illegal mass command: expected 2 arguments but found {}", narg);
   if (domain->box_exist == 0)
     error->all(FLERR,"Mass command before simulation box is defined");
   atom->set_mass(FLERR,narg,arg);
@@ -1731,7 +1731,7 @@ void Input::pair_modify()
 
 void Input::pair_style()
 {
-  if (narg < 1) error->all(FLERR,"Illegal pair_style command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "pair_style", error);
   if (force->pair) {
     std::string style = arg[0];
     int match = 0;
diff --git a/src/lattice.cpp b/src/lattice.cpp
index f88a55a4d5..8ba74d52d6 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -51,7 +51,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   else error->all(FLERR,"Unknown lattice keyword: {}", arg[0]);
 
   if (style == NONE) {
-    if (narg != 2) error->all(FLERR,"Illegal lattice command: expected 2 argument but found {}", narg);
+    if (narg != 2) error->all(FLERR,"Illegal lattice command: expected 2 arguments but found {}", narg);
 
     // Domain creates a default lattice of style "none"
     //   before Force class is instantiated, just use atof() in that case
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index ec97f4dced..e5e378ff6b 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -2527,7 +2527,7 @@ void Neighbor::build_one(class NeighList *mylist, int preflag)
 
 void Neighbor::set(int narg, char **arg)
 {
-  if (narg != 2) error->all(FLERR,"Illegal neighbor command: expected 2 argument but found {}", narg);
+  if (narg != 2) error->all(FLERR,"Illegal neighbor command: expected 2 arguments but found {}", narg);
 
   skin = utils::numeric(FLERR,arg[0],false,lmp);
   if (skin < 0.0) error->all(FLERR, "Invalid neighbor argument: {}", arg[0]);
diff --git a/src/pair.cpp b/src/pair.cpp
index 4d42035fd1..81f231bb31 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -159,57 +159,57 @@ Pair::~Pair()
 
 void Pair::modify_params(int narg, char **arg)
 {
-  if (narg == 0) error->all(FLERR,"Illegal pair_modify command");
+  if (narg == 0) utils::missing_cmd_args(FLERR, "pair_modify", error);
 
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"mix") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify mix", error);
       if (strcmp(arg[iarg+1],"geometric") == 0) mix_flag = GEOMETRIC;
       else if (strcmp(arg[iarg+1],"arithmetic") == 0) mix_flag = ARITHMETIC;
       else if (strcmp(arg[iarg+1],"sixthpower") == 0) mix_flag = SIXTHPOWER;
-      else error->all(FLERR,"Illegal pair_modify command");
+      else error->all(FLERR,"Unknown pair_modify mix argument: {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"shift") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify shift", error);
       offset_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"table") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify table", error);
       ncoultablebits = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (ncoultablebits > (int)sizeof(float)*CHAR_BIT)
         error->all(FLERR,"Too many total bits for bitmapped lookup table");
       iarg += 2;
     } else if (strcmp(arg[iarg],"table/disp") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify table/disp", error);
       ndisptablebits = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (ndisptablebits > (int)sizeof(float)*CHAR_BIT)
         error->all(FLERR,"Too many total bits for bitmapped lookup table");
       iarg += 2;
     } else if (strcmp(arg[iarg],"tabinner") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify tabinner", error);
       tabinner = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"tabinner/disp") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify tabinner/disp", error);
       tabinner_disp = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"tail") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify tail", error);
       tail_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"compute") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify compute", error);
       compute_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"nofdotr") == 0) {
       no_virial_fdotr_compute = 1;
       ++iarg;
     } else if (strcmp(arg[iarg],"neigh/trim") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify neigh/trim", error);
       trim_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
-    } else error->all(FLERR,"Illegal pair_modify command");
+    } else error->all(FLERR,"Unknown pair_modify keyword: {}", arg[iarg]);
   }
 }
 

From 9edb1ee928976ba7fabe5400dd233570b085563c Mon Sep 17 00:00:00 2001
From: Jiancheng Chen <2742581175@qq.com>
Date: Thu, 18 Aug 2022 21:14:39 +0800
Subject: [PATCH 288/443] improved error messages in input.cpp

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

diff --git a/src/input.cpp b/src/input.cpp
index f11cb5177b..ef125d3145 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -1214,10 +1214,10 @@ void Input::shell()
 {
   int rv,err;
 
-  if (narg < 1) error->all(FLERR,"Illegal shell command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "shell", error);
 
   if (strcmp(arg[0],"cd") == 0) {
-    if (narg != 2) error->all(FLERR,"Illegal shell cd command");
+    if (narg != 2) error->all(FLERR,"Illegal shell command: expected 2 argument but found {}", narg);
     rv = (platform::chdir(arg[1]) < 0) ? errno : 0;
     MPI_Reduce(&rv,&err,1,MPI_INT,MPI_MAX,0,world);
     errno = err;
@@ -1225,7 +1225,7 @@ void Input::shell()
       error->warning(FLERR, "Shell command 'cd {}' failed with error '{}'", arg[1], utils::getsyserror());
     }
   } else if (strcmp(arg[0],"mkdir") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal shell mkdir command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "shell mkdir", error);
     if (me == 0) {
       for (int i = 1; i < narg; i++) {
         rv = (platform::mkdir(arg[i]) < 0) ? errno : 0;
@@ -1235,7 +1235,7 @@ void Input::shell()
       }
     }
   } else if (strcmp(arg[0],"mv") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal shell mv command");
+    if (narg != 3) error->all(FLERR,"Illegal shell command: expected 3 argument but found {}", narg);
     if (me == 0) {
       if (platform::path_is_directory(arg[2])) {
         if (system(fmt::format("mv {} {}", arg[1], arg[2]).c_str()))
@@ -1248,7 +1248,7 @@ void Input::shell()
       }
     }
   } else if (strcmp(arg[0],"rm") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal shell rm command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "shell rm", error);
     if (me == 0) {
       int i = 1;
       bool warn = true;
@@ -1264,7 +1264,7 @@ void Input::shell()
       }
     }
   } else if (strcmp(arg[0],"rmdir") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal shell rmdir command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "shell rmdir", error);
     if (me == 0) {
       for (int i = 1; i < narg; i++) {
         if (platform::rmdir(arg[i]) < 0)
@@ -1273,7 +1273,7 @@ void Input::shell()
       }
     }
   } else if (strcmp(arg[0],"putenv") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal shell putenv command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "shell putenv", error);
     for (int i = 1; i < narg; i++) {
       rv = 0;
       if (arg[i]) rv = platform::putenv(arg[i]);

From e37abc65fea5e9883952e97e290b35c8069ce580 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Thu, 18 Aug 2022 15:43:28 +0200
Subject: [PATCH 289/443] fixed bug in neigh_common with missing self-inclusion
 of ghost bond atoms

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

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 31ca825676..def7ee5e83 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -1257,6 +1257,7 @@ void PairMesoCNT::neigh_common(int i1, int i2, int &numred, int *redlist)
   else if (i1 > nlocal - 1) {
     numneigh2 = numneigh[i2];
     neighlist2 = firstneigh[i2];
+    redlist[numred++] = i2;
     for (int j = 0; j < numneigh2; j++)
       redlist[numred++] = neighlist2[j] & NEIGHMASK;
     return;
@@ -1264,6 +1265,7 @@ void PairMesoCNT::neigh_common(int i1, int i2, int &numred, int *redlist)
   else if (i2 > nlocal - 1) {
     numneigh1 = numneigh[i1];
     neighlist1 = firstneigh[i1];
+    redlist[numred++] = i1;
     for (int j = 0; j < numneigh1; j++)
       redlist[numred++] = neighlist1[j] & NEIGHMASK;
     return;

From 414b0b14756b8848f8d981542236c53c04d87e7d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 18 Aug 2022 10:52:25 -0400
Subject: [PATCH 290/443] update unit tests

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

diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp
index c58efcd9ea..2563c09848 100644
--- a/unittest/commands/test_simple_commands.cpp
+++ b/unittest/commands/test_simple_commands.cpp
@@ -81,7 +81,7 @@ TEST_F(SimpleCommandsTest, Echo)
     ASSERT_EQ(lmp->input->echo_log, 1);
 
     TEST_FAILURE(".*ERROR: Illegal echo command.*", command("echo"););
-    TEST_FAILURE(".*ERROR: Illegal echo command.*", command("echo xxx"););
+    TEST_FAILURE(".*ERROR: Unknown echo keyword: xxx.*", command("echo xxx"););
 }
 
 TEST_F(SimpleCommandsTest, Log)

From d03f0a671674ebd7d5f401b0bebcc14e6c28709b Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Thu, 18 Aug 2022 19:25:06 -0500
Subject: [PATCH 291/443] More cosmetic edits to documentation

---
 doc/src/compute_stress_mop.rst     |  21 ++---
 doc/src/compute_stress_profile.rst |  42 +++++-----
 doc/src/compute_tdpd_cc_atom.rst   |   2 +-
 doc/src/compute_temp.rst           |  35 +++++---
 doc/src/compute_temp_asphere.rst   |  50 ++++++------
 doc/src/compute_temp_body.rst      |  44 +++++-----
 doc/src/compute_temp_chunk.rst     | 127 +++++++++++++++++------------
 doc/src/compute_temp_com.rst       |  49 ++++++-----
 8 files changed, 211 insertions(+), 159 deletions(-)

diff --git a/doc/src/compute_stress_mop.rst b/doc/src/compute_stress_mop.rst
index d439e18d34..4ad2261bb0 100644
--- a/doc/src/compute_stress_mop.rst
+++ b/doc/src/compute_stress_mop.rst
@@ -10,7 +10,7 @@ compute stress/mop/profile command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID style dir args keywords ...
 
@@ -28,6 +28,9 @@ Syntax
        origin = *lower* or *center* or *upper* or coordinate value (distance units) is the position of the first plane
        delta = value (distance units) is the distance between planes
 
+Examples
+""""""""
+
 .. code-block:: LAMMPS
 
    compute 1 all stress/mop x lower total
@@ -49,7 +52,7 @@ components are computed in directions *dir*,\ *x*\ ; *dir*,\ *y*\ ; and
 *dir*,\ *z*\ ; where *dir* is the direction normal to the plane, while
 in compute *stress/mop/profile* the profile of the stress is computed.
 
-Contrary to methods based on histograms of atomic stress (i.e. using
+Contrary to methods based on histograms of atomic stress (i.e., using
 :doc:`compute stress/atom <compute_stress_atom>`), the method of planes is
 compatible with mechanical balance in heterogeneous systems and at
 interfaces :ref:`(Todd) <mop-todd>`.
@@ -57,9 +60,9 @@ interfaces :ref:`(Todd) <mop-todd>`.
 The stress tensor is the sum of a kinetic term and a configurational
 term, which are given respectively by Eq. (21) and Eq. (16) in
 :ref:`(Todd) <mop-todd>`. For the kinetic part, the algorithm considers that
-atoms have crossed the plane if their positions at times t-dt and t are
-one on either side of the plane, and uses the velocity at time t-dt/2
-given by the velocity-Verlet algorithm.
+atoms have crossed the plane if their positions at times :math:`t-\Delta t`
+and :math:`t` are one on either side of the plane, and uses the velocity at
+time :math:`t-\Delta t/2` given by the velocity Verlet algorithm.
 
 Between one and three keywords can be used to indicate which
 contributions to the stress must be computed: kinetic stress (kin),
@@ -74,11 +77,9 @@ command, since those are contributions to the global system pressure.
 NOTE 3: The local stress profile generated by compute *stress/mop/profile*
 is similar to that obtained by compute
 :doc:`stress/cartesian <compute_stress_profile>`.
-A key difference
-is that compute *stress/mop/profile* considers particles
-crossing a set of planes,
-while compute *stress/cartesian* computes averages for a set of
-small volumes.  More information
+A key difference is that compute *stress/mop/profile* considers particles
+crossing a set of planes, while compute *stress/cartesian* computes averages
+for a set of small volumes.  More information
 on the similarities and differences can be found in
 :ref:`(Ikeshoji)<Ikeshoji2>`.
 
diff --git a/doc/src/compute_stress_profile.rst b/doc/src/compute_stress_profile.rst
index 25cf29102e..9761c68b1e 100644
--- a/doc/src/compute_stress_profile.rst
+++ b/doc/src/compute_stress_profile.rst
@@ -15,7 +15,7 @@ compute stress/spherical command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID style args
 
@@ -64,7 +64,7 @@ gives the total stress tensor :math:`P = P^k+P^v`. These computes can
 for example be used to calculate the diagonal components of the local
 stress tensor of interfaces with flat, cylindrical, or spherical
 symmetry. These computes obeys momentum balance through fluid
-interfaces. They use the Irving-Kirkwood contour, which is the straight
+interfaces. They use the Irving--Kirkwood contour, which is the straight
 line between particle pairs.
 
 The *stress/cartesian* computes the stress profile along one or two
@@ -84,27 +84,28 @@ center of the local volume in the first and second dimensions, number
 density, :math:`P^k_{xx}`, :math:`P^k_{yy}`, :math:`P^k_{zz}`,
 :math:`P^v_{xx}`, :math:`P^v_{yy}`, and :math:`P^v_{zz}`. There are 8
 columns when one dimension is specified and 9 columns when two
-dimensions are specified. The number of bins/rows are
-(L1/bin_width1)*(L2/bin_width2), L1 and L2 are the sizes of the
-simulation box in the specified dimensions, and bin_width1 and
-bin_width2 are the specified bin widths. When only one dimension is
-specified the number of bins/rows are L1/bin_width.
+dimensions are specified. The number of bins (rows) is
+:math:`(L_1/b_1)(L_2/b_2)`, where :math:`L_1` and :math:`L_2` are the lengths
+of the simulation box in the specified dimensions and :math:`b_1` and
+:math:`b_2` are the specified bin widths. When only one dimension is
+specified, the number of bins (rows) is :math:`L_1/b_1`.
 
 The default output columns for *stress/cylinder* are the radius to the
 center of the cylindrical shell, number density, :math:`P^k_{rr}`,
 :math:`P^k_{\phi\phi}`, :math:`P^k_{zz}`, :math:`P^v_{rr}`,
 :math:`P^v_{\phi\phi}`, and :math:`P^v_{zz}`. When the keyword *ke* is
-set to no, the kinetic contributions are not calculated, and
-consequently there are only 5 columns the radius to the center of the
-cylindrical shell, number density, :math:`P^v_{rr}`,
-:math:`P^v_{\phi\phi}`, :math:`P^v_{zz}`. The number of bins/rows are
-Rmax/bin_width.
+set to *no*, the kinetic contributions are not calculated, and
+consequently there are only 5 columns: the position of the center of the
+cylindrical shell, the number density, :math:`P^v_{rr}`,
+:math:`P^v_{\phi\phi}`, and :math:`P^v_{zz}`. The number of bins (rows) is
+:math:`R_\text{max}/b`, where :math:`b` is the specified bin width.
 
-The output columns for *stress/spherical* are the radius to the center
-of the spherical shell, number density, :math:`P^k_{rr}`,
+The output columns for *stress/spherical* are the position of the center
+of the spherical shell, the number density, :math:`P^k_{rr}`,
 :math:`P^k_{\theta\theta}`, :math:`P^k_{\phi\phi}`, :math:`P^v_{rr}`,
 :math:`P^v_{\theta\theta}`, and :math:`P^v_{\phi\phi}`. There are 8
-columns and the number of bins/rows are Rmax/bin_width.
+columns and the number of bins (rows) is :math:`R_\text{max}/b`, where
+:math:`b` is the specified bin width.
 
 This array can be output with :doc:`fix ave/time <fix_ave_time>`,
 
@@ -113,12 +114,13 @@ This array can be output with :doc:`fix ave/time <fix_ave_time>`,
   compute p all stress/cartesian x 0.1
   fix 2 all ave/time 100 1 100 c_p[*] file dump_p.out mode vector
 
-The values calculated by this compute are "intensive".  The stress
+The values calculated by this compute are "intensive."  The stress
 values will be in pressure :doc:`units <units>`. The number density
 values are in inverse volume :doc:`units <units>`.
 
 NOTE 1: The local stress does not include any Lennard-Jones tail
-corrections to the stress added by the :doc:`pair_modify tail yes <pair_modify>`
+corrections to the stress added by the
+:doc:`pair_modify tail yes <pair_modify>`
 command, since those are contributions to the global system pressure.
 
 NOTE 2: The local stress profiles generated by these computes are
@@ -135,11 +137,11 @@ Restrictions
 """"""""""""
 
 These computes calculate the stress tensor contributions for pair
-styles only (i.e. no bond, angle, dihedral, etc. contributions, and in
+styles only (i.e., no bond, angle, dihedral, etc. contributions, and in
 the presence of bonded interactions, the result will be incorrect due to
 exclusions for special bonds) and requires pairwise force calculations
-not available for most many-body pair styles. K-space calculations are
-also excluded.
+not available for most many-body pair styles.
+Note that :math:`k`-space calculations are also excluded.
 
 These computes are part of the EXTRA-COMPUTE package.  They are only
 enabled if LAMMPS was built with that package.  See the :doc:`Build
diff --git a/doc/src/compute_tdpd_cc_atom.rst b/doc/src/compute_tdpd_cc_atom.rst
index d12cca7591..e0a68e6a0a 100644
--- a/doc/src/compute_tdpd_cc_atom.rst
+++ b/doc/src/compute_tdpd_cc_atom.rst
@@ -6,7 +6,7 @@ compute tdpd/cc/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID tdpd/cc/atom index
 
diff --git a/doc/src/compute_temp.rst b/doc/src/compute_temp.rst
index 3163de2272..d715f049b8 100644
--- a/doc/src/compute_temp.rst
+++ b/doc/src/compute_temp.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *temp/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp
 
@@ -29,19 +29,27 @@ Description
 
 Define a computation that calculates the temperature of a group of
 atoms.  A compute of this style can be used by any command that
-computes a temperature, e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+computes a temperature (e.g., :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`)
 
-The temperature is calculated by the formula KE = dim/2 N k T, where
-KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2),
-dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in the group, k = Boltzmann constant, and T = temperature.
+The temperature is calculated by the formula
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+.. math::
+
+    \mathrm{KE} = \frac{\text{dim}}{2} N k T,
+
+where KE = total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is the number of atoms in the group, :math:`k` is the Boltzmann
+constant, and :math:`T` is the absolute temperature.
+
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+the above formula, except that :math:`v^2` is replaced by
+:math:`v_x v_y` for the :math:`xy` component, and so on.
+The six components of the vector are ordered :math:`xx`, :math:`yy`,
+:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -77,12 +85,13 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length six (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive".  The
+The scalar value calculated by this compute is "intensive."  The
 vector values are "extensive".
 
 The scalar value will be in temperature :doc:`units <units>`.  The
diff --git a/doc/src/compute_temp_asphere.rst b/doc/src/compute_temp_asphere.rst
index 815a42f76c..46ad18678b 100644
--- a/doc/src/compute_temp_asphere.rst
+++ b/doc/src/compute_temp_asphere.rst
@@ -6,7 +6,7 @@ compute temp/asphere command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/asphere keyword value ...
 
@@ -42,9 +42,9 @@ usual :doc:`compute temp <compute_temp>` command, which assumes point
 particles with only translational kinetic energy.
 
 Only finite-size particles (aspherical or spherical) can be included
-in the group.  For 3d finite-size particles, each has 6 degrees of
-freedom (3 translational, 3 rotational).  For 2d finite-size
-particles, each has 3 degrees of freedom (2 translational, 1
+in the group.  For 3d finite-size particles, each has six degrees of
+freedom (three translational, three rotational).  For 2d finite-size
+particles, each has three degrees of freedom (two translational, one
 rotational).
 
 .. note::
@@ -54,26 +54,26 @@ rotational).
    freely rotate, sampling all their rotational dof.  It is possible to
    use a combination of interaction potentials and fixes that induce no
    torque or otherwise constrain some of all of your particles so that
-   this is not the case.  Then there are less dof and you should use the
+   this is not the case.  Then there are fewer dof and you should use the
    :doc:`compute_modify extra <compute_modify>` command to adjust the dof
    accordingly.
 
 For example, an aspherical particle with all three of its shape
 parameters the same is a sphere.  If it does not rotate, then it
-should have 3 dof instead of 6 in 3d (or 2 instead of 3 in 2d).  A
-uniaxial aspherical particle has two of its three shape parameters the
+should have 3 dof instead of 6 in 3d (or two instead of three in 2d).
+A uniaxial aspherical particle has two of its three shape parameters the
 same.  If it does not rotate around the axis perpendicular to its
 circular cross section, then it should have 5 dof instead of 6 in 3d.
 The latter is the case for uniaxial ellipsoids in a :doc:`GayBerne model <pair_gayberne>` since there is no induced torque around the
-optical axis.  It will also be the case for bi-axial ellipsoids when
+optical axis.  It will also be the case for biaxial ellipsoids when
 exactly two of the semiaxes have the same length and the corresponding
 relative well depths are equal.
 
 The translational kinetic energy is computed the same as is described
 by the :doc:`compute temp <compute_temp>` command.  The rotational
-kinetic energy is computed as 1/2 I w\^2, where I is the inertia tensor
-for the aspherical particle and w is its angular velocity, which is
-computed from its angular momentum.
+kinetic energy is computed as :math:`\frac12 I \omega^2`, where :math:`I` is
+the inertia tensor for the aspherical particle and :math:`\omega` is its
+angular velocity, which is computed from its angular momentum.
 
 .. note::
 
@@ -81,12 +81,13 @@ computed from its angular momentum.
    ellipsoids, not ellipses, meaning their moments of inertia will be the
    same as in 3d.
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute.  The formula for the components of the
-tensor is the same as the above formula, except that v\^2 and w\^2 are
-replaced by vx\*vy and wx\*wy for the xy component, and the appropriate
-elements of the inertia tensor are used.  The 6 components of the
-vector are ordered xx, yy, zz, xy, xz, yz.
+tensor is the same as the above formula, except that :math:`v^2` and
+:math:`\omega^2` are replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y`
+for the :math:`xy` component, and the appropriate elements of the moment of
+inertia tensor are used.  The six components of the vector are ordered
+:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -111,14 +112,14 @@ For the *bias* keyword, *bias-ID* refers to the ID of a temperature
 compute that removes a "bias" velocity from each atom.  This allows
 compute temp/sphere to compute its thermal temperature after the
 translational kinetic energy components have been altered in a
-prescribed way, e.g. to remove a flow velocity profile.  Thermostats
+prescribed way (e.g., to remove a flow velocity profile).  Thermostats
 that use this compute will work with this bias term.  See the doc
 pages for individual computes that calculate a temperature and the doc
 pages for fixes that perform thermostatting for more details.
 
 For the *dof* keyword, a setting of *all* calculates a temperature
-that includes both translational and rotational degrees of freedom.  A
-setting of *rotate* calculates a temperature that includes only
+that includes both translational and rotational degrees of freedom.
+A setting of *rotate* calculates a temperature that includes only
 rotational degrees of freedom.
 
 ----------
@@ -127,13 +128,14 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+vector values from a compute as input.
+See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
+output options.
 
-The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
+The scalar value calculated by this compute is "intensive."  The
+vector values are "extensive."
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_temp_body.rst b/doc/src/compute_temp_body.rst
index 72d74d0c4a..473eda0e14 100644
--- a/doc/src/compute_temp_body.rst
+++ b/doc/src/compute_temp_body.rst
@@ -6,7 +6,7 @@ compute temp/body command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/body keyword value ...
 
@@ -57,23 +57,25 @@ rotational).
 
 The translational kinetic energy is computed the same as is described
 by the :doc:`compute temp <compute_temp>` command.  The rotational
-kinetic energy is computed as 1/2 I w\^2, where I is the inertia tensor
-for the aspherical particle and w is its angular velocity, which is
-computed from its angular momentum.
+kinetic energy is computed as :math:`\frac12 I \omega^2`, where :math:`I`
+is the moment of inertia tensor for the aspherical particle and :math:`\omega`
+is its angular velocity, which is computed from its angular momentum.
 
-A kinetic energy tensor, stored as a 6-element vector, is also
-calculated by this compute.  The formula for the components of the
-tensor is the same as the above formula, except that v\^2 and w\^2 are
-replaced by vx\*vy and wx\*wy for the xy component, and the appropriate
-elements of the inertia tensor are used.  The 6 components of the
-vector are ordered xx, yy, zz, xy, xz, yz.
+A kinetic energy tensor, stored as a 6-element vector, is also calculated by
+this compute.  The formula for the components of the tensor is the same as the
+above formula, except that :math:`v^2` and :math:`\omega^2` are
+replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y` for the
+math:`xy` component, and the appropriate elements of the inertia tensor are
+used.  The six components of the vector are ordered :math:`xx`, :math:`yy`,
+:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
 :doc:`compute_modify <compute_modify>` command if this is not the case.
 
 This compute subtracts out translational degrees-of-freedom due to
-fixes that constrain molecular motion, such as :doc:`fix shake <fix_shake>` and :doc:`fix rigid <fix_rigid>`.  This means the
+fixes that constrain molecular motion, such as :doc:`fix shake <fix_shake>`
+and :doc:`fix rigid <fix_rigid>`.  This means the
 temperature of groups of atoms that include these constraints will be
 computed correctly.  If needed, the subtracted degrees-of-freedom can
 be altered using the *extra* option of the
@@ -91,7 +93,7 @@ For the *bias* keyword, *bias-ID* refers to the ID of a temperature
 compute that removes a "bias" velocity from each atom.  This allows
 compute temp/sphere to compute its thermal temperature after the
 translational kinetic energy components have been altered in a
-prescribed way, e.g. to remove a flow velocity profile.  Thermostats
+prescribed way (e.g., to remove a flow velocity profile).  Thermostats
 that use this compute will work with this bias term.  See the doc
 pages for individual computes that calculate a temperature and the doc
 pages for fixes that perform thermostatting for more details.
@@ -107,22 +109,24 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+vector values from a compute as input.
+See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
+output options.
 
-The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
+The scalar value calculated by this compute is "intensive."  The
+vector values are "extensive."
 
-The scalar value will be in temperature :doc:`units <units>`.  The
-vector values will be in energy :doc:`units <units>`.
+The scalar value will be in temperature :doc:`units <units>`.
+The vector values will be in energy :doc:`units <units>`.
 
 Restrictions
 """"""""""""
 
 This compute is part of the BODY package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.
+See the :doc:`Build package <Build_package>` page for more info.
 
 This compute requires that atoms store angular momentum and a
 quaternion as defined by the :doc:`atom_style body <atom_style>`
diff --git a/doc/src/compute_temp_chunk.rst b/doc/src/compute_temp_chunk.rst
index 1bd5ecbb40..f17dcbe774 100644
--- a/doc/src/compute_temp_chunk.rst
+++ b/doc/src/compute_temp_chunk.rst
@@ -6,14 +6,14 @@ compute temp/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/chunk chunkID value1 value2 ... keyword value ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * temp/chunk = style name of this compute command
 * chunkID = ID of :doc:`compute chunk/atom <compute_chunk_atom>` command
-* zero or more values can be listed as value1,value2,etc
+* zero or more values can be listed as value1,value2,etc.
 * value = *temp* or *kecom* or *internal*
 
   .. parsed-literal::
@@ -55,31 +55,43 @@ center-of-mass velocity of each chunk.  By specifying optional values,
 it can also calculate the per-chunk temperature or energies of the
 multiple chunks of atoms.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
+In LAMMPS, chunks are collections of atoms defined by a
+:doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the :doc:`compute chunk/atom <compute_chunk_atom>` and :doc:`Howto chunk <Howto_chunk>`
+molecule or atoms in a spatial bin.  See the
+:doc:`compute chunk/atom <compute_chunk_atom>` and
+:doc:`Howto chunk <Howto_chunk>`
 doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
-The temperature is calculated by the formula KE = DOF/2 k T, where KE =
-total kinetic energy of all atoms assigned to chunks (sum of 1/2 m
-v\^2), DOF = the total number of degrees of freedom for those atoms, k
-= Boltzmann constant, and T = temperature.
+The temperature is calculated by the formula
 
-The DOF is calculated as N\*adof + Nchunk\*cdof, where N = number of
-atoms contributing to the KE, adof = degrees of freedom per atom, and
-cdof = degrees of freedom per chunk.  By default adof = 2 or 3 =
-dimensionality of system, as set via the :doc:`dimension <dimension>`
-command, and cdof = 0.0.  This gives the usual formula for
-temperature.
+.. math::
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+  \text{KE} = \frac{\text{dof}}{2} k T,
+
+where KE is the total kinetic energy of all atoms assigned to chunks
+(sum of :math:`\frac12 m v^2`), dof is the the total number of degrees of
+freedom for those atoms, :math:`k` is Boltzmann constant, and :math:`T` is the
+absolute temperature.
+
+The DOF is calculated as :math:`N\times`\ *adof*
++ :math:`N_\text{chunk}\times`\ *cdof*,
+where :math:`N` is the number of atoms contributing to the kinetic energy,
+*adof* is the number of degrees of freedom per atom, and
+*cdof* is the number of degrees of freedom per chunk.
+By default, *adof* = 2 or 3 = dimensionality of system, as set via the
+:doc:`dimension <dimension>` command, and *cdof* = 0.0.
+This gives the usual formula for temperature.
+
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+the above formula, except that :math:`v^2` is replaced by
+:math:`v_x v_y` for the :math:`xy` component, and so on.
+The six components of the vector are ordered :math:`xx`, :math:`yy`,
+:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 Note that the number of atoms contributing to the temperature is
 calculated each time the temperature is evaluated since it is assumed
@@ -91,17 +103,24 @@ If any optional values are specified, then per-chunk quantities are
 also calculated and stored in a global array, as described below.
 
 The *temp* value calculates the temperature for each chunk by the
-formula KE = DOF/2 k T, where KE = total kinetic energy of the chunk
-of atoms (sum of 1/2 m v\^2), DOF = the total number of degrees of
-freedom for all atoms in the chunk, k = Boltzmann constant, and T =
-temperature.
+formula
 
-The DOF in this case is calculated as N\*adof + cdof, where N = number
-of atoms in the chunk, adof = degrees of freedom per atom, and cdof =
-degrees of freedom per chunk.  By default adof = 2 or 3 =
-dimensionality of system, as set via the :doc:`dimension <dimension>`
-command, and cdof = 0.0.  This gives the usual formula for
-temperature.
+.. math::
+
+  \text{KE} = \frac{\text{dof}}{2} k T,
+
+where KE is the total kinetic energy of the chunk of atoms (sum of
+:math:`\frac12 m v^2`), dof is the total number of degrees of freedom for all
+atoms in the chunk, :math:`k` is the Boltzmann constant, and :math:`T` is the
+absolute temperature.
+
+The number of degrees of freedom (dof) in this case is calculated as
+:math:`N\times`\ *adof* + *cdof*, where :math:`N` is the number
+of atoms in the chunk, *adof* is the number of degrees of freedom
+per atom, and *cdof* is the number of degrees of freedom per
+chunk.  By default, *cdof* = 2 or 3 = dimensionality of system, as set
+via the :doc:`dimension <dimension>` command, and *cdof* = 0.0.
+This gives the usual formula for temperature.
 
 The *kecom* value calculates the kinetic energy of each chunk as if
 all its atoms were moving with the velocity of the center-of-mass of
@@ -118,9 +137,11 @@ Note that currently the global and per-chunk temperatures calculated
 by this compute only include translational degrees of freedom for each
 atom.  No rotational degrees of freedom are included for finite-size
 particles.  Also no degrees of freedom are subtracted for any velocity
-bias or constraints that are applied, such as :doc:`compute temp/partial <compute_temp_partial>`, or :doc:`fix shake <fix_shake>`
-or :doc:`fix rigid <fix_rigid>`.  This is because those degrees of
-freedom (e.g. a constrained bond) could apply to sets of atoms that
+bias or constraints that are applied, such as
+:doc:`compute temp/partial <compute_temp_partial>`, or
+:doc:`fix shake <fix_shake>` or :doc:`fix rigid <fix_rigid>`.
+This is because those degrees of
+freedom (e.g., a constrained bond) could apply to sets of atoms that
 are both included and excluded from a specific chunk, and hence the
 concept is somewhat ill-defined.  In some cases, you can use the
 *adof* and *cdof* keywords to adjust the calculated degrees of freedom
@@ -138,16 +159,17 @@ calculating the temperature; fix ave/chunk does not.
 
 .. note::
 
-   Only atoms in the specified group contribute to the calculations
-   performed by this compute.  The :doc:`compute chunk/atom <compute_chunk_atom>` command defines its own group;
-   atoms will have a chunk ID = 0 if they are not in that group,
-   signifying they are not assigned to a chunk, and will thus also not
-   contribute to this calculation.  You can specify the "all" group for
-   this command if you simply want to include atoms with non-zero chunk
-   IDs.
+   Only atoms in the specified group contribute to the calculations performed
+   by this compute.  The :doc:`compute chunk/atom <compute_chunk_atom>`
+   command defines its own group; atoms will have a chunk ID = 0 if they are
+   not in that group, signifying they are not assigned to a chunk, and will
+   thus also not contribute to this calculation.  You can specify the "all"
+   group for this command if you simply want to include atoms with non-zero
+   chunk IDs.
 
 The simplest way to output the per-chunk results of the compute
-temp/chunk calculation to a file is to use the :doc:`fix ave/time <fix_ave_time>` command, for example:
+temp/chunk calculation to a file is to use the
+:doc:`fix ave/time <fix_ave_time>` command, for example:
 
 .. code-block:: LAMMPS
 
@@ -170,8 +192,8 @@ For the *bias* keyword, *bias-ID* refers to the ID of a temperature
 compute that removes a "bias" velocity from each atom.  This also
 allows calculation of the global or per-chunk temperature using only
 the thermal temperature of atoms in each chunk after the translational
-kinetic energy components have been altered in a prescribed way,
-e.g. to remove a velocity profile.  It also applies to the calculation
+kinetic energy components have been altered in a prescribed way
+(e.g., to remove a velocity profile).  It also applies to the calculation
 of the other per-chunk values, such as *kecom* or *internal*, which
 involve the center-of-mass velocity of each chunk, which is calculated
 after the velocity bias is removed from each atom.  Note that the
@@ -181,12 +203,12 @@ not on a per-chunk basis.
 The *adof* and *cdof* keywords define the values used in the degree of
 freedom (DOF) formulas used for the global or per-chunk temperature,
 as described above.  They can be used to calculate a more appropriate
-temperature for some kinds of chunks.  Here are 3 examples:
+temperature for some kinds of chunks.  Here are three examples:
 
 If spatially binned chunks contain some number of water molecules and
 :doc:`fix shake <fix_shake>` is used to make each molecule rigid, then
-you could calculate a temperature with 6 degrees of freedom (DOF) (3
-translational, 3 rotational) per molecule by setting *adof* to 2.0.
+you could calculate a temperature with six degrees of freedom (DOF) (three
+translational, three rotational) per molecule by setting *adof* to 2.0.
 
 If :doc:`compute temp/partial <compute_temp_partial>` is used with the
 *bias* keyword to only allow the x component of velocity to contribute
@@ -196,8 +218,8 @@ If each chunk consists of a large molecule, with some number of its
 bonds constrained by :doc:`fix shake <fix_shake>` or the entire molecule
 by :doc:`fix rigid/small <fix_rigid>`, *adof* = 0.0 and *cdof* could be
 set to the remaining degrees of freedom for the entire molecule
-(entire chunk in this case), e.g. 6 for 3d, or 3 for 2d, for a rigid
-molecule.
+(entire chunk in this case; i.e., 6 for 3d, or 3 for 2d, for a rigid
+molecule).
 
 ----------
 
@@ -205,22 +227,23 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+vector values from a compute as input.
+See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
+output options.
 
 This compute also optionally calculates a global array, if one or more
 of the optional values are specified.  The number of rows in the array
-= the number of chunks *Nchunk* as calculated by the specified
+is the number of chunks *Nchunk* as calculated by the specified
 :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of
 columns is the number of specified values (1 or more).  These values
 can be accessed by any command that uses global array values from a
 compute as input.  Again, see the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".  The array values are "intensive".
+The scalar value calculated by this compute is "intensive."  The
+vector values are "extensive."  The array values are "intensive."
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.  The array values
diff --git a/doc/src/compute_temp_com.rst b/doc/src/compute_temp_com.rst
index d233029ea0..fdd29fac20 100644
--- a/doc/src/compute_temp_com.rst
+++ b/doc/src/compute_temp_com.rst
@@ -6,7 +6,7 @@ compute temp/com command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/com
 
@@ -29,20 +29,27 @@ atoms, after subtracting out the center-of-mass velocity of the group.
 This is useful if the group is expected to have a non-zero net
 velocity for some reason.  A compute of this style can be used by any
 command that computes a temperature,
-e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+(e.g., :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`).
 
 After the center-of-mass velocity has been subtracted from each atom,
-the temperature is calculated by the formula KE = dim/2 N k T, where
-KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2),
-dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in the group, k = Boltzmann constant, and T = temperature.
+the temperature is calculated by the formula
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+.. math::
+
+  \text{KE} = \frac{\text{dim}}{2} N k T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is number of atoms in the group, :math:`k` is the Boltzmann constant,
+and :math:`T` is the absolute temperature.
+
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y`
+for the :math:`xy` component, and so on.  The six components of the vector are
+ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -54,13 +61,16 @@ velocity of the atoms.  If this compute is used with a fix command
 that performs thermostatting then this bias will be subtracted from
 each atom, thermostatting of the remaining thermal velocity will be
 performed, and the bias will be added back in.  Thermostatting fixes
-that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+that work in this way include :doc:`fix nvt <fix_nh>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.
 
 This compute subtracts out degrees-of-freedom due to fixes that
 constrain molecular motion, such as :doc:`fix shake <fix_shake>` and
 :doc:`fix rigid <fix_rigid>`.  This means the temperature of groups of
-atoms that include these constraints will be computed correctly.  If
-needed, the subtracted degrees-of-freedom can be altered using the
+atoms that include these constraints will be computed correctly.
+If needed, the subtracted degrees-of-freedom can be altered using the
 *extra* option of the :doc:`compute_modify <compute_modify>` command.
 
 See the :doc:`Howto thermostat <Howto_thermostat>` page for a
@@ -71,16 +81,17 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
+The scalar value calculated by this compute is "intensive."  The
+vector values are "extensive."
 
-The scalar value will be in temperature :doc:`units <units>`.  The
-vector values will be in energy :doc:`units <units>`.
+The scalar value will be in temperature :doc:`units <units>`.
+The vector values will be in energy :doc:`units <units>`.
 
 Restrictions
 """"""""""""

From 1e5ca42dfa1fd61357ec784a408d1dd34ac61793 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 18 Aug 2022 21:48:09 -0400
Subject: [PATCH 292/443] small update

---
 tools/vim/README.txt   | 46 +++++++++++-----------
 tools/vim/lammps.vim   | 86 +++++++++++++++++++++---------------------
 tools/vim/mysyntax.vim |  1 +
 tools/vim/vimrc        |  2 +
 4 files changed, 69 insertions(+), 66 deletions(-)

diff --git a/tools/vim/README.txt b/tools/vim/README.txt
index 29ce1822b8..9f4fdac67e 100644
--- a/tools/vim/README.txt
+++ b/tools/vim/README.txt
@@ -3,50 +3,50 @@
 
 The files provided in this directory will enable syntax highlighting
 for the lammps script syntax in vim. The simulation scripts have to
-end on *.lmp or start with in.* (see mysyntax.vim).  
-By far not all commands are included
-in the syntax file (lammps.vim). You can easily add new ones.
+end on .lmp or .in or start with in. (see mysyntax.vim or filetype.vim).
+By far not all commands are included in the syntax file (lammps.vim).
+You can easily add new ones.
 
 =To enable the highlighting (compatible with old versions of VIM):
 ============================
-(0)   Create a ~/.vimrc
+(1)   Create a ~/.vimrc
       You can have a look in /usr/share/vim/vim*/vimrc_example.vim
-(1)   Insert in ~/.vimrc
+(2)   Insert in ~/.vimrc
          let mysyntaxfile = "~/.vim/mysyntax.vim"
       just before
          syntax on
-(2)   Create directory ~/.vim and place mysyntax.vim and lammps.vim there
+(3)   Create directory ~/.vim and place mysyntax.vim and lammps.vim there
 
 =Here is an alternate method for VIM Version 7.2 and later:
 ===========================================================
 
-(0) Create/edit ~/.vimrc to contain:
+(1) Create/edit ~/.vimrc to contain:
          syntax on
-(1) Create directories ~/.vim/syntax and ~/.vim/ftdetect
-(2) Copy lammps.vim to ~/.vim/syntax/lammps.vim
-(3) Copy filetype.vim to ~/.vim/ftdetect/lammps.vim
-
-
-Gerolf Ziegenhain <gerolf@ziegenhain.com> 2007
+(2) Create directories ~/.vim/syntax and ~/.vim/ftdetect
+(3) Copy lammps.vim to ~/.vim/syntax/lammps.vim
+(4) Copy filetype.vim to ~/.vim/ftdetect/lammps.vim
 
 Distribution Packaging guidelines:
 ==================================
 
-(0) Copy lammps.vim to ${VIMFILES}/syntax/lammps.vim
-(1) Copy filetype.vim as ${VIMFILES}/ftdetect/lammps.vim
+(1) Copy lammps.vim to ${VIMFILES}/syntax/lammps.vim
+(2) Copy filetype.vim as ${VIMFILES}/ftdetect/lammps.vim
 
 ${VIMFILES} is typically /usr/share/vim/vimfiles
 Consult your packaging guidlines for exact location.
 
+Gerolf Ziegenhain <gerolf@ziegenhain.com> 2007
+
+=Disable insertion of <TAB> characters
+========================================
+
+(1) The LAMMPS developers strongly discourage writing
+   files (input and C++ source code) with <TAB> characters.
+   To change the default behavior of vim use in your vimrc:
+       set expandtab
+
 ---------------
 
 updated by Sam Bateman, 11/2010
 updated by Aidan Thompson, 12/2010
-
-Sam Bateman
-Naval Research Laboratory
-Code 7434
-1005 Balch Blvd.
-Stennis Space Center, MS 39529
-Phone: (228) 688-4328
-Email: sam.bateman@nrlssc.navy.mil
+updated by Axel Kohlmeyer, 08/2022
diff --git a/tools/vim/lammps.vim b/tools/vim/lammps.vim
index 8169b1296b..a34fa53cbc 100644
--- a/tools/vim/lammps.vim
+++ b/tools/vim/lammps.vim
@@ -1,64 +1,64 @@
 " Vim syntax file
-" Language:	         Lammps Simulation Script File
+" Language:              Lammps Simulation Script File
 " Maintainer:        Gerolf Ziegenhain <gerolf@ziegenhain.com>
 " Updates:           Axel Kohlmeyer <akohlmey@gmail.com>, Sam Bateman <sam.bateman@nrlssc.navy.mil>, Daniel Möller Montull <d.moller.m@gmail.com>, Eryk Skalinski <eskalinski@protonmail.com>
 " Latest Revision:   2022-08-17
 
 syn clear
 
-syn keyword	lammpsOutput	log write_data write_dump info shell write_restart restart dump undump thermo thermo_modify thermo_style print timer
-syn keyword	lammpsRead	include read_restart read_data read_dump molecule
-syn keyword	lammpsLattice	boundary units atom_style lattice region create_box create_atoms dielectric
-syn keyword	lammpsLattice	delete_atoms displace_atoms change_box dimension replicate
-syn keyword	lammpsParticle	pair_coeff pair_style pair_modify pair_write mass velocity angle_coeff angle_style
-syn keyword	lammpsParticle	atom_modify atom_style bond_coeff bond_style bond_write create_bonds delete_bonds kspace_style
-syn keyword	lammpsParticle	kspace_modify dihedral_style dihedral_coeff improper_style improper_coeff
-syn keyword	lammpsSetup	min_style fix_modify run_style timestep neighbor neigh_modify fix unfix suffix special_bonds
-syn keyword	lammpsSetup	balance box clear comm_modify comm_style newton package processors reset_ids reset_timestep
-syn keyword	lammpsRun	minimize run rerun tad neb prd quit server temper temper/grem temper/npt
-syn keyword	lammpsRun	min/spin message hyper dynamical_matrix
-syn keyword	lammpsDefine	variable group compute python set uncompute kim_query
+syn keyword     lammpsOutput    log write_data write_dump info shell write_restart restart dump undump thermo thermo_modify thermo_style print timer
+syn keyword     lammpsRead      include read_restart read_data read_dump molecule
+syn keyword     lammpsLattice   boundary units atom_style lattice region create_box create_atoms dielectric
+syn keyword     lammpsLattice   delete_atoms displace_atoms change_box dimension replicate
+syn keyword     lammpsParticle  pair_coeff pair_style pair_modify pair_write mass velocity angle_coeff angle_style
+syn keyword     lammpsParticle  atom_modify atom_style bond_coeff bond_style bond_write create_bonds delete_bonds kspace_style
+syn keyword     lammpsParticle  kspace_modify dihedral_style dihedral_coeff improper_style improper_coeff
+syn keyword     lammpsSetup     min_style fix_modify run_style timestep neighbor neigh_modify fix unfix suffix special_bonds
+syn keyword     lammpsSetup     balance box clear comm_modify comm_style newton package processors reset_ids reset_timestep
+syn keyword     lammpsRun       minimize run rerun tad neb prd quit server temper temper/grem temper/npt
+syn keyword     lammpsRun       min/spin message hyper dynamical_matrix
+syn keyword     lammpsDefine    variable group compute python set uncompute kim_query
 
-syn keyword	lammpsRepeat	jump next loop
+syn keyword     lammpsRepeat    jump next loop
 
-syn keyword	lammpsOperator	equal add sub mult div
+syn keyword     lammpsOperator  equal add sub mult div
 
-syn keyword	lammpsConditional if then elif else
+syn keyword     lammpsConditional if then elif else
 
-syn keyword	lammpsSpecial	EDGE NULL &
+syn keyword     lammpsSpecial   EDGE NULL &
 
-syn region	lammpsString	start=+'+ end=+'+	oneline
-syn region	lammpsString	start=+"+ end=+"+	oneline
+syn region      lammpsString    start=+'+ end=+'+       oneline
+syn region      lammpsString    start=+"+ end=+"+       oneline
 
-syn match	lammpsNumber	"\<[0-9]\+[ij]\=\>"
-syn match	lammpsFloat	"\<[0-9]\+\.[0-9]*\([edED][-+]\=[0-9]\+\)\=[ij]\=\>"
-syn match	lammpsFloat	"\.[0-9]\+\([edED][-+]\=[0-9]\+\)\=[ij]\=\>"
-syn match	lammpsFloat	"\<[0-9]\+[edED][-+]\=[0-9]\+[ij]\=\>"
+syn match       lammpsNumber    "\<[0-9]\+[ij]\=\>"
+syn match       lammpsFloat     "\<[0-9]\+\.[0-9]*\([edED][-+]\=[0-9]\+\)\=[ij]\=\>"
+syn match       lammpsFloat     "\.[0-9]\+\([edED][-+]\=[0-9]\+\)\=[ij]\=\>"
+syn match       lammpsFloat     "\<[0-9]\+[edED][-+]\=[0-9]\+[ij]\=\>"
 
-syn match	lammpsComment	"#\(.*&\s*\n\)*.*$"
+syn match       lammpsComment   "#\(.*&\s*\n\)*.*$"
 
-syn match	lammpsVariable	"\$\({[a-zA-Z0-9_]\+}\)"
-syn match	lammpsVariable	"\$[A-Za-z]"
+syn match       lammpsVariable  "\$\({[a-zA-Z0-9_]\+}\)"
+syn match       lammpsVariable  "\$[A-Za-z]"
 
 if !exists("did_lammps_syntax_inits")
   let did_lammps_syntax_inits = 1
-  hi def link lammpsOutput		Function
-  hi def link lammpsRepeat		Repeat
-  hi def link lammpsRead		Include
-  hi def link lammpsLattice		Typedef
-  hi def link lammpsParticle		Typedef
-  hi def link lammpsSetup		Typedef
-  hi def link lammpsDefine		Define
-  hi def link lammpsRun			Statement
-  hi def link lammpsNumber		Number
-  hi def link lammpsFloat		Float
-  hi def link lammpsString		String
-  hi def link lammpsComment		Comment
-  hi def link lammpsLoop		Repeat
-  hi def link lammpsVariable		Identifier
-  hi def link lammpsConditional		Conditional
-  hi def link lammpsOperator		Operator
-  hi def link lammpsSpecial		Number
+  hi def link lammpsOutput              Function
+  hi def link lammpsRepeat              Repeat
+  hi def link lammpsRead                Include
+  hi def link lammpsLattice             Typedef
+  hi def link lammpsParticle            Typedef
+  hi def link lammpsSetup               Typedef
+  hi def link lammpsDefine              Define
+  hi def link lammpsRun                 Statement
+  hi def link lammpsNumber              Number
+  hi def link lammpsFloat               Float
+  hi def link lammpsString              String
+  hi def link lammpsComment             Comment
+  hi def link lammpsLoop                Repeat
+  hi def link lammpsVariable            Identifier
+  hi def link lammpsConditional         Conditional
+  hi def link lammpsOperator            Operator
+  hi def link lammpsSpecial             Number
 endif
 
 let b:current_syntax = "lammps"
diff --git a/tools/vim/mysyntax.vim b/tools/vim/mysyntax.vim
index 9fe9071b3a..71b8bf8598 100644
--- a/tools/vim/mysyntax.vim
+++ b/tools/vim/mysyntax.vim
@@ -1,4 +1,5 @@
 augroup syntax
 au  BufNewFile,BufReadPost *.lmp so ~/.vim/lammps.vim
 au  BufNewFile,BufReadPost in.* so ~/.vim/lammps.vim
+au  BufNewFile,BufReadPost *.in so ~/.vim/lammps.vim
 augroup END
diff --git a/tools/vim/vimrc b/tools/vim/vimrc
index 724e077eac..3498b779c6 100644
--- a/tools/vim/vimrc
+++ b/tools/vim/vimrc
@@ -1,2 +1,4 @@
 let mysyntaxfile = "~/.vim/mysyntax.vim"
 syntax on
+" do not create <TAB> characters
+set expandtab

From 9e0e0ce310b7db2afcc58c3b4dfae0ca782d3a9f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 18 Aug 2022 22:49:46 -0400
Subject: [PATCH 293/443] add support for Bi to MEAM and sc lattices. taken
 from unfinished PR #3261

---
 potentials/Bi.meam                            | 14 +++
 potentials/library.meam                       | 22 +++--
 src/MEAM/meam.h                               |  5 +-
 src/MEAM/meam_funcs.cpp                       | 12 ++-
 src/MEAM/meam_setup_done.cpp                  | 39 +++++++-
 src/MEAM/meam_setup_global.cpp                |  3 +
 .../tests/atomic-pair-meam_sc.yaml            | 94 +++++++++++++++++++
 7 files changed, 175 insertions(+), 14 deletions(-)
 create mode 100644 potentials/Bi.meam
 create mode 100644 unittest/force-styles/tests/atomic-pair-meam_sc.yaml

diff --git a/potentials/Bi.meam b/potentials/Bi.meam
new file mode 100644
index 0000000000..c76ad17b2a
--- /dev/null
+++ b/potentials/Bi.meam
@@ -0,0 +1,14 @@
+# DATE: 2022-05-11 UNITS: metal CONTRIBUTOR: Henan Zhou hz185@msstate.edu CITATION: Henan Zhou et al 2021 Modelling Simul. Mater. Sci. Eng. 29 065008
+# parameter file
+erose_form = 0
+augt1 = 0
+rc=5.5
+delr = 0.1
+zbl(1,1) = 0
+
+# params for like-elements
+nn2(1,1) = 1
+repuls(1,1)=0.0
+attrac(1,1)=0.0
+Cmin(1,1,1)=0.68
+Cmax(1,1,1)=1.70
diff --git a/potentials/library.meam b/potentials/library.meam
index e70825eaf5..0a0bbe0408 100644
--- a/potentials/library.meam
+++ b/potentials/library.meam
@@ -1,4 +1,4 @@
-# DATE: 2012-06-29 UNITS: metal DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992) 
+# DATE: 2012-06-29 UNITS: metal DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992)
 # meam data from vax files fcc,bcc,dia    11/4/92
 # elt        lat     z       ielement     atwt
 # alpha      b0      b1      b2           b3    alat    esub    asub
@@ -48,10 +48,10 @@
 1.0         3.57            1.60         3.70           1.0    0
 'Ni'        'fcc'   12.     28           58.71
 4.99        2.64    1.50    4.50         1.50  3.52    4.45    1.10
-1.0         1.692           4.987        3.683          1.0    1 
+1.0         1.692           4.987        3.683          1.0    1
 'Nix'        'fcc'   12.     28           58.71
 4.99        2.64    1.50    4.50         1.50  3.52    4.45    1.10
-1.0         0.00            0.000        3.683          1.0    1 
+1.0         0.00            0.000        3.683          1.0    1
 'Ni'        'fcc'   12.     28           58.71
 4.99        3.25    0.80    4            1.50  3.52    4.45    1.07
 1.0         -4.052          13.14        3.786		1.0    1
@@ -81,7 +81,7 @@
 1.0         1.50000         8.09942666   4.8           1.      0
 'Li'        'bcc'   8.      3            6.939
 2.97244804  1.425   1.00    1.00169907   1.00  3.509   1.65    0.87
-1.0         0.26395017      0.44431129   -0.2          1.      0 
+1.0         0.26395017      0.44431129   -0.2          1.      0
 'Na'        'bcc'   8.      11           22.9898
 3.64280541  2.313   1.00    1.00173951   1.00  4.291   1.13    0.9
 1.0         3.55398839      0.68807569   -0.2          1.      0
@@ -138,10 +138,10 @@
 1.0         15.             2.09         -6.00         2.5     1
 'C'         'dia'   4.      6            12.0111
 4.38        4.50    4.00    3.50         4.80  3.567   7.37    1.00
-1.0         10.5            1.54         -8.75         3.2     1 
+1.0         10.5            1.54         -8.75         3.2     1
 'C'         'dia'   4.      6            12.0111
-4.38        3.30    2.80    1.50         3.20  3.567   7.37    1.00 
-1.0         10.3            1.54         -8.80         2.5     1 
+4.38        3.30    2.80    1.50         3.20  3.567   7.37    1.00
+1.0         10.3            1.54         -8.80         2.5     1
 'C'         'dia'   4.      6            12.0111
 4.38        4.60    3.45    4.00         4.20  3.567   7.37    1.061
 1.0         15.0            1.74         -8.00         2.5     1
@@ -170,9 +170,13 @@
 2.96        2.96    3.0     2.0          3.0   0.74    2.235   36.4
 1.0         0.2             6.0         0.0           22.8     0
 'Vac'       'fcc'   12.     1            1.
-0           0       0.0     0            0.0   1E+08   0       1  
+0           0       0.0     0            0.0   1E+08   0       1
 0           0               0             0             1.     0
 'zz'        'zzz'   99.     1            1.
 0           0       0.0     0            0.0    0.     0.     0.
 0           0               0             0             1.     0
-                                 
+
+# Henan Zhou et al 2021 Modelling Simul. Mater. Sci. Eng. 29 065008
+'Bi'        'sc'     6       83           208.98
+6.55         6.17    2.7     4.8          2.6    3.27   2.16    1.14
+1            1.1             2.3          2.2            1     -5
diff --git a/src/MEAM/meam.h b/src/MEAM/meam.h
index 8a2f43e354..e7b5ace396 100644
--- a/src/MEAM/meam.h
+++ b/src/MEAM/meam.h
@@ -22,7 +22,7 @@
 namespace LAMMPS_NS {
 class Memory;
 
-typedef enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, TRI } lattice_t;
+typedef enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, TRI, SIO2, BQZ, SC } lattice_t;
 
 class MEAM {
  public:
@@ -263,6 +263,7 @@ class MEAM {
     else if (str == "lin") lat = LIN;
     else if (str == "zig") lat = ZIG;
     else if (str == "tri") lat = TRI;
+    else if (str == "sc") lat = SC;
     else {
       if (single)
         return false;
@@ -275,6 +276,8 @@ class MEAM {
       else if (str == "lin") lat =LIN;
       else if (str == "zig") lat = ZIG;
       else if (str == "tri") lat = TRI;
+      else if (str == "sio2") lat = SIO2;
+      else if (str == "bqz") lat = BQZ;
       else return false;
     }
     return true;
diff --git a/src/MEAM/meam_funcs.cpp b/src/MEAM/meam_funcs.cpp
index d7fb514591..2b0c133347 100644
--- a/src/MEAM/meam_funcs.cpp
+++ b/src/MEAM/meam_funcs.cpp
@@ -208,6 +208,7 @@ MEAM::get_shpfcn(const lattice_t latt, const double sthe, const double cthe, dou
     case BCC:
     case B1:
     case B2:
+    case SC:
       s[0] = 0.0;
       s[1] = 0.0;
       s[2] = 0.0;
@@ -224,6 +225,11 @@ MEAM::get_shpfcn(const lattice_t latt, const double sthe, const double cthe, dou
       s[1] = 0.0;
       s[2] = 32.0 / 9.0;
       break;
+    case BQZ:
+      s[0] = 0.21;
+      s[1] = 2.27;
+      s[2] = 0.567-0.21*0.6;
+      break;
     case DIM:
       s[0] = 1.0;
       s[1] = 2.0 / 3.0;
@@ -263,10 +269,13 @@ MEAM::get_Zij(const lattice_t latt)
       return 12;
     case DIA:
     case DIA3:
+    case BQZ: // Si part has diamond structure
+    case CH4: // C part has diamond structure
       return 4;
     case DIM:
       return 1;
     case B1:
+                case SC:
       return 6;
     case C11:
       return 10;
@@ -274,8 +283,6 @@ MEAM::get_Zij(const lattice_t latt)
       return 12;
     case B2:
       return 8;
-    case CH4: // DYNAMO currently implemented this way while it needs two Z values, 4 and 1
-      return 4;
     case LIN:
     case ZIG:
     case TRI:
@@ -320,6 +327,7 @@ MEAM::get_Zij2(const lattice_t latt, const double cmin, const double cmax,
     break;
 
   case B1:
+  case SC:
     Zij2 = 12;
     a = sqrt(2.0);
     numscr = 2;
diff --git a/src/MEAM/meam_setup_done.cpp b/src/MEAM/meam_setup_done.cpp
index 1d7598d2c0..e2853c3715 100644
--- a/src/MEAM/meam_setup_done.cpp
+++ b/src/MEAM/meam_setup_done.cpp
@@ -484,8 +484,11 @@ double MEAM::phi_meam(double r, int a, int b)
   } else if (this->lattce_meam[a][b] == CH4) {
     phi_m = (5 * Eu - F1 - 4*F2)/4;
 
-  } else if (this->lattce_meam[a][b] == ZIG) {
-      if (a==b) {
+
+  } else if (this->lattce_meam[a][b] == SIO2 || this->lattce_meam[a][b] == BQZ) {
+    phi_m = (3 * Eu - F1 - 2*F2)/4;
+  } else if (this->lattce_meam[a][b] == ZIG){
+      if (a==b){
         phi_m = (2 * Eu - F1 - F2) / Z12;
       } else{
         Z1 = get_Zij(this->lattce_meam[a][b]);
@@ -615,6 +618,9 @@ void MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av
     case LIN:
     case ZIG:
     case TRI:
+    case BQZ:
+    case SIO2:
+    case SC:
       //     all neighbors are of the opposite type
       *t11av = t12;
       *t21av = t22;
@@ -698,6 +704,7 @@ void MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, dou
       *rho02 = 8.0 * rhoa01;
       break;
     case B1:
+    case SC:
       *rho01 = 6.0 * rhoa02;
       *rho02 = 6.0 * rhoa01;
       break;
@@ -764,6 +771,34 @@ void MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, dou
       *rho21 = s[1] * rhoa22 * rhoa22;
       *rho31 = s[2] * rhoa32 * rhoa32;
       break;
+    case SIO2:
+      *rho01 = 4.0 * rhoa02; //in assumption that 'a' represent carbon
+      *rho02 = rhoa01;  //in assumption that 'b' represent hydrogen
+
+      get_shpfcn(BQZ, 0, 0, s); //O
+      *rho12 = s[0] * rhoa11 * rhoa11;
+      *rho22 = s[1] * rhoa21 * rhoa21;
+      *rho32 = s[2] * rhoa31 * rhoa31;
+
+      get_shpfcn(DIA, 0, 0, s); //Si
+      *rho11 = s[0] * rhoa12 * rhoa12;
+      *rho21 = s[1] * rhoa22 * rhoa22;
+      *rho31 = s[2] * rhoa32 * rhoa32;
+      break;
+    case BQZ:
+      *rho01 = rhoa02*Zij; //in assumption that 'a' represent silicon
+      *rho02 = 2.0 * rhoa01;    //in assumption that 'b' represent Oxygen
+
+      get_shpfcn(BQZ, 0, 0, s); //O
+      *rho12 = s[0] * rhoa11 * rhoa11;
+      *rho22 = s[1] * rhoa21 * rhoa21;
+      *rho32 = s[2] * rhoa31 * rhoa31;
+
+      get_shpfcn(DIA, 0, 0, s); //Si
+      *rho11 = s[0] * rhoa12 * rhoa12;
+      *rho21 = s[1] * rhoa22 * rhoa22;
+      *rho31 = s[2] * rhoa32 * rhoa32;
+      break;
     case LIN:
       *rho01 = rhoa02*Zij;
       *rho02 = rhoa01*Zij;
diff --git a/src/MEAM/meam_setup_global.cpp b/src/MEAM/meam_setup_global.cpp
index a474e579c2..3467053f2d 100644
--- a/src/MEAM/meam_setup_global.cpp
+++ b/src/MEAM/meam_setup_global.cpp
@@ -76,6 +76,9 @@ MEAM::meam_setup_global(int nelt, lattice_t* lat, int* ielement, double* /*atwt*
       case LIN:
       case ZIG:
       case TRI:
+      case SIO2:
+      case BQZ:
+      case SC:
         this->re_meam[i][i] = tmplat[i];
         break;
       case DIA:
diff --git a/unittest/force-styles/tests/atomic-pair-meam_sc.yaml b/unittest/force-styles/tests/atomic-pair-meam_sc.yaml
new file mode 100644
index 0000000000..01e03e1715
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-meam_sc.yaml
@@ -0,0 +1,94 @@
+---
+lammps_version: 3 Aug 2022
+tags: slow
+date_generated: Thu Aug 18 22:46:30 2022
+epsilon: 7.5e-12
+skip_tests:
+prerequisites: ! |
+  pair meam
+pre_commands: ! |
+  variable newton_pair delete
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
+post_commands: ! ""
+input_file: in.metal
+pair_style: meam
+pair_coeff: ! |
+  * * library.meam Bi Bi.meam Bi Bi
+extract: ! |
+  scale 2
+natoms: 32
+init_vdwl: 810.6875591381643
+init_coul: 0
+init_stress: ! |2-
+   2.2373720951190189e+03  2.2552251630222790e+03  2.3130250740937076e+03  1.0298861126385052e+01 -3.0959802811521209e-01 -4.4966272603561448e+00
+init_forces: ! |2
+    1  3.6186981077736471e+00  1.4457426499631463e+01  4.0869550817371998e+00
+    2 -7.8959501765835434e+00 -5.0841514369770655e+00  9.9472353407121705e+00
+    3 -3.5866073558920100e+00  2.5681737081945702e+01 -8.1990628448891432e+00
+    4  7.0325929113314309e+00  1.0618894540861428e+00 -8.6783086038844548e+00
+    5  6.2368048928849085e-01  2.0203779236796329e+01  6.0833813324453772e+00
+    6  9.7436460065298398e+00  8.6366582246780865e+00  2.8718589267289714e+00
+    7 -7.0085498335670344e+00  1.3477352374686518e+01  1.7496148852113169e+00
+    8 -1.0874862037810328e+01 -4.7726950770982608e+00  1.9342992764484741e+00
+    9  2.7302978365802417e+00 -1.3498755896408721e+01 -1.0707797851566170e+00
+   10 -3.2284218518909960e+00 -1.5392313748373022e+01 -2.0516067520854204e+01
+   11 -5.8083413141990121e+00 -1.2011361227800181e+01  6.8679789205332185e+00
+   12 -9.1097021854272953e-01 -1.0365495582013704e+01 -2.9047709777343158e+00
+   13 -5.2964027761604449e+00 -3.9535784203935254e-01 -5.8800093614994040e+00
+   14  6.8530255413564385e+00 -8.3418000469891531e+00  8.2512756104169753e+00
+   15 -2.6430324469428323e-01 -1.3386898559179386e-01 -8.5097575617325631e+00
+   16  1.6315328987254922e+01 -1.6861629070265010e+01  4.3940688824846958e+00
+   17  1.5473187688467007e+00  1.5633282482227601e+01 -3.5045965497763554e-01
+   18 -1.8069970117822976e+01  1.6948697887830597e+00 -1.0832718137178228e+01
+   19 -1.8988912886859140e+01 -4.1326613525538356e+00  6.5575709180405815e+00
+   20  2.1958667092291435e+00  1.7440694108861325e+00 -3.3615233138226142e+00
+   21  2.0254141242811283e+01  3.7054793168227764e+00 -2.6027337528857952e+00
+   22  3.7131259712731630e+00 -1.1019382309241101e+01 -1.5140244438278954e+00
+   23  4.9299817734079809e+00  2.0996825821158847e+01 -1.0899149323974830e+01
+   24  1.4938693535376931e+01  1.4768426110927008e+01  1.1114079838781345e+01
+   25  8.4751316273402892e+00 -2.4785344546802559e+00 -5.4761688460069795e+00
+   26 -5.1915774001834709e+00 -1.4090258074067942e+01  1.9725061497593032e+01
+   27  5.5213767438823149e+00 -1.0229307140078081e+00 -9.8798004436074471e-01
+   28  8.2542104157064315e+00  7.6380027493752340e+00  1.1416087194000912e+01
+   29  4.2599931270611835e-01  9.3050468179444401e+00 -2.2959396987345579e+00
+   30 -6.1189520595741955e+00 -4.8820704278828924e+00 -1.0772773848231051e+01
+   31 -2.7038274862136209e+00 -2.1974571717228105e+01  1.3583140253258236e+01
+   32 -2.1225467220701564e+01 -1.2547007406731115e+01 -3.7303802386414620e+00
+run_vdwl: 810.6381034259107
+run_coul: 0
+run_stress: ! |2-
+   2.2372807078753913e+03  2.2552056132823668e+03  2.3129262090334296e+03  1.0280134583950311e+01 -3.0789288838870754e-01 -4.5059180192858292e+00
+run_forces: ! |2
+    1  3.5896226628601262e+00  1.4444704108400501e+01  4.0807245902518741e+00
+    2 -7.8982279749582887e+00 -5.0774976914574994e+00  9.9482681046529287e+00
+    3 -3.5847373685197255e+00  2.5645547507618275e+01 -8.2036265083596671e+00
+    4  7.0474709432549076e+00  1.0695857543518379e+00 -8.6657262453391262e+00
+    5  6.2813637097626618e-01  2.0172921944689243e+01  6.0896535677275807e+00
+    6  9.7431349374538421e+00  8.6240609264871324e+00  2.8563589123715185e+00
+    7 -7.0106179689949943e+00  1.3488540426517925e+01  1.7279828914420019e+00
+    8 -1.0893420754294551e+01 -4.7772779507080205e+00  1.9327455086544356e+00
+    9  2.7463840685731569e+00 -1.3507877906920811e+01 -1.0863001001124069e+00
+   10 -3.2064627060336264e+00 -1.5379478967162836e+01 -2.0486775818963029e+01
+   11 -5.8042425837608747e+00 -1.2012196526424715e+01  6.8642128789178543e+00
+   12 -8.9006387675089371e-01 -1.0360017412408315e+01 -2.9078143694703442e+00
+   13 -5.3062973110403711e+00 -3.9413950980972073e-01 -5.8723953275933969e+00
+   14  6.8576163033528825e+00 -8.3035896208378670e+00  8.2291125919061194e+00
+   15 -2.5379874015400095e-01 -1.3646990415012664e-01 -8.4918745580784822e+00
+   16  1.6268870250837693e+01 -1.6835206610738169e+01  4.3789350549973136e+00
+   17  1.5640253944517646e+00  1.5622829610020977e+01 -3.4430955634523031e-01
+   18 -1.8062735851756450e+01  1.6963652076056486e+00 -1.0836441126876625e+01
+   19 -1.8976592950654187e+01 -4.1389843559776009e+00  6.5388361319026069e+00
+   20  2.1872837568023513e+00  1.7463608324092466e+00 -3.3633206724745852e+00
+   21  2.0233545343253518e+01  3.6804087839849515e+00 -2.5920119249947557e+00
+   22  3.7211151335305148e+00 -1.1010551469382012e+01 -1.4967498565983732e+00
+   23  4.9451531289793014e+00  2.0993763917277033e+01 -1.0864034749485725e+01
+   24  1.4936807928066536e+01  1.4764133806534630e+01  1.1111203243073623e+01
+   25  8.4769385892162745e+00 -2.4710568685942356e+00 -5.4736987950670084e+00
+   26 -5.1806692170561455e+00 -1.4071291022851712e+01  1.9720905969330538e+01
+   27  5.5262462748137553e+00 -1.0137264289189341e+00 -1.0052105076265754e+00
+   28  8.2482798503378874e+00  7.6415262390096244e+00  1.1413251089884589e+01
+   29  4.0487333951990917e-01  9.3110943765407708e+00 -2.2772854058596121e+00
+   30 -6.1179758286328525e+00 -4.8851797187273069e+00 -1.0757108876466846e+01
+   31 -2.7137840132519599e+00 -2.1975986952837722e+01  1.3568523152324936e+01
+   32 -2.1225877130421786e+01 -1.2551314523540150e+01 -3.7360292877260788e+00
+...

From 9b039ce00cb6741a1dee27f225a67b85e14efb75 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 18 Aug 2022 23:05:11 -0400
Subject: [PATCH 294/443] port MEAM changes for sc lattice to KOKKOS

---
 src/KOKKOS/meam_funcs_kokkos.h | 13 +++++++++++--
 src/MEAM/meam_funcs.cpp        |  2 +-
 2 files changed, 12 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/meam_funcs_kokkos.h b/src/KOKKOS/meam_funcs_kokkos.h
index a20f0c9182..0b95f4850a 100644
--- a/src/KOKKOS/meam_funcs_kokkos.h
+++ b/src/KOKKOS/meam_funcs_kokkos.h
@@ -17,7 +17,9 @@
 ------------------------------------------------------------------------- */
 
 #include "math_special_kokkos.h"
+
 #include <cmath>
+
 #include "meam_kokkos.h"
 using namespace MathSpecialKokkos;
 
@@ -210,6 +212,7 @@ void MEAMKokkos<DeviceType>::get_shpfcn(const lattice_t latt, const double sthe,
     case BCC:
     case B1:
     case B2:
+    case SC:
       s[0] = 0.0;
       s[1] = 0.0;
       s[2] = 0.0;
@@ -226,6 +229,11 @@ void MEAMKokkos<DeviceType>::get_shpfcn(const lattice_t latt, const double sthe,
       s[1] = 0.0;
       s[2] = 32.0 / 9.0;
       break;
+    case BQZ:
+      s[0] = 0.21;
+      s[1] = 2.27;
+      s[2] = 0.567-0.21*0.6;
+      break;
     case DIM:
       s[0] = 1.0;
       s[1] = 2.0 / 3.0;
@@ -266,10 +274,13 @@ int MEAMKokkos<DeviceType>::get_Zij(const lattice_t latt) const
       return 12;
     case DIA:
     case DIA3:
+    case BQZ: // Si part has diamond structure
+    case CH4: // C part has diamond structure
       return 4;
     case DIM:
       return 1;
     case B1:
+    case SC:
       return 6;
     case C11:
       return 10;
@@ -277,8 +288,6 @@ int MEAMKokkos<DeviceType>::get_Zij(const lattice_t latt) const
       return 12;
     case B2:
       return 8;
-    case CH4: // DYNAMO currently implemented this way while it needs two Z values, 4 and 1
-      return 4;
     case LIN:
     case ZIG:
     case TRI:
diff --git a/src/MEAM/meam_funcs.cpp b/src/MEAM/meam_funcs.cpp
index 2b0c133347..9533834e57 100644
--- a/src/MEAM/meam_funcs.cpp
+++ b/src/MEAM/meam_funcs.cpp
@@ -275,7 +275,7 @@ MEAM::get_Zij(const lattice_t latt)
     case DIM:
       return 1;
     case B1:
-                case SC:
+    case SC:
       return 6;
     case C11:
       return 10;

From d32b303a82f38877a78b2808370d81233a1b6466 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Fri, 19 Aug 2022 00:25:06 -0500
Subject: [PATCH 295/443] Finished edits on computes (whew!); builds with no
 errors or warnings

---
 doc/src/compute.rst                 |  60 ++++++------
 doc/src/compute_chunk_atom.rst      |   3 +-
 doc/src/compute_displace_atom.rst   |   7 +-
 doc/src/compute_entropy_atom.rst    |   2 +-
 doc/src/compute_rigid_local.rst     |   3 +-
 doc/src/compute_saed.rst            |  13 +--
 doc/src/compute_temp_cs.rst         |  72 ++++++++------
 doc/src/compute_temp_deform.rst     |  79 ++++++++-------
 doc/src/compute_temp_deform_eff.rst |  22 +++--
 doc/src/compute_temp_drude.rst      |  35 ++++---
 doc/src/compute_temp_eff.rst        |  47 +++++----
 doc/src/compute_temp_partial.rst    |  50 ++++++----
 doc/src/compute_temp_profile.rst    | 143 +++++++++++++++-------------
 doc/src/compute_temp_ramp.rst       |  65 +++++++------
 doc/src/compute_temp_region.rst     |  69 ++++++++------
 doc/src/compute_temp_region_eff.rst |  27 +++---
 doc/src/compute_temp_rotate.rst     |  60 +++++++-----
 doc/src/compute_temp_sphere.rst     |  43 +++++----
 doc/src/compute_temp_uef.rst        |   7 +-
 doc/src/compute_ti.rst              |  79 ++++++++-------
 doc/src/compute_torque_chunk.rst    |  28 +++---
 doc/src/compute_vacf.rst            |  23 ++---
 doc/src/compute_vcm_chunk.rst       |  34 +++----
 doc/src/compute_viscosity_cos.rst   |  97 ++++++++++---------
 doc/src/compute_voronoi_atom.rst    |  42 ++++----
 doc/src/compute_xrd.rst             |  65 ++++++-------
 26 files changed, 654 insertions(+), 521 deletions(-)

diff --git a/doc/src/compute.rst b/doc/src/compute.rst
index 01f91835ec..7d1e423e93 100644
--- a/doc/src/compute.rst
+++ b/doc/src/compute.rst
@@ -33,8 +33,8 @@ they are calculated from information about atoms on the current
 timestep or iteration, though a compute may internally store some
 information about a previous state of the system.  Defining a compute
 does not perform a computation.  Instead computes are invoked by other
-LAMMPS commands as needed, e.g. to calculate a temperature needed for
-a thermostat fix or to generate thermodynamic or dump file output.
+LAMMPS commands as needed (e.g., to calculate a temperature needed for
+a thermostat fix or to generate thermodynamic or dump file output).
 See the :doc:`Howto output <Howto_output>` page for a summary of
 various LAMMPS output options, many of which involve computes.
 
@@ -45,15 +45,15 @@ underscores.
 
 Computes calculate one of three styles of quantities: global,
 per-atom, or local.  A global quantity is one or more system-wide
-values, e.g. the temperature of the system.  A per-atom quantity is
-one or more values per atom, e.g. the kinetic energy of each atom.
+values (e.g., the temperature of the system).  A per-atom quantity is
+one or more values per atom (e.g., the kinetic energy of each atom).
 Per-atom values are set to 0.0 for atoms not in the specified compute
 group.  Local quantities are calculated by each processor based on the
-atoms it owns, but there may be zero or more per atom, e.g. a list of
-bond distances.  Computes that produce per-atom quantities have the
-word "atom" in their style, e.g. *ke/atom*\ .  Computes that produce
-local quantities have the word "local" in their style,
-e.g. *bond/local*\ .  Styles with neither "atom" or "local" in their
+atoms it owns, but there may be zero or more per atom (e.g., a list of
+bond distances).  Computes that produce per-atom quantities have the
+word "atom" in their style (e.g., *ke/atom*\ ).  Computes that produce
+local quantities have the word "local" in their style
+(e.g., *bond/local*\ ).  Styles with neither "atom" or "local" in their
 style produce global quantities.
 
 Note that a single compute can produce either global or per-atom or
@@ -64,8 +64,8 @@ compute page will explain.
 Global, per-atom, and local quantities each come in three kinds: a
 single scalar value, a vector of values, or a 2d array of values.  The
 doc page for each compute describes the style and kind of values it
-produces, e.g. a per-atom vector.  Some computes produce more than one
-kind of a single style, e.g. a global scalar and a global vector.
+produces (e.g., a per-atom vector).  Some computes produce more than one
+kind of a single style (e.g., a global scalar and a global vector).
 
 When a compute quantity is accessed, as in many of the output commands
 discussed below, it can be referenced via the following bracket
@@ -80,14 +80,14 @@ notation, where ID is the ID of the compute:
 +-------------+--------------------------------------------+
 
 In other words, using one bracket reduces the dimension of the
-quantity once (vector -> scalar, array -> vector).  Using two brackets
-reduces the dimension twice (array -> scalar).  Thus a command that
-uses scalar compute values as input can also process elements of a
+quantity once (vector :math:`\to` scalar, array :math:`\to` vector).  Using two
+brackets reduces the dimension twice (array :math:`\to` scalar).  Thus a
+command that uses scalar compute values as input can also process elements of a
 vector or array.
 
 Note that commands and :doc:`variables <variable>` which use compute
-quantities typically do not allow for all kinds, e.g. a command may
-require a vector of values, not a scalar.  This means there is no
+quantities typically do not allow for all kinds (e.g., a command may
+require a vector of values, not a scalar).  This means there is no
 ambiguity about referring to a compute quantity as c_ID even if it
 produces, for example, both a scalar and vector.  The doc pages for
 various commands explain the details.
@@ -111,14 +111,14 @@ ways:
 
 The results of computes that calculate global quantities can be either
 "intensive" or "extensive" values.  Intensive means the value is
-independent of the number of atoms in the simulation,
-e.g. temperature.  Extensive means the value scales with the number of
-atoms in the simulation, e.g. total rotational kinetic energy.
+independent of the number of atoms in the simulation
+(e.g., temperature).  Extensive means the value scales with the number of
+atoms in the simulation (e.g., total rotational kinetic energy).
 :doc:`Thermodynamic output <thermo_style>` will normalize extensive
 values by the number of atoms in the system, depending on the
 "thermo_modify norm" setting.  It will not normalize intensive values.
-If a compute value is accessed in another way, e.g. by a
-:doc:`variable <variable>`, you may want to know whether it is an
+If a compute value is accessed in another way (e.g., by a
+:doc:`variable <variable>`), you may want to know whether it is an
 intensive or extensive value.  See the page for individual
 computes for further info.
 
@@ -187,8 +187,8 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`cluster/atom <compute_cluster_atom>` - cluster ID for each atom
 * :doc:`cna/atom <compute_cna_atom>` - common neighbor analysis (CNA) for each atom
 * :doc:`cnp/atom <compute_cnp_atom>` - common neighborhood parameter (CNP) for each atom
-* :doc:`com <compute_com>` - center-of-mass of group of atoms
-* :doc:`com/chunk <compute_com_chunk>` - center-of-mass for each chunk
+* :doc:`com <compute_com>` - center of mass of group of atoms
+* :doc:`com/chunk <compute_com_chunk>` - center of mass for each chunk
 * :doc:`contact/atom <compute_contact_atom>` - contact count for each spherical particle
 * :doc:`coord/atom <compute_coord_atom>` - coordination number for each atom
 * :doc:`damage/atom <compute_damage_atom>` - Peridynamic damage for each atom
@@ -232,7 +232,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`ke/atom/eff <compute_ke_atom_eff>` - per-atom translational and radial kinetic energy in the electron force field model
 * :doc:`ke/eff <compute_ke_eff>` - kinetic energy of a group of nuclei and electrons in the electron force field model
 * :doc:`ke/rigid <compute_ke_rigid>` - translational kinetic energy of rigid bodies
-* :doc:`mliap <compute_mliap>` - gradients of energy and forces w.r.t. model parameters and related quantities for training machine learning interatomic potentials
+* :doc:`mliap <compute_mliap>` - gradients of energy and forces with respect to model parameters and related quantities for training machine learning interatomic potentials
 * :doc:`momentum <compute_momentum>` - translational momentum
 * :doc:`msd <compute_msd>` - mean-squared displacement of group of atoms
 * :doc:`msd/chunk <compute_msd_chunk>` - mean-squared displacement for each chunk
@@ -254,7 +254,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`property/chunk <compute_property_chunk>` - extract various per-chunk attributes
 * :doc:`property/local <compute_property_local>` - convert local attributes to localvectors/arrays
 * :doc:`ptm/atom <compute_ptm_atom>` - determines the local lattice structure based on the Polyhedral Template Matching method
-* :doc:`rdf <compute_rdf>` - radial distribution function g(r) histogram of group of atoms
+* :doc:`rdf <compute_rdf>` - radial distribution function :math:`g(r)` histogram of group of atoms
 * :doc:`reduce <compute_reduce>` - combine per-atom quantities into a single global value
 * :doc:`reduce/chunk <compute_reduce_chunk>` - reduce per-atom quantities within each chunk
 * :doc:`reduce/region <compute_reduce>` - same as compute reduce, within a region
@@ -282,7 +282,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`smd/ulsph/strain/rate <compute_smd_ulsph_strain_rate>` - logarithmic strain rate for Smooth Mach Dynamics
 * :doc:`smd/ulsph/stress <compute_smd_ulsph_stress>` - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics
 * :doc:`smd/vol <compute_smd_vol>` - per-particle volumes and their sum in Smooth Mach Dynamics
-* :doc:`snap <compute_sna_atom>` - gradients of SNAP energy and forces w.r.t. linear coefficients and related quantities for fitting SNAP potentials
+* :doc:`snap <compute_sna_atom>` - gradients of SNAP energy and forces with respect to linear coefficients and related quantities for fitting SNAP potentials
 * :doc:`sna/atom <compute_sna_atom>` - bispectrum components for each atom
 * :doc:`sna/grid <compute_sna_atom>` - global array of bispectrum components on a regular grid
 * :doc:`sna/grid/local <compute_sna_atom>` - local array of bispectrum components on a regular grid
@@ -308,7 +308,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`temp/cs <compute_temp_cs>` - temperature based on the center-of-mass velocity of atom pairs that are bonded to each other
 * :doc:`temp/deform <compute_temp_deform>` - temperature excluding box deformation velocity
 * :doc:`temp/deform/eff <compute_temp_deform_eff>` - temperature excluding box deformation velocity in the electron force field model
-* :doc:`temp/drude <compute_temp_drude>` - temperature of Core-Drude pairs
+* :doc:`temp/drude <compute_temp_drude>` - temperature of Core--Drude pairs
 * :doc:`temp/eff <compute_temp_eff>` - temperature of a group of nuclei and electrons in the electron force field model
 * :doc:`temp/partial <compute_temp_partial>` - temperature excluding one or more dimensions of velocity
 * :doc:`temp/profile <compute_temp_profile>` - temperature excluding a binned velocity profile
@@ -324,7 +324,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`vcm/chunk <compute_vcm_chunk>` - velocity of center-of-mass for each chunk
 * :doc:`viscosity/cos <compute_viscosity_cos>` - velocity profile under cosine-shaped acceleration
 * :doc:`voronoi/atom <compute_voronoi_atom>` - Voronoi volume and neighbors for each atom
-* :doc:`xrd <compute_xrd>` - x-ray diffraction intensity on a mesh of reciprocal lattice nodes
+* :doc:`xrd <compute_xrd>` - X-ray diffraction intensity on a mesh of reciprocal lattice nodes
 
 Restrictions
 """"""""""""
@@ -333,7 +333,9 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`uncompute <uncompute>`, :doc:`compute_modify <compute_modify>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/time <fix_ave_time>`, :doc:`fix ave/histo <fix_ave_histo>`
+:doc:`uncompute <uncompute>`, :doc:`compute_modify <compute_modify>`,
+:doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/time <fix_ave_time>`,
+:doc:`fix ave/histo <fix_ave_histo>`
 
 Default
 """""""
diff --git a/doc/src/compute_chunk_atom.rst b/doc/src/compute_chunk_atom.rst
index cdb8b097c0..d151692771 100644
--- a/doc/src/compute_chunk_atom.rst
+++ b/doc/src/compute_chunk_atom.rst
@@ -602,7 +602,8 @@ be used.  For non-orthogonal (triclinic) simulation boxes, only the
 *reduced* option may be used.
 
 A *box* value selects standard distance units as defined by the
-:doc:`units <units>` command (e.g., Angstroms for units = *real* or *metal*).
+:doc:`units <units>` command (e.g., :math:`\mathrm{\mathring A}`
+for units = *real* or *metal*).
 A *lattice* value means the distance units are in lattice spacings.
 The :doc:`lattice <lattice>` command must have been previously used to
 define the lattice spacing.  A *reduced* value means normalized
diff --git a/doc/src/compute_displace_atom.rst b/doc/src/compute_displace_atom.rst
index 1a99fd8e45..fc063cea50 100644
--- a/doc/src/compute_displace_atom.rst
+++ b/doc/src/compute_displace_atom.rst
@@ -95,11 +95,12 @@ something like the following commands:
                    refresh c_dsp delay 100
 
 The :doc:`dump_modify thresh <dump_modify>` command will only output
-atoms that have displaced more than 0.6 Angstroms on each snapshot
-(assuming metal units).  The dump_modify *refresh* option triggers a
+atoms that have displaced more than :math:`0.6~\mathrm{\mathring A}` on each
+snapshot (assuming metal units).  The dump_modify *refresh* option triggers a
 call to this compute at the end of every dump.
 
-The *refresh* argument for this compute is the ID of an :doc:`atom-style variable <variable>` which calculates a Boolean value (0 or 1)
+The *refresh* argument for this compute is the ID of an
+:doc:`atom-style variable <variable>` which calculates a Boolean value (0 or 1)
 based on the same criterion used by dump_modify thresh.  This compute
 evaluates the atom-style variable.  For each atom that returns 1 (true),
 the original (reference) coordinates of the atom (stored by
diff --git a/doc/src/compute_entropy_atom.rst b/doc/src/compute_entropy_atom.rst
index b529bbf192..83892bcfcb 100644
--- a/doc/src/compute_entropy_atom.rst
+++ b/doc/src/compute_entropy_atom.rst
@@ -98,7 +98,7 @@ by the corresponding volume. This option can be useful when dealing with
 inhomogeneous systems such as those that have surfaces.
 
 Here are typical input parameters for fcc aluminum (lattice
-constant 4.05 Angstroms),
+constant :math:`4.05~\mathrm{\mathring A}}`),
 
 .. parsed-literal::
 
diff --git a/doc/src/compute_rigid_local.rst b/doc/src/compute_rigid_local.rst
index 6817f0ac1e..a7c549ca8b 100644
--- a/doc/src/compute_rigid_local.rst
+++ b/doc/src/compute_rigid_local.rst
@@ -108,7 +108,8 @@ The *mass* attribute is the total mass of the rigid body.
 
 There are two options for outputting the coordinates of the center of
 mass (COM) of the body.  The *x*, *y*, *z* attributes write the COM
-"unscaled", in the appropriate distance :doc:`units <units>` (Angstroms,
+"unscaled", in the appropriate distance :doc:`units <units>`
+(:math:`\mathrm{\mathring A}}`,
 sigma, etc).  Use *xu*, *yu*, *zu* if you want the COM "unwrapped" by
 the image flags for each body.  Unwrapped means that if the body
 COM has passed through a periodic boundary one or more times, the value
diff --git a/doc/src/compute_saed.rst b/doc/src/compute_saed.rst
index 6704d8f0d6..8e99ce9c02 100644
--- a/doc/src/compute_saed.rst
+++ b/doc/src/compute_saed.rst
@@ -86,19 +86,20 @@ will defined using the *c* values for the spacing along each reciprocal
 lattice axis. Note that manual mapping of the reciprocal space mesh is
 good for comparing diffraction results from  multiple simulations; however
 it can reduce the likelihood that Bragg reflections will be satisfied
-unless small spacing parameters <0.05 Angstrom\^(-1) are implemented.
-Meshes with manual spacing do not require a periodic boundary.
+unless small spacing parameters (:math:`<0.05~\mathrm{\mathring A}}^-1`)
+are implemented.  Meshes with manual spacing do not require a periodic
+boundary.
 
 The limits of the reciprocal lattice mesh are determined by the use of
 the *Kmax*, *Zone*, and *dR_Ewald* parameters.  The rectilinear mesh
 created about the origin of reciprocal space is terminated at the
 boundary of a sphere of radius *Kmax* centered at the origin.  If
-*Zone* parameters z1=z2=z3=0 are used, diffraction intensities are
+*Zone* parameters *z1* = *z2* = *z3* = 0 are used, diffraction intensities are
 computed throughout the entire spherical volume - note this can
 greatly increase the cost of computation.  Otherwise, *Zone*
-parameters will denote the z1=h, z2=k, and z3=l (in a global since)
-zone axis of an intersecting Ewald sphere.  Diffraction intensities
-will only be computed at the intersection of the reciprocal lattice
+parameters will denote the :math:`z1=h`, :math:`z2=k`, and :math:`z3=\ell`
+(in a global sense) zone axis of an intersecting Ewald sphere.  Diffraction
+intensities will only be computed at the intersection of the reciprocal lattice
 mesh and a *dR_Ewald* thick surface of the Ewald sphere.  See the
 example 3D intensity data and the intersection of a [010] zone axis
 in the below image.
diff --git a/doc/src/compute_temp_cs.rst b/doc/src/compute_temp_cs.rst
index 8a7fd0a3a5..1f821fc1e3 100644
--- a/doc/src/compute_temp_cs.rst
+++ b/doc/src/compute_temp_cs.rst
@@ -6,7 +6,7 @@ compute temp/cs command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/cs group1 group2
 
@@ -29,14 +29,15 @@ Description
 Define a computation that calculates the temperature of a system based
 on the center-of-mass velocity of atom pairs that are bonded to each
 other.  This compute is designed to be used with the adiabatic
-core/shell model of :ref:`(Mitchell and Finchham) <MitchellFinchham1>`.  See
-the :doc:`Howto coreshell <Howto_coreshell>` page for an overview of
+core/shell model of :ref:`(Mitchell and Finchham) <MitchellFinchham1>`.
+See the :doc:`Howto coreshell <Howto_coreshell>` page for an overview of
 the model as implemented in LAMMPS.  Specifically, this compute
 enables correct temperature calculation and thermostatting of
 core/shell pairs where it is desirable for the internal degrees of
 freedom of the core/shell pairs to not be influenced by a thermostat.
 A compute of this style can be used by any command that computes a
-temperature via :doc:`fix_modify <fix_modify>` e.g. :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+temperature via :doc:`fix_modify <fix_modify>`
+(e.g., :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`).
 
 Note that this compute does not require all ions to be polarized,
 hence defined as core/shell pairs.  One can mix core/shell pairs and
@@ -52,48 +53,56 @@ included in the treated system should not be included into either of
 these groups, they are taken into account by the *group-ID* (second
 argument) of the compute.
 
-The temperature is calculated by the formula KE = dim/2 N k T, where
-KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2),
-dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in the group, k = Boltzmann constant, and T = temperature.  Note that
+The temperature is calculated by the formula
+
+.. math::
+
+   \text{KE} = \frac{\text{dim}}{2} N k T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is the number of atoms in the group, :math:`k` is the Boltzmann
+constant, and :math:`T` is the absolute temperature.  Note that
 the velocity of each core or shell atom used in the KE calculation is
 the velocity of the center-of-mass (COM) of the core/shell pair the
 atom is part of.
 
-A kinetic energy tensor, stored as a 6-element vector, is also
-calculated by this compute for use in the computation of a pressure
-tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.  In contrast to the temperature, the velocity of
-each core or shell atom is taken individually.
+A kinetic energy tensor, stored as a six-element vector, is also calculated by
+this compute for use in the computation of a pressure tensor.  The formula for
+the components of the tensor is the same as the above formula, except that
+:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and so
+on. The six components of the vector are ordered :math:`xx`, :math:`yy`,
+:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. In contrast to the temperature,
+the velocity of each core or shell atom is taken individually.
 
 The change this fix makes to core/shell atom velocities is essentially
-computing the temperature after a "bias" has been removed from the
-velocity of the atoms.  This "bias" is the velocity of the atom
-relative to the COM velocity of the core/shell pair.  If this compute
-is used with a fix command that performs thermostatting then this bias
-will be subtracted from each atom, thermostatting of the remaining COM
-velocity will be performed, and the bias will be added back in.  This
-means the thermostatting will effectively be performed on the
-core/shell pairs, instead of on the individual core and shell atoms.
-Thermostatting fixes that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+computing the temperature after a "bias" has been removed from the velocity of
+the atoms.  This "bias" is the velocity of the atom relative to the
+center-of-mass velocity of the core/shell pair.  If this compute is used with a
+fix command that performs thermostatting then this bias will be subtracted from
+each atom, thermostatting of the remaining center-of-mass velocity will be
+performed, and the bias will be added back in.  This means the thermostatting
+will effectively be performed on the core/shell pairs, instead of on the
+individual core and shell atoms.  Thermostatting fixes that work in this way
+include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.
 
 The internal energy of core/shell pairs can be calculated by the
-:doc:`compute temp/chunk <compute_temp_chunk>` command, if chunks are
-defined as core/shell pairs.  See the :doc:`Howto coreshell <Howto_coreshell>` page doc page for more discussion
-on how to do this.
+:doc:`compute temp/chunk <compute_temp_chunk>` command, if chunks are defined
+as core/shell pairs.  See the :doc:`Howto coreshell <Howto_coreshell>` doc
+page for more discussion on how to do this.
 
 Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
 vector values from a compute as input.
 
-The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
+The scalar value calculated by this compute is "intensive."  The
+vector values are "extensive."
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
@@ -108,7 +117,8 @@ be used which generate new molecules or atoms during a simulation.
 Related commands
 """"""""""""""""
 
-:doc:`compute temp <compute_temp>`, :doc:`compute temp/chunk <compute_temp_chunk>`
+:doc:`compute temp <compute_temp>`,
+:doc:`compute temp/chunk <compute_temp_chunk>`
 
 Default
 """""""
diff --git a/doc/src/compute_temp_deform.rst b/doc/src/compute_temp_deform.rst
index 6c61f7bc93..70e2f56fc5 100644
--- a/doc/src/compute_temp_deform.rst
+++ b/doc/src/compute_temp_deform.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *temp/deform/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/deform
 
@@ -34,17 +34,17 @@ induced by use of the :doc:`fix deform <fix_deform>` command.  A compute
 of this style is created by the :doc:`fix nvt/sllod <fix_nvt_sllod>`
 command to compute the thermal temperature of atoms for thermostatting
 purposes.  A compute of this style can also be used by any command
-that computes a temperature, e.g. :doc:`thermo_modify <thermo_modify>`,
-:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+that computes a temperature (e.g., :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`).
 
 The deformation fix changes the box size and/or shape over time, so
 each atom in the simulation box can be thought of as having a
-"streaming" velocity.  For example, if the box is being sheared in x,
-relative to y, then atoms at the bottom of the box (low y) have a
-small x velocity, while atoms at the top of the box (hi y) have a
-large x velocity.  This position-dependent streaming velocity is
+"streaming" velocity.  For example, if the box is being sheared in *x*,
+relative to *y*, then atoms at the bottom of the box (low *y*) have a
+small *x* velocity, while atoms at the top of the box (high *y*) have a
+large *x* velocity.  This position-dependent streaming velocity is
 subtracted from each atom's actual velocity to yield a thermal
-velocity which is used to compute the temperature.
+velocity, which is then used to compute the temperature.
 
 .. note::
 
@@ -52,7 +52,8 @@ velocity which is used to compute the temperature.
    atom coordinates or velocities to the changing simulation box.  When
    using this compute in conjunction with a deforming box, fix deform
    should NOT remap atom positions, but rather should let atoms respond
-   to the changing box by adjusting their own velocities (or let :doc:`fix deform <fix_deform>` remap the atom velocities, see it's remap
+   to the changing box by adjusting their own velocities (or let
+   :doc:`fix deform <fix_deform>` remap the atom velocities; see its remap
    option).  If fix deform does remap atom positions, then they appear to
    move with the box but their velocity is not changed, and thus they do
    NOT have the streaming velocity assumed by this compute.  LAMMPS will
@@ -60,18 +61,24 @@ velocity which is used to compute the temperature.
    consistent with this compute.
 
 After the streaming velocity has been subtracted from each atom, the
-temperature is calculated by the formula KE = dim/2 N k T, where KE =
-total kinetic energy of the group of atoms (sum of 1/2 m v\^2), dim = 2
-or 3 = dimensionality of the simulation, N = number of atoms in the
-group, k = Boltzmann constant, and T = temperature.  Note that v in
-the kinetic energy formula is the atom's thermal velocity.
+temperature is calculated by the formula
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+.. math::
+
+  \text{KE} = \frac{\text{dim}}{2} N k T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`, dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is the number of atoms in the group, :math:`k` is the Boltzmann
+constant, and :math:`T` is the temperature.  Note that :math:`v` in the kinetic energy formula is the atom's velocity.
+
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` for
+the :math:`xy` component, and so on. The six components of the vector are
+ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`,
+:math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -83,7 +90,10 @@ from the velocity of the atoms.  If this compute is used with a fix
 command that performs thermostatting then this bias will be subtracted
 from each atom, thermostatting of the remaining thermal velocity will
 be performed, and the bias will be added back in.  Thermostatting
-fixes that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+fixes that work in this way include :doc:`fix nvt <fix_nh>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.
 
 .. note::
 
@@ -91,14 +101,16 @@ fixes that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/resc
    the atoms are indeed moving with a stream velocity profile that
    matches the box deformation.  If not, then the compute will subtract
    off an incorrect stream velocity, yielding a bogus thermal
-   temperature.  You should NOT assume that your atoms are streaming at
+   temperature.  You should **not** assume that your atoms are streaming at
    the same rate the box is deforming.  Rather, you should monitor their
-   velocity profile, e.g. via the :doc:`fix ave/chunk <fix_ave_chunk>`
-   command.  And you can compare the results of this compute to :doc:`compute temp/profile <compute_temp_profile>`, which actually calculates the
-   stream profile before subtracting it.  If the two computes do not give
-   roughly the same temperature, then your atoms are not streaming
-   consistent with the box deformation.  See the :doc:`fix deform <fix_deform>` command for more details on ways to get atoms
-   to stream consistently with the box deformation.
+   velocity profiles (e.g., via the :doc:`fix ave/chunk <fix_ave_chunk>`
+   command).  You can also compare the results of this compute to
+   :doc:`compute temp/profile <compute_temp_profile>`, which actually
+   calculates the stream profile before subtracting it.  If the two computes do
+   not give roughly the same temperature, then your atoms are not streaming
+   consistent with the box deformation.  See the :doc:`fix deform <fix_deform>`
+   command for more details on ways to get atoms to stream consistently with
+   the box deformation.
 
 This compute subtracts out degrees-of-freedom due to fixes that
 constrain molecular motion, such as :doc:`fix shake <fix_shake>` and
@@ -115,16 +127,17 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive".  The
+The scalar value calculated by this compute is "intensive."  The
 vector values are "extensive".
 
-The scalar value will be in temperature :doc:`units <units>`.  The
-vector values will be in energy :doc:`units <units>`.
+The scalar value will be in temperature :doc:`units <units>`.
+The vector values will be in energy :doc:`units <units>`.
 
 Restrictions
 """"""""""""
@@ -133,7 +146,9 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute temp/ramp <compute_temp_ramp>`, :doc:`compute temp/profile <compute_temp_profile>`, :doc:`fix deform <fix_deform>`,
+:doc:`compute temp/ramp <compute_temp_ramp>`,
+:doc:`compute temp/profile <compute_temp_profile>`,
+:doc:`fix deform <fix_deform>`,
 :doc:`fix nvt/sllod <fix_nvt_sllod>`
 
 Default
diff --git a/doc/src/compute_temp_deform_eff.rst b/doc/src/compute_temp_deform_eff.rst
index b03aa00702..3dd1225299 100644
--- a/doc/src/compute_temp_deform_eff.rst
+++ b/doc/src/compute_temp_deform_eff.rst
@@ -6,7 +6,7 @@ compute temp/deform/eff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/deform/eff
 
@@ -29,11 +29,11 @@ model, after subtracting out a streaming velocity induced by the
 simulation box changing size and/or shape, for example in a
 non-equilibrium MD (NEMD) simulation.  The size/shape change is
 induced by use of the :doc:`fix deform <fix_deform>` command.  A
-compute of this style is created by the :doc:`fix nvt/sllod/eff <fix_nvt_sllod_eff>` command to compute the thermal
+compute of this style is created by the
+:doc:`fix nvt/sllod/eff <fix_nvt_sllod_eff>` command to compute the thermal
 temperature of atoms for thermostatting purposes.  A compute of this
-style can also be used by any command that computes a temperature,
-e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix npt/eff <fix_nh_eff>`,
-etc.
+style can also be used by any command that computes a temperature
+(e.g., :doc:`thermo_modify <thermo_modify>`, :doc:`fix npt/eff <fix_nh_eff>`).
 
 The calculation performed by this compute is exactly like that
 described by the :doc:`compute temp/deform <compute_temp_deform>`
@@ -47,13 +47,14 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
+The scalar value calculated by this compute is "intensive."  The
+vector values are "extensive."
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
@@ -62,7 +63,8 @@ Restrictions
 """"""""""""
 
 This compute is part of the EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.  See the
+:doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_temp_drude.rst b/doc/src/compute_temp_drude.rst
index c2a0479cae..8c50831941 100644
--- a/doc/src/compute_temp_drude.rst
+++ b/doc/src/compute_temp_drude.rst
@@ -6,7 +6,7 @@ compute temp/drude command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/drude
 
@@ -20,26 +20,28 @@ Examples
 
    compute TDRUDE all temp/drude
 
-Example input scripts available: examples/PACKAGES/drude
+Example input scripts available: :file:`examples/PACKAGES/drude`.
 
 Description
 """""""""""
 
-Define a computation that calculates the temperatures of core-Drude
-pairs. This compute is designed to be used with the :doc:`thermalized Drude oscillator model <Howto_drude>`.  Polarizable models in LAMMPS
-are described on the :doc:`Howto polarizable <Howto_polarizable>` doc
-page.
+Define a computation that calculates the temperatures of core--Drude
+pairs. This compute is designed to be used with the
+:doc:`thermalized Drude oscillator model <Howto_drude>`.
+Polarizable models in LAMMPS
+are described on the :doc:`Howto polarizable <Howto_polarizable>` doc page.
 
 Drude oscillators consist of a core particle and a Drude particle
 connected by a harmonic bond, and the relative motion of these Drude
 oscillators is usually maintained cold by a specific thermostat that
-acts on the relative motion of the core-Drude particle
+acts on the relative motion of the core--Drude particle
 pairs. Therefore, because LAMMPS considers Drude particles as normal
-atoms in its default temperature compute (:doc:`compute temp <compute_temp>` command), the reduced temperature of the
-core-Drude particle pairs is not calculated correctly.
+atoms in its default temperature compute (:doc:`compute temp <compute_temp>`
+command), the reduced temperature of the core--Drude particle pairs is not
+calculated correctly.
 
 By contrast, this compute calculates the temperature of the cores
-using center-of-mass velocities of the core-Drude pairs, and the
+using center-of-mass velocities of the core--Drude pairs, and the
 reduced temperature of the Drude particles using the relative
 velocities of the Drude particles with respect to their cores.
 Non-polarizable atoms are considered as cores.  Their velocities
@@ -49,7 +51,7 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6, which can be accessed by indices 1-6, whose components
+vector of length 6, which can be accessed by indices 1--6, whose components
 are
 
 1. temperature of the centers of mass (temperature units)
@@ -60,12 +62,13 @@ are
 6. kinetic energy of the dipoles (energy units)
 
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 Both the scalar value and the first two values of the vector
-calculated by this compute are "intensive".  The other 4 vector values
-are "extensive".
+calculated by this compute are "intensive."  The other four vector values
+are "extensive."
 
 Restrictions
 """"""""""""
@@ -77,7 +80,9 @@ assumed to be constant for the duration of the run unless the
 Related commands
 """"""""""""""""
 
-:doc:`fix drude <fix_drude>`, :doc:`fix langevin/drude <fix_langevin_drude>`, :doc:`fix drude/transform <fix_drude_transform>`, :doc:`pair_style thole <pair_thole>`, :doc:`compute temp <compute_temp>`
+:doc:`fix drude <fix_drude>`, :doc:`fix langevin/drude <fix_langevin_drude>`,
+:doc:`fix drude/transform <fix_drude_transform>`,
+:doc:`pair_style thole <pair_thole>`, :doc:`compute temp <compute_temp>`
 
 Default
 """""""
diff --git a/doc/src/compute_temp_eff.rst b/doc/src/compute_temp_eff.rst
index ba139dd547..08b72be29a 100644
--- a/doc/src/compute_temp_eff.rst
+++ b/doc/src/compute_temp_eff.rst
@@ -6,7 +6,7 @@ compute temp/eff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/eff
 
@@ -27,20 +27,27 @@ Description
 Define a computation that calculates the temperature of a group of
 nuclei and electrons in the :doc:`electron force field <pair_eff>`
 model.  A compute of this style can be used by commands that compute a
-temperature, e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix npt/eff <fix_nh_eff>`, etc.
+temperature (e.g., :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix npt/eff <fix_nh_eff>`).
 
-The temperature is calculated by the formula KE = dim/2 N k T, where
-KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2 for
-nuclei and sum of 1/2 (m v\^2 + 3/4 m s\^2) for electrons, where s
-includes the radial electron velocity contributions), dim = 2 or 3 =
-dimensionality of the simulation, N = number of atoms (only total
+The temperature is calculated by the formula
+
+.. math::
+
+   \text{KE} = \frac{\text{dim}}{2} N k T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2` for nuclei and sum of
+:math:`\frac12 (m v^2 + \frac34 m s^2`) for electrons, where :math:`s`
+includes the radial electron velocity contributions), dim = 2 or 3 is the
+dimensionality of the simulation, :math:`N` is the number of atoms (only total
 number of nuclei in the eFF (see the :doc:`pair_eff <pair_style>`
-command) in the group, k = Boltzmann constant, and T = temperature.
-This expression is summed over all nuclear and electronic degrees of
-freedom, essentially by setting the kinetic contribution to the heat
-capacity to 3/2k (where only nuclei contribute). This subtlety is
-valid for temperatures well below the Fermi temperature, which for
-densities two to five times the density of liquid H2 ranges from
+command) in the group, :math:`k` is the Boltzmann constant, and :math:`T` is
+the absolute temperature.  This expression is summed over all nuclear and
+electronic degrees of freedom, essentially by setting the kinetic contribution
+to the heat capacity to :math:`\frac32 k` (where only nuclei contribute). This
+subtlety is valid for temperatures well below the Fermi temperature, which for
+densities two to five times the density of liquid hydrogen ranges from
 86,000 to 170,000 K.
 
 .. note::
@@ -57,11 +64,11 @@ densities two to five times the density of liquid H2 ranges from
    thermo_style    custom step etotal pe ke temp press
    thermo_modify   temp effTemp
 
-A 6-component kinetic energy tensor is also calculated by this compute
+A six-component kinetic energy tensor is also calculated by this compute
 for use in the computation of a pressure tensor.  The formula for the
 components of the tensor is the same as the above formula, except that
-v\^2 is replaced by vx \* vy for the xy component, etc.  For the eFF,
-again, the radial electronic velocities are also considered.
+:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, etc.
+For the eFF, again, the radial electronic velocities are also considered.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -81,9 +88,9 @@ thermostatting.
 Output info
 """""""""""
 
-The scalar value calculated by this compute is "intensive", meaning it
+The scalar value calculated by this compute is "intensive," meaning it
 is independent of the number of atoms in the simulation.  The vector
-values are "extensive", meaning they scale with the number of atoms in
+values are "extensive," meaning they scale with the number of atoms in
 the simulation.
 
 Restrictions
@@ -95,7 +102,9 @@ LAMMPS was built with that package.  See the :doc:`Build package <Build_package>
 Related commands
 """"""""""""""""
 
-:doc:`compute temp/partial <compute_temp_partial>`, :doc:`compute temp/region <compute_temp_region>`, :doc:`compute pressure <compute_pressure>`
+:doc:`compute temp/partial <compute_temp_partial>`,
+:doc:`compute temp/region <compute_temp_region>`,
+:doc:`compute pressure <compute_pressure>`
 
 Default
 """""""
diff --git a/doc/src/compute_temp_partial.rst b/doc/src/compute_temp_partial.rst
index 471f3bcfd4..c71fe5ae4b 100644
--- a/doc/src/compute_temp_partial.rst
+++ b/doc/src/compute_temp_partial.rst
@@ -6,7 +6,7 @@ compute temp/partial command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/partial xflag yflag zflag
 
@@ -26,23 +26,31 @@ Description
 
 Define a computation that calculates the temperature of a group of
 atoms, after excluding one or more velocity components.  A compute of
-this style can be used by any command that computes a temperature,
-e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+this style can be used by any command that computes a temperature
+(e.g. :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`).
 
-The temperature is calculated by the formula KE = dim/2 N k T, where
-KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2),
-dim = dimensionality of the simulation, N = number of atoms in the
-group, k = Boltzmann constant, and T = temperature.  The calculation
-of KE excludes the x, y, or z dimensions if xflag, yflag, or zflag =
-0.  The dim parameter is adjusted to give the correct number of
+The temperature is calculated by the formula
+
+.. math::
+
+  \text{KE} = \frac{\text{dim}{2} N k T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is the number of atoms in the group, :math:`k` is the Boltzmann
+constant, and :math:`T` = temperature.  The calculation of KE excludes the
+:math:`x`, :math:`y`, or :math:`z` dimensions if *xflag*, *yflag*, or *zflag*
+is 0.  The dim parameter is adjusted to give the correct number of
 degrees of freedom.
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the calculation of a pressure
 tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` for
+the :math:`xy` component, and so on. The six components of the vector are
+ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`,
+:math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -54,7 +62,10 @@ velocity of the atoms.  If this compute is used with a fix command
 that performs thermostatting then this bias will be subtracted from
 each atom, thermostatting of the remaining thermal velocity will be
 performed, and the bias will be added back in.  Thermostatting fixes
-that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+that work in this way include :doc:`fix nvt <fix_nh>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.
 
 This compute subtracts out degrees-of-freedom due to fixes that
 constrain molecular motion, such as :doc:`fix shake <fix_shake>` and
@@ -77,13 +88,14 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+vector values from a compute as input.
+See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
+output options.
 
-The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
+The scalar value calculated by this compute is "intensive."  The
+vector values are "extensive."
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_temp_profile.rst b/doc/src/compute_temp_profile.rst
index e5830f5cf7..f429216218 100644
--- a/doc/src/compute_temp_profile.rst
+++ b/doc/src/compute_temp_profile.rst
@@ -6,7 +6,7 @@ compute temp/profile command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/profile xflag yflag zflag binstyle args
 
@@ -24,7 +24,7 @@ Syntax
        *yz* args = Ny Nz
        *xz* args = Nx Nz
        *xyz* args = Nx Ny Nz
-         Nx,Ny,Nz = number of velocity bins in x,y,z dimensions
+         Nx, Ny, Nz = number of velocity bins in *x*, *y*, *z* dimensions
 
 * zero or more keyword/value pairs may be appended
 * keyword = *out*
@@ -49,24 +49,24 @@ Define a computation that calculates the temperature of a group of
 atoms, after subtracting out a spatially-averaged center-of-mass
 velocity field, before computing the kinetic energy.  This can be
 useful for thermostatting a collection of atoms undergoing a complex
-flow, e.g. via a profile-unbiased thermostat (PUT) as described in
-:ref:`(Evans) <Evans1>`.  A compute of this style can be used by any command
-that computes a temperature, e.g. :doc:`thermo_modify <thermo_modify>`,
-:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+flow (e.g. via a profile-unbiased thermostat (PUT) as described in
+:ref:`(Evans) <Evans1>`).  A compute of this style can be used by any command
+that computes a temperature (e.g. :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`).
 
 The *xflag*, *yflag*, *zflag* settings determine which components of
 average velocity are subtracted out.
 
-The *binstyle* setting and its *Nx*, *Ny*, *Nz* arguments determine
-how bins are setup to perform spatial averaging.  "Bins" can be 1d
-slabs, 2d pencils, or 3d bricks depending on which *binstyle* is used.
-The simulation box is partitioned conceptually into *Nx* by *Ny* by
-*Nz* bins.  Depending on the *binstyle*, you may only specify one or
-two of these values; the others are effectively set to 1 (no binning
-in that dimension).  For non-orthogonal (triclinic) simulation boxes,
-the bins are "tilted" slabs or pencils or bricks that are parallel to
-the tilted faces of the box.  See the :doc:`region prism <region>`
-command for a discussion of the geometry of tilted boxes in LAMMPS.
+The *binstyle* setting and its *Nx*, *Ny*, *Nz* arguments determine how bins
+are setup to perform spatial averaging.  "Bins" can be 1d slabs, 2d pencils,
+or 3d bricks depending on which *binstyle* is used.  The simulation box is
+partitioned conceptually into *Nx* :math:`\times` *Ny* :math:`\times` *Nz*
+bins.  Depending on the *binstyle*, you may only specify one or two of these
+values; the others are effectively set to 1 (no binning in that dimension).
+For non-orthogonal (triclinic) simulation boxes, the bins are "tilted" slabs or
+pencils or bricks that are parallel to the tilted faces of the box.  See the
+:doc:`region prism <region>` command for a discussion of the geometry of tilted
+boxes in LAMMPS.
 
 When a temperature is computed, the center-of-mass velocity for the
 set of atoms that are both in the compute group and in the same
@@ -77,36 +77,41 @@ bin, its thermal velocity will thus be 0.0.
 
 After the spatially-averaged velocity field has been subtracted from
 each atom, the temperature is calculated by the formula
-*KE* = (*dim\*N* - *Ns\*Nx\*Ny\*Nz* - *extra* ) *k* *T*/2, where *KE* = total
-kinetic energy of the group of atoms (sum of 1/2 *m* *v*\^2), *dim* = 2
-or 3 = dimensionality of the simulation, *Ns* = 0, 1, 2 or 3 for
-streaming velocity subtracted in 0, 1, 2 or 3 dimensions, *extra* = extra
-degrees-of-freedom, *N* = number of atoms in the group, *k* = Boltzmann
-constant, and *T* = temperature.  The *Ns\*Nx\*Ny\*Nz* term is degrees
-of freedom subtracted to adjust for the removal of the center-of-mass
-velocity in each direction of the *Nx\*Ny\*Nz* bins, as discussed in the
-:ref:`(Evans) <Evans1>` paper.  The extra term defaults to (*dim* - *Ns*)
-and accounts for overall conservation of center-of-mass velocity across
-the group in directions where streaming velocity is *not* subtracted. This
-can be altered using the *extra* option of the
+
+.. math::
+
+  \text{KE} = \left( \frac{\text{dim}}{N} - N_s N_x N_y N_z
+                        - \text{extra} \right) \frac{k T}{2},
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`; dim = 2 or 3 is the dimensionality of the simulation;
+:math:`N_s =` 0, 1, 2, or 3 for streaming velocity subtracted in 0, 1, 2, or 3
+dimensions, respectively; *extra* is the number of  extra degrees of freedom;
+*N* is the number of atoms in the group; *k* is the Boltzmann constant, and
+*T* is the absolute temperature.  The :math:`N_s N_x N_y N_z` term is the
+number of degrees of freedom subtracted to adjust for the removal of the
+center-of-mass velocity in each direction of the *Nx\*Ny\*Nz* bins, as
+discussed in the :ref:`(Evans) <Evans1>` paper.  The extra term defaults to
+:math:`\text{dim} - N_s` and accounts for overall conservation of
+center-of-mass velocity across the group in directions where streaming velocity
+is *not* subtracted. This can be altered using the *extra* option of the
 :doc:`compute_modify <compute_modify>` command.
 
-If the *out* keyword is used with a *tensor* value, which is the
-default, a kinetic energy tensor, stored as a 6-element vector, is
-also calculated by this compute for use in the computation of a
-pressure tensor.  The formula for the components of the tensor is the
-same as the above formula, except that *v*\^2 is replaced by *vx\*vy* for
-the xy component, etc.  The 6 components of the vector are ordered *xx,
-yy, zz, xy, xz, yz.*
+If the *out* keyword is used with a *tensor* value, which is the default,
+a kinetic energy tensor, stored as a six-element vector, is also calculated by
+this compute for use in the computation of a pressure tensor.  The formula for
+the components of the tensor is the same as the above formula, except that
+:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and
+so on.  The six components of the vector are ordered :math:`xx`, :math:`yy`,
+:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
-If the *out* keyword is used with a *bin* value, the count of atoms
-and computed temperature for each bin are stored for output, as an
-array of values, as described below.  The temperature of each bin is
-calculated as described above, where the bias velocity is subtracted
-and only the remaining thermal velocity of atoms in the bin
-contributes to the temperature.  See the note below for how the
-temperature is normalized by the degrees-of-freedom of atoms in the
-bin.
+If the *out* keyword is used with a *bin* value, the count of atoms and
+computed temperature for each bin are stored for output, as an array of values,
+as described below.  The temperature of each bin is calculated as described
+above, where the bias velocity is subtracted and only the remaining thermal
+velocity of atoms in the bin contributes to the temperature.  See the note
+below for how the temperature is normalized by the degrees-of-freedom of atoms
+in the bin.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -118,14 +123,17 @@ from the velocity of the atoms.  If this compute is used with a fix
 command that performs thermostatting then this bias will be subtracted
 from each atom, thermostatting of the remaining thermal velocity will
 be performed, and the bias will be added back in.  Thermostatting
-fixes that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+fixes that work in this way include :doc:`fix nvt <fix_nh>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`,
+and :doc:`fix langevin <fix_langevin>`.
 
-This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as :doc:`fix shake <fix_shake>` and
-:doc:`fix rigid <fix_rigid>`.  This means the temperature of groups of
-atoms that include these constraints will be computed correctly.  If
-needed, the subtracted degrees-of-freedom can be altered using the
-*extra* option of the :doc:`compute_modify <compute_modify>` command.
+This compute subtracts out degrees-of-freedom due to fixes that constrain
+molecular motion, such as :doc:`fix shake <fix_shake>` and
+:doc:`fix rigid <fix_rigid>`.  This means the temperature of groups of atoms
+that include these constraints will be computed correctly.  If needed, the
+subtracted degrees-of-freedom can be altered using the *extra* option of the
+:doc:`compute_modify <compute_modify>` command.
 
 .. note::
 
@@ -137,11 +145,12 @@ needed, the subtracted degrees-of-freedom can be altered using the
    by fractionally applying them based on the fraction of atoms in each
    bin. As a result, the bin degrees-of-freedom summed over all bins exactly
    equals the degrees-of-freedom used in the scalar temperature calculation,
-   :math:`\Sigma N_{DOF_i} = N_{DOF}` and the corresponding relation for temperature
-   is also satisfied :math:`\Sigma N_{DOF_i} T_i = N_{DOF} T`.
-   These relations will breakdown in cases where the adjustment
-   exceeds the actual number of degrees-of-freedom in a bin. This could happen
-   if a bin is empty or in situations where rigid molecules
+   :math:`\Sigma N_{\text{DOF}_i} = N_\text{DOF}` and the corresponding
+   relation for temperature is also satisfied
+   (:math:`\Sigma N_{\text{DOF}_i} T_i = N_\text{DOF} T`).
+   These relations will break down in cases for which the adjustment
+   exceeds the actual number of degrees of freedom in a bin. This could happen
+   if a bin is empty or in situations in which rigid molecules
    are non-uniformly distributed, in which case the reported
    temperature within a bin may not be accurate.
 
@@ -157,23 +166,25 @@ Output info
 This compute calculates a global scalar (the temperature).  Depending
 on the setting of the *out* keyword, it also calculates a global
 vector or array.  For *out* = *tensor*, it calculates a vector of
-length 6 (KE tensor), which can be accessed by indices 1-6.  For *out*
-= *bin* it calculates a global array which has 2 columns and N rows,
-where N is the number of bins.  The first column contains the number
+length 6 (KE tensor), which can be accessed by indices 1--6.  For *out*
+= *bin* it calculates a global array which has 2 columns and :math:`N` rows,
+where :math:`N` is the number of bins.  The first column contains the number
 of atoms in that bin.  The second contains the temperature of that
 bin, calculated as described above.  The ordering of rows in the array
-is as follows.  Bins in x vary fastest, then y, then z.  Thus for a
-10x10x10 3d array of bins, there will be 1000 rows.  The bin with
-indices ix,iy,iz = 2,3,4 would map to row M = (iz-1)\*10\*10 + (iy-1)\*10
-+ ix = 322, where the rows are numbered from 1 to 1000 and the bin
-indices are numbered from 1 to 10 in each dimension.
+is as follows.  Bins in :math:`x` vary fastest, then :math:`y`, then
+:math:`z`.  Thus for a :math:`10\times 10\times 10` 3d array of bins, there
+will be 1000 rows.  The bin with indices :math:`(i_x,i_y,i_z) = (2,3,4)` would
+map to row :math:`M = 10^2(i_z-1)  + 10(i_y-1) + i_x = 322`, where the rows are
+numbered from 1 to 1000 and the bin indices are numbered from 1 to 10 in each
+dimension.
 
 These values can be used by any command that uses global scalar or
-vector or array values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector or array values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".  The array values are "intensive".
+The scalar value calculated by this compute is "intensive."  The
+vector values are "extensive."  The array values are "intensive."
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.  The first column
diff --git a/doc/src/compute_temp_ramp.rst b/doc/src/compute_temp_ramp.rst
index 9cda8bef30..db35bd09fa 100644
--- a/doc/src/compute_temp_ramp.rst
+++ b/doc/src/compute_temp_ramp.rst
@@ -6,7 +6,7 @@ compute temp/ramp command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/ramp vdim vlo vhi dim clo chi keyword value ...
 
@@ -33,11 +33,11 @@ Examples
 Description
 """""""""""
 
-Define a computation that calculates the temperature of a group of
-atoms, after subtracting out an ramped velocity profile before
-computing the kinetic energy.  A compute of this style can be used by
-any command that computes a temperature,
-e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+Define a computation that calculates the temperature of a group of atoms,
+after subtracting out an ramped velocity profile before computing the kinetic
+energy.  A compute of this style can be used by any command that computes a
+temperature (e.g. :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`).
 
 The meaning of the arguments for this command which define the
 velocity ramp are the same as for the :doc:`velocity ramp <velocity>`
@@ -45,28 +45,33 @@ command which was presumably used to impose the velocity.
 
 After the ramp velocity has been subtracted from the specified
 dimension for each atom, the temperature is calculated by the formula
-KE = dim/2 N k T, where KE = total kinetic energy of the group of
-atoms (sum of 1/2 m v\^2), dim = 2 or 3 = dimensionality of the
-simulation, N = number of atoms in the group, k = Boltzmann constant,
-and T = temperature.
+
+.. math::
+
+  \text{KE} = \frac{\text{dim}}{2} N k T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is the number of atoms in the group, :math:`k` is the Boltzmann
+constant, and :math:`T` is the absolute temperature.
 
 The *units* keyword determines the meaning of the distance units used
-for coordinates (c1,c2) and velocities (vlo,vhi).  A *box* value
+for coordinates (*clo*, *chi*) and velocities (*vlo*, *vhi*).  A *box* value
 selects standard distance units as defined by the :doc:`units <units>`
-command, e.g. Angstroms for units = real or metal.  A *lattice* value
-means the distance units are in lattice spacings; e.g. velocity =
-lattice spacings / tau.  The :doc:`lattice <lattice>` command must have
-been previously used to define the lattice spacing.
+command (e.g., :math:`\mathrm{\mathring A}` for units = real or metal).  A
+*lattice* value means the distance units are in lattice spacings (i.e.,
+velocity in lattice spacings per unit time).  The :doc:`lattice <lattice>`
+command must have been previously used to define the lattice spacing.
 
-A kinetic energy tensor, stored as a 6-element vector, is also
-calculated by this compute for use in the computation of a pressure
-tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+A kinetic energy tensor, stored as a six-element vector, is also calculated by
+this compute for use in the computation of a pressure tensor.  The formula for
+the components of the tensor is the same as the above formula, except that
+:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and
+so on.  The six components of the vector are ordered :math:`xx`, :math:`yy`,
+:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
-The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the *dynamic* option of the
+The number of atoms contributing to the temperature is assumed to be constant
+for the duration of the run; use the *dynamic* option of the
 :doc:`compute_modify <compute_modify>` command if this is not the case.
 
 The removal of the ramped velocity component by this fix is
@@ -75,7 +80,10 @@ from the velocity of the atoms.  If this compute is used with a fix
 command that performs thermostatting then this bias will be subtracted
 from each atom, thermostatting of the remaining thermal velocity will
 be performed, and the bias will be added back in.  Thermostatting
-fixes that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+fixes that work in this way include :doc:`fix nvt <fix_nh>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.
 
 This compute subtracts out degrees-of-freedom due to fixes that
 constrain molecular motion, such as :doc:`fix shake <fix_shake>` and
@@ -92,13 +100,14 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
+The scalar value calculated by this compute is "intensive."  The
+vector values are "extensive."
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_temp_region.rst b/doc/src/compute_temp_region.rst
index 86ae03be9b..1d52ac51a4 100644
--- a/doc/src/compute_temp_region.rst
+++ b/doc/src/compute_temp_region.rst
@@ -6,7 +6,7 @@ compute temp/region command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/region region-ID
 
@@ -24,30 +24,37 @@ Examples
 Description
 """""""""""
 
-Define a computation that calculates the temperature of a group of
-atoms in a geometric region.  This can be useful for thermostatting
-one portion of the simulation box.  E.g. a McDLT simulation where one
-side is cooled, and the other side is heated.  A compute of this style
-can be used by any command that computes a temperature,
-e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix temp/rescale <fix_temp_rescale>`, etc.
+Define a computation that calculates the temperature of a group of atoms in a
+geometric region.  This can be useful for thermostatting one portion of the
+simulation box.  For example, a McDLT simulation where one side is cooled, and
+the other side is heated.  A compute of this style can be used by any command
+that computes a temperature (e.g., :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`).
 
 Note that a *region*\ -style temperature can be used to thermostat with
-:doc:`fix temp/rescale <fix_temp_rescale>` or :doc:`fix langevin <fix_langevin>`, but should probably not be used with
-Nose/Hoover style fixes (:doc:`fix nvt <fix_nh>`, :doc:`fix npt <fix_nh>`, or :doc:`fix nph <fix_nh>`), if the
-degrees-of-freedom included in the computed T varies with time.
+:doc:`fix temp/rescale <fix_temp_rescale>` or
+:doc:`fix langevin <fix_langevin>`, but should probably not be used with
+Nose--Hoover style fixes (:doc:`fix nvt <fix_nh>`, :doc:`fix npt <fix_nh>`,
+or :doc:`fix nph <fix_nh>`) if the degrees of freedom included in the computed
+temperature vary with time.
 
-The temperature is calculated by the formula KE = dim/2 N k T, where
-KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2),
-dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in both the group and region, k = Boltzmann constant, and T =
-temperature.
+The temperature is calculated by the formula
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+.. math::
+
+  \text{KE} = \frac{\text{dim}}{2} N k T,
+
+where KE = is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is the  number of atoms in both the group and region, :math:`k` is
+the Boltzmann constant, and :math:`T` temperature.
+
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y`
+for the :math:`xy` component, and so on.  The six components of the vector are
+ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is calculated each
 time the temperature is evaluated since it is assumed atoms can
@@ -62,18 +69,19 @@ compute is used with a fix command that performs thermostatting then
 this bias will be subtracted from each atom, thermostatting of the
 remaining thermal velocity will be performed, and the bias will be
 added back in.  Thermostatting fixes that work in this way include
-:doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.  This means that when this compute
+:doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.  This means that when this compute
 is used to calculate the temperature for any of the thermostatting
 fixes via the :doc:`fix modify temp <fix_modify>` command, the thermostat
-will operate only on atoms that are currently in the geometric
-region.
+will operate only on atoms that are currently in the geometric region.
 
 Unlike other compute styles that calculate temperature, this compute
 does not subtract out degrees-of-freedom due to fixes that constrain
 motion, such as :doc:`fix shake <fix_shake>` and :doc:`fix rigid <fix_rigid>`.  This is because those degrees of freedom
-(e.g. a constrained bond) could apply to sets of atoms that straddle
+(e.g., a constrained bond) could apply to sets of atoms that straddle
 the region boundary, and hence the concept is somewhat ill-defined.
-If needed the number of subtracted degrees-of-freedom can be set
+If needed the number of subtracted degrees of freedom can be set
 explicitly using the *extra* option of the
 :doc:`compute_modify <compute_modify>` command.
 
@@ -85,16 +93,17 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
+The scalar value calculated by this compute is "intensive."  The
+vector values are "extensive."
 
-The scalar value will be in temperature :doc:`units <units>`.  The
-vector values will be in energy :doc:`units <units>`.
+The scalar value will be in temperature :doc:`units <units>`.
+The vector values will be in energy :doc:`units <units>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_temp_region_eff.rst b/doc/src/compute_temp_region_eff.rst
index d6623ec02d..ebfc35cbe6 100644
--- a/doc/src/compute_temp_region_eff.rst
+++ b/doc/src/compute_temp_region_eff.rst
@@ -6,7 +6,7 @@ compute temp/region/eff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/region/eff region-ID
 
@@ -26,26 +26,28 @@ Description
 
 Define a computation that calculates the temperature of a group of
 nuclei and electrons in the :doc:`electron force field <pair_eff>`
-model, within a geometric region using the electron force field.  A
-compute of this style can be used by commands that compute a
-temperature, e.g. :doc:`thermo_modify <thermo_modify>`.
+model, within a geometric region using the electron force field.
+A compute of this style can be used by commands that compute a
+temperature (e.g., :doc:`thermo_modify <thermo_modify>`).
 
 The operation of this compute is exactly like that described by the
 :doc:`compute temp/region <compute_temp_region>` command, except that
 the formula for the temperature itself includes the radial electron
-velocity contributions, as discussed by the :doc:`compute temp/eff <compute_temp_eff>` command.
+velocity contributions, as discussed by the
+:doc:`compute temp/eff <compute_temp_eff>` command.
 
 Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
+The scalar value calculated by this compute is "intensive."  The
+vector values are "extensive."
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
@@ -54,12 +56,15 @@ Restrictions
 """"""""""""
 
 This compute is part of the EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.
+See the :doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
 
-:doc:`compute temp/region <compute_temp_region>`, :doc:`compute temp/eff <compute_temp_eff>`, :doc:`compute pressure <compute_pressure>`
+:doc:`compute temp/region <compute_temp_region>`,
+:doc:`compute temp/eff <compute_temp_eff>`,
+:doc:`compute pressure <compute_pressure>`
 
 Default
 """""""
diff --git a/doc/src/compute_temp_rotate.rst b/doc/src/compute_temp_rotate.rst
index a0e2cb14ac..0d9551e17b 100644
--- a/doc/src/compute_temp_rotate.rst
+++ b/doc/src/compute_temp_rotate.rst
@@ -6,7 +6,7 @@ compute temp/rotate command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/rotate
 
@@ -24,36 +24,46 @@ Description
 """""""""""
 
 Define a computation that calculates the temperature of a group of
-atoms, after subtracting out the center-of-mass velocity and angular velocity of the group.
-This is useful if the group is expected to have a non-zero net
-velocity and/or global rotation motion for some reason.  A compute of this style can be used by any
-command that computes a temperature,
-e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+atoms, after subtracting out the center-of-mass velocity and angular velocity
+of the group.  This is useful if the group is expected to have a non-zero net
+velocity and/or global rotation motion for some reason.  A compute of this
+style can be used by any command that computes a temperature
+(e.g., :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`).
 
-After the center-of-mass velocity and angular velocity has been subtracted from each atom,
-the temperature is calculated by the formula KE = dim/2 N k T, where
-KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2),
-dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in the group, k = Boltzmann constant, and T = temperature.
+After the center-of-mass velocity and angular velocity has been subtracted from
+each atom, the temperature is calculated by the formula
 
-A kinetic energy tensor, stored as a 6-element vector, is also
-calculated by this compute for use in the computation of a pressure
-tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+.. math::
+
+  \text{KE} = \frac{\text{dim}}{2} N k T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is the number of atoms in the group, :math:`k` is the Boltzmann
+constant, and :math:`T` is the absolute temperature.
+
+A kinetic energy tensor, stored as a six-element vector, is also calculated by
+this compute for use in the computation of a pressure tensor.  The formula for
+the components of the tensor is the same as the above formula, except that
+:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and
+so on.  The six components of the vector are ordered :math:`xx`, :math:`yy`,
+:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
 :doc:`compute_modify <compute_modify>` command if this is not the case.
 
-The removal of the center-of-mass velocity and angular velocity by this fix is essentially
-computing the temperature after a "bias" has been removed from the
+The removal of the center-of-mass velocity and angular velocity by this fix is
+essentially computing the temperature after a "bias" has been removed from the
 velocity of the atoms.  If this compute is used with a fix command
 that performs thermostatting then this bias will be subtracted from
 each atom, thermostatting of the remaining thermal velocity will be
 performed, and the bias will be added back in.  Thermostatting fixes
-that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+that work in this way include :doc:`fix nvt <fix_nh>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.
 
 This compute subtracts out degrees-of-freedom due to fixes that
 constrain molecular motion, such as :doc:`fix shake <fix_shake>` and
@@ -72,11 +82,12 @@ Output info
 This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
+The scalar value calculated by this compute is "intensive."  The
+vector values are "extensive."
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
@@ -85,7 +96,8 @@ Restrictions
 """"""""""""
 
 This compute is part of the EXTRA-COMPUTE package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.
+See the :doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_temp_sphere.rst b/doc/src/compute_temp_sphere.rst
index b752719741..d5b0bf97f3 100644
--- a/doc/src/compute_temp_sphere.rst
+++ b/doc/src/compute_temp_sphere.rst
@@ -6,7 +6,7 @@ compute temp/sphere command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/sphere keyword value ...
 
@@ -42,10 +42,10 @@ usual :doc:`compute temp <compute_temp>` command, which assumes point
 particles with only translational kinetic energy.
 
 Both point and finite-size particles can be included in the group.
-Point particles do not rotate, so they have only 3 translational
-degrees of freedom.  For 3d spherical particles, each has 6 degrees of
-freedom (3 translational, 3 rotational).  For 2d spherical particles,
-each has 3 degrees of freedom (2 translational, 1 rotational).
+Point particles do not rotate, so they have only three translational
+degrees of freedom.  For 3d spherical particles, each has six degrees of
+freedom (three translational, three rotational).  For 2d spherical particles,
+each has three degrees of freedom (two translational, one rotational).
 
 .. note::
 
@@ -60,8 +60,9 @@ each has 3 degrees of freedom (2 translational, 1 rotational).
 
 The translational kinetic energy is computed the same as is described
 by the :doc:`compute temp <compute_temp>` command.  The rotational
-kinetic energy is computed as 1/2 I w\^2, where I is the moment of
-inertia for a sphere and w is the particle's angular velocity.
+kinetic energy is computed as :math:`\frac12 I \omega^2`, where :math:`I` is
+the moment of inertia for a sphere and :math:`\omega` is the particle's angular
+velocity.
 
 .. note::
 
@@ -69,11 +70,12 @@ inertia for a sphere and w is the particle's angular velocity.
    spheres, not disks, meaning their moment of inertia will be the same
    as in 3d.
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute.  The formula for the components of the
-tensor is the same as the above formulas, except that v\^2 and w\^2 are
-replaced by vx\*vy and wx\*wy for the xy component.  The 6 components of
-the vector are ordered xx, yy, zz, xy, xz, yz.
+tensor is the same as the above formulas, except that :math:`v^2` and
+:math:`\omega^2` are replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y`
+for the :math:`xy` component.  The six components of the vector are ordered
+:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -82,7 +84,7 @@ constant for the duration of the run; use the *dynamic* option of the
 This compute subtracts out translational degrees-of-freedom due to
 fixes that constrain molecular motion, such as :doc:`fix shake <fix_shake>` and :doc:`fix rigid <fix_rigid>`.  This means the
 temperature of groups of atoms that include these constraints will be
-computed correctly.  If needed, the subtracted degrees-of-freedom can
+computed correctly.  If needed, the subtracted degrees of freedom can
 be altered using the *extra* option of the
 :doc:`compute_modify <compute_modify>` command.
 
@@ -98,14 +100,14 @@ For the *bias* keyword, *bias-ID* refers to the ID of a temperature
 compute that removes a "bias" velocity from each atom.  This allows
 compute temp/sphere to compute its thermal temperature after the
 translational kinetic energy components have been altered in a
-prescribed way, e.g. to remove a flow velocity profile.  Thermostats
+prescribed way (e.g., to remove a flow velocity profile).  Thermostats
 that use this compute will work with this bias term.  See the doc
 pages for individual computes that calculate a temperature and the doc
 pages for fixes that perform thermostatting for more details.
 
 For the *dof* keyword, a setting of *all* calculates a temperature
-that includes both translational and rotational degrees of freedom.  A
-setting of *rotate* calculates a temperature that includes only
+that includes both translational and rotational degrees of freedom.
+A setting of *rotate* calculates a temperature that includes only
 rotational degrees of freedom.
 
 ----------
@@ -114,13 +116,14 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+vector values from a compute as input.
+See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
+output options.
 
-The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
+The scalar value calculated by this compute is "intensive."  The
+vector values are "extensive."
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_temp_uef.rst b/doc/src/compute_temp_uef.rst
index 782b5b9acb..fc3b7937ed 100644
--- a/doc/src/compute_temp_uef.rst
+++ b/doc/src/compute_temp_uef.rst
@@ -6,7 +6,7 @@ compute temp/uef command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/uef
 
@@ -38,8 +38,9 @@ documentation for :doc:`compute temp <compute_temp>`.
 Restrictions
 """"""""""""
 
-This fix is part of the UEF package. It is only enabled if LAMMPS
-was built with that package. See the :doc:`Build package <Build_package>` page for more info.
+This fix is part of the UEF package. It is only enabled if LAMMPS was built
+with that package. See the :doc:`Build package <Build_package>` page for more
+info.
 
 This command can only be used when :doc:`fix nvt/uef <fix_nh_uef>`
 or :doc:`fix npt/uef <fix_nh_uef>` is active.
diff --git a/doc/src/compute_ti.rst b/doc/src/compute_ti.rst
index e377042dcf..a32f0d1b18 100644
--- a/doc/src/compute_ti.rst
+++ b/doc/src/compute_ti.rst
@@ -6,14 +6,14 @@ compute ti command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group ti keyword args ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * ti = style name of this compute command
 * one or more attribute/arg pairs may be appended
-* keyword = pair style (lj/cut, gauss, born, etc) or *tail* or *kspace*
+* keyword = pair style (lj/cut, gauss, born, etc.) or *tail* or *kspace*
 
   .. parsed-literal::
 
@@ -47,81 +47,85 @@ thermodynamic integration.  This derivative can be used to infer a
 free energy difference resulting from an alchemical simulation, as
 described in :ref:`Eike <Eike>`.
 
-Typically this compute will be used in conjunction with the :doc:`fix adapt <fix_adapt>` command which can perform alchemical
+Typically this compute will be used in conjunction with the
+:doc:`fix adapt <fix_adapt>` command which can perform alchemical
 transformations by adjusting the strength of an interaction potential
 as a simulation runs, as defined by one or more
 :doc:`pair_style <pair_style>` or :doc:`kspace_style <kspace_style>`
 commands.  This scaling is done via a prefactor on the energy, forces,
-virial calculated by the pair or K-Space style.  The prefactor is
-often a function of a *lambda* parameter which may be adjusted from 0
-to 1 (or vice versa) over the course of a :doc:`run <run>`.  The
-time-dependent adjustment is what the :doc:`fix adapt <fix_adapt>`
+virial calculated by the pair or :math:`k`-space style.  The prefactor is
+often a function of a *lambda* parameter which may be adjusted from 0 to 1
+(or vice versa) over the course of a :doc:`run <run>`.
+The time-dependent adjustment is what the :doc:`fix adapt <fix_adapt>`
 command does.
 
 Assume that the unscaled energy of a pair_style or kspace_style is
-given by U.  Then the scaled energy is
+given by :math:`U`.  Then the scaled energy is
 
-.. parsed-literal::
+.. math::
 
-   Us = f(lambda) U
+   U_s = f(\lambda) U
 
-where f() is some function of lambda.  What this compute calculates is
+where :math:`f` is some function of :math:`\lambda`.  What this compute
+calculates is
 
-.. parsed-literal::
+.. math::
 
-   dUs / d(lambda) = U df(lambda)/dlambda = Us / f(lambda) df(lambda)/dlambda
+   \frac{dU_s}{d\lambda} = U \frac{df(\lambda)}{d\lambda}
+     = \frac{U_s}{f(\lambda)} \frac{df(\lambda)}{d\lambda},
 
-which is the derivative of the system's scaled potential energy Us
-with respect to *lambda*\ .
+which is the derivative of the system's scaled potential energy :math:`U_s`
+with respect to :math:`\lambda`.
 
 To perform this calculation, you provide one or more atom types as
-*atype*\ .  *Atype* can be specified in one of two ways.  An explicit
-numeric values can be used, as in the first example above.  Or a
+*atype*\ .  The variable *atype* can be specified in one of two ways.
+An explicit numeric value can be used, as in the first example above, or a
 wildcard asterisk can be used in place of or in conjunction with the
 *atype* argument to select multiple atom types.  This takes the form
-"\*" or "\*n" or "n\*" or "m\*n".  If N = the number of atom types, then
-an asterisk with no numeric values means all types from 1 to N.  A
-leading asterisk means all types from 1 to n (inclusive).  A trailing
-asterisk means all types from n to N (inclusive).  A middle asterisk
+"\*" or "\*n" or "m\*" or "m\*n".  If :math:`N` is the number of atom types,
+then an asterisk with no numeric values means all types from 1 to :math:`N`.
+A leading asterisk means all types from 1 to n (inclusive).  A trailing
+asterisk means all types from m to N (inclusive).  A middle asterisk
 means all types from m to n (inclusive).
 
-You also specify two functions, as :doc:`equal-style variables <variable>`.  The first is specified as *v_name1*, where
-*name1* is the name of the variable, and is f(lambda) in the notation
-above.  The second is specified as *v_name2*, where *name2* is the
-name of the variable, and is df(lambda) / dlambda in the notation
-above.  I.e. it is the analytic derivative of f() with respect to
-lambda.  Note that the *name1* variable is also typically given as an
+You also specify two functions, as :doc:`equal-style variables <variable>`.
+The first is specified as *v_name1*, where *name1* is the name of the
+variable, and is :math:`f(\lambda)` in the notation above.  The second is
+specified as *v_name2*, where *name2* is the name of the variable, and is
+:math:`df(\lambda)/d\lambda` in the notation above (i.e., it is the analytic
+derivative of :math:`f` with respect to :math:`\lambda`).
+Note that the *name1* variable is also typically given as an
 argument to the :doc:`fix adapt <fix_adapt>` command.
 
 An alchemical simulation may use several pair potentials together,
 invoked via the :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>`
-command.  The total dUs/dlambda for the overall system is calculated
+command.  The total :math:`dU_s/d\lambda` for the overall system is calculated
 as the sum of each contributing term as listed by the keywords in the
-compute ti command.  Individual pair potentials can be listed, which
-will be sub-styles in the hybrid case.  You can also include a K-space
-term via the *kspace* keyword.  You can also include a pairwise
+:doc:`compute ti <compute_ti>` command.  Individual pair potentials can be
+listed, which will be sub-styles in the hybrid case.  You can also include a
+:math:`k`-space term via the *kspace* keyword.  You can also include a pairwise
 long-range tail correction to the energy via the *tail* keyword.
 
-For each term you can specify a different (or the same) scale factor
+For each term, you can specify a different (or the same) scale factor
 by the two variables that you list.  Again, these will typically
 correspond toe the scale factors applied to these various potentials
-and the K-Space contribution via the :doc:`fix adapt <fix_adapt>`
+and the :math:`k`-space contribution via the :doc:`fix adapt <fix_adapt>`
 command.
 
 More details about the exact functional forms for the computation of
-du/dl can be found in the paper by :ref:`Eike <Eike>`.
+:math:`du/dl` can be found in the paper by :ref:`Eike <Eike>`.
 
 ----------
 
 Output info
 """""""""""
 
-This compute calculates a global scalar, namely dUs/dlambda.  This
+This compute calculates a global scalar, namely :math:`dU_s/d\lambda`.  This
 value can be used by any command that uses a global scalar value from
 a compute as input.  See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "extensive".
+The scalar value calculated by this compute is "extensive."
 
 The scalar value will be in energy :doc:`units <units>`.
 
@@ -129,7 +133,8 @@ Restrictions
 """"""""""""
 
 This compute is part of the EXTRA-COMPUTE package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.  See the
+:doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_torque_chunk.rst b/doc/src/compute_torque_chunk.rst
index 61ecdf0e6e..97c9c127b8 100644
--- a/doc/src/compute_torque_chunk.rst
+++ b/doc/src/compute_torque_chunk.rst
@@ -6,7 +6,7 @@ compute torque/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID torque/chunk chunkID
 
@@ -27,14 +27,17 @@ Description
 Define a computation that calculates the torque on multiple chunks of
 atoms.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
+In LAMMPS, chunks are collections of atoms defined by a
+:doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the :doc:`compute chunk/atom <compute_chunk_atom>` and :doc:`Howto chunk <Howto_chunk>`
+molecule or atoms in a spatial bin.  See the
+:doc:`compute chunk/atom <compute_chunk_atom>` and
+:doc:`Howto chunk <Howto_chunk>`
 doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
-This compute calculates the 3 components of the torque vector for eqch
+This compute calculates the three components of the torque vector for eqch
 chunk, due to the forces on the individual atoms in the chunk around
 the center-of-mass of the chunk.  The calculation includes all effects
 due to atoms passing through periodic boundaries.
@@ -55,7 +58,8 @@ non-zero chunk IDs.
    "unwrapped" coordinates.  See the Atoms section of the
    :doc:`read_data <read_data>` command for a discussion of image flags and
    how they are set for each atom.  You can reset the image flags
-   (e.g. to 0) before invoking this compute by using the :doc:`set image <set>` command.
+   (e.g., to 0) before invoking this compute by using the
+   :doc:`set image <set>` command.
 
 The simplest way to output the results of the compute torque/chunk
 calculation to a file is to use the :doc:`fix ave/time <fix_ave_time>`
@@ -70,14 +74,16 @@ command, for example:
 Output info
 """""""""""
 
-This compute calculates a global array where the number of rows = the
-number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns =
-3 for the 3 xyz components of the torque for each chunk.  These values
-can be accessed by any command that uses global array values from a
-compute as input.  See the :doc:`Howto output <Howto_output>` doc page
+This compute calculates a global array where the number of rows is equal to the
+number of chunks *Nchunk* as calculated by the specified
+:doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns
+is three for the :math:`x`, :math:`y`, and :math:`z` components of the torque
+for each chunk.  These values can be accessed by any command that uses global
+array values from a compute as input.
+See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
-The array values are "intensive".  The array values will be in
+The array values are "intensive."  The array values will be in
 force-distance :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_vacf.rst b/doc/src/compute_vacf.rst
index 7b5ea78a3a..c94277f43b 100644
--- a/doc/src/compute_vacf.rst
+++ b/doc/src/compute_vacf.rst
@@ -6,7 +6,7 @@ compute vacf command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID vacf
 
@@ -29,13 +29,14 @@ function (VACF), averaged over a group of atoms.  Each atom's
 contribution to the VACF is its current velocity vector dotted into
 its initial velocity vector at the time the compute was specified.
 
-A vector of four quantities is calculated by this compute.  The first 3
-elements of the vector are vx \* vx0 (and similarly for the y and z
-components), summed and averaged over atoms in the group.  Vx is the
-current x-component of velocity for the atom, vx0 is the initial
-x-component of velocity for the atom.  The fourth element of the vector
-is the total VACF, i.e. (vx\*vx0 + vy\*vy0 + vz\*vz0), summed and
-averaged over atoms in the group.
+A vector of four quantities is calculated by this compute.  The first three
+elements of the vector are :math:`v_x v_{x,0}` (and similar for the
+:math:`y` and :math:`z` components), summed and averaged over atoms in the
+group, where :math:`v_x` is the current :math:`x`-component of the velocity of
+the atom and :math:`v_{x,0}` is the initial :math:`x`-component of the velocity
+of the atom.  The fourth element of the vector is the total VACF
+(i.e., :math:`(v_x v_{x,0} + v_y v_{y,0} + v_z v_{z,0})`),
+summed and averaged over atoms in the group.
 
 The integral of the VACF versus time is proportional to the diffusion
 coefficient of the diffusing atoms.  This can be computed in the
@@ -61,12 +62,12 @@ Output info
 """""""""""
 
 This compute calculates a global vector of length 4, which can be
-accessed by indices 1-4 by any command that uses global vector values
+accessed by indices 1--4 by any command that uses global vector values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
-The vector values are "intensive".  The vector values will be in
-velocity\^2 :doc:`units <units>`.
+The vector values are "intensive."  The vector values will be in
+velocity\ :math:`^2` :doc:`units <units>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_vcm_chunk.rst b/doc/src/compute_vcm_chunk.rst
index 190947b087..5579208766 100644
--- a/doc/src/compute_vcm_chunk.rst
+++ b/doc/src/compute_vcm_chunk.rst
@@ -6,7 +6,7 @@ compute vcm/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID vcm/chunk chunkID
 
@@ -27,14 +27,15 @@ Description
 Define a computation that calculates the center-of-mass velocity for
 multiple chunks of atoms.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
-to a single chunk (or no chunk).  The ID for this command is specified
-as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the :doc:`compute chunk/atom <compute_chunk_atom>` and :doc:`Howto chunk <Howto_chunk>`
-doc pages for details of how chunks can be defined and examples of how
-they can be used to measure properties of a system.
+In LAMMPS, chunks are collections of atoms defined by a
+:doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified as
+chunkID.  For example, a single chunk could be the atoms in a molecule or atoms
+in a spatial bin.  See the :doc:`compute chunk/atom <compute_chunk_atom>` and
+:doc:`Howto chunk <Howto_chunk>` doc pages for details of how chunks can be
+defined and examples of how they can be used to measure properties of a system.
 
-This compute calculates the x,y,z components of the center-of-mass
+This compute calculates the :math:`(x,y,z)` components of the center-of-mass
 velocity for each chunk.  This is done by summing mass\*velocity for
 each atom in the chunk and dividing the sum by the total mass of the
 chunk.
@@ -60,19 +61,20 @@ command, for example:
 Output info
 """""""""""
 
-This compute calculates a global array where the number of rows = the
-number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns =
-3 for the x,y,z center-of-mass velocity coordinates of each chunk.
-These values can be accessed by any command that uses global array
-values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+This compute calculates a global array where the number of rows is the
+number of chunks *Nchunk* as calculated by the specified
+:doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of
+columns is 3 for the :math:`(x,y,z)` center-of-mass velocity coordinates of
+each chunk. These values can be accessed by any command that uses global array
+values from a compute as input.  See the :doc:`Howto output <Howto_output>`
+page for an overview of LAMMPS output options.
 
-The array values are "intensive".  The array values will be in
+The array values are "intensive."  The array values will be in
 velocity :doc:`units <units>`.
 
 Restrictions
 """"""""""""
- none
+none
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_viscosity_cos.rst b/doc/src/compute_viscosity_cos.rst
index 2f7a09924c..0c335d4608 100644
--- a/doc/src/compute_viscosity_cos.rst
+++ b/doc/src/compute_viscosity_cos.rst
@@ -7,7 +7,7 @@ Syntax
 """"""
 
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID viscosity/cos
 
@@ -35,64 +35,69 @@ Description
 Define a computation that calculates the velocity amplitude of a group of atoms
 with an cosine-shaped velocity profile and the temperature of them
 after subtracting out the velocity profile before computing the kinetic energy.
-A compute of this style can be used by any command that computes a temperature,
-e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix npt <fix_nh>`, etc.
+A compute of this style can be used by any command that computes a temperature
+(e.g., :doc:`thermo_modify <thermo_modify>`, :doc:`fix npt <fix_nh>`).
 
 This command together with :doc:`fix_accelerate/cos<fix_accelerate_cos>`
 enables viscosity calculation with periodic perturbation method,
 as described by :ref:`Hess<Hess1>`.
-An acceleration along the x-direction is applied to the simulation system
-by using :doc:`fix_accelerate/cos<fix_accelerate_cos>` command.
-The acceleration is a periodic function along the z-direction:
+An acceleration along the :math:`x`-direction is applied to the simulation
+system by using :doc:`fix_accelerate/cos<fix_accelerate_cos>` command.
+The acceleration is a periodic function along the :math:`z`-direction:
 
 .. math::
 
    a_{x}(z) = A \cos \left(\frac{2 \pi z}{l_{z}}\right)
 
-where :math:`A` is the acceleration amplitude, :math:`l_z` is the z-length
-of the simulation box. At steady state, the acceleration generates
-a velocity profile:
+where :math:`A` is the acceleration amplitude, :math:`l_z` is the
+:math:`z`-length of the simulation box. At steady state, the acceleration
+generates a velocity profile:
 
 .. math::
 
    v_{x}(z) = V \cos \left(\frac{2 \pi z}{l_{z}}\right)
 
 The generated velocity amplitude :math:`V` is related to the
-shear viscosity :math:`\eta` by:
+shear viscosity :math:`\eta` by
 
 .. math::
 
-   V = \frac{A \rho}{\eta}\left(\frac{l_{z}}{2 \pi}\right)^{2}
+   V = \frac{A \rho}{\eta}\left(\frac{l_{z}}{2 \pi}\right)^{2},
 
-
-and it can be obtained from ensemble average of the velocity profile:
+and it can be obtained from ensemble average of the velocity profile via
 
 .. math::
 
-   V = \frac{\sum_i 2 m_{i} v_{i, x} \cos \left(\frac{2 \pi z_i}{l_{z}}\right)}{\sum_i m_{i}}
-
+   V = \frac{\sum\limits_i 2 m_{i} v_{i, x} \cos \left(\frac{2 \pi z_i}{l_{z}}\right)}{\sum\limits_i m_{i}}
 
 where :math:`m_i`, :math:`v_{i,x}` and :math:`z_i` are the mass,
-x-component velocity and z coordinate of a particle.
+:math:`x`-component velocity, and :math:`z`-coordinate of a particle,
+respectively.
 
-After the cosine-shaped collective velocity in :math:`x` direction
-has been subtracted for each atom, the temperature is calculated by the formula
-KE = dim/2 N k T, where KE = total kinetic energy of the group of
-atoms (sum of 1/2 m v\^2), dim = 2 or 3 = dimensionality of the
-simulation, N = number of atoms in the group, k = Boltzmann constant,
-and T = temperature.
+After the cosine-shaped collective velocity in the :math:`x`-direction has been
+subtracted for each atom, the temperature is calculated by the formula
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+.. math::
+
+  \text{KE} = \frac{\text{dim}}{2} N k T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is the number of atoms in the group, :math:`k` is the Boltzmann
+constant, and :math:`T` is the absolute temperature.
+
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor. The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc. The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` for
+the :math:`xy` component, and so on. The six components of the vector are
+ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
 :doc:`compute_modify <compute_modify>` command if this is not the case.
-However, in order to get meaningful result, the group ID of this compute should be all.
+However, in order to get meaningful result, the group ID of this compute should
+be all.
 
 The removal of the cosine-shaped velocity component by this command is
 essentially computing the temperature after a "bias" has been removed
@@ -100,18 +105,20 @@ from the velocity of the atoms.  If this compute is used with a fix
 command that performs thermostatting then this bias will be subtracted
 from each atom, thermostatting of the remaining thermal velocity will
 be performed, and the bias will be added back in.  Thermostatting
-fixes that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+fixes that work in this way include :doc:`fix nvt <fix_nh>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.
 
-This compute subtracts out degrees-of-freedom due to fixes that
+This compute subtracts out degrees of freedom due to fixes that
 constrain molecular motion, such as :doc:`fix shake <fix_shake>` and
-:doc:`fix rigid <fix_rigid>`.  This means the temperature of groups of
+:doc:`fix rigid <fix_rigid>`.  This means that the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
-needed, the subtracted degrees-of-freedom can be altered using the
+needed, the subtracted degrees of freedom can be altered using the
 *extra* option of the :doc:`compute_modify <compute_modify>` command.
 
-See the :doc:`Howto thermostat <Howto_thermostat>` page for a
-discussion of different ways to compute temperature and perform
-thermostatting.
+See the :doc:`Howto thermostat <Howto_thermostat>` page for a discussion of
+different ways to compute temperature and perform thermostatting.
 
 ----------
 
@@ -119,28 +126,28 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 7, which can be accessed by indices 1-7.
-The first 6 elements of the vector are the KE tensor,
-and the 7-th is the cosine-shaped velocity amplitude :math:`V`,
+vector of length 7, which can be accessed by indices 1--7.
+The first six elements of the vector are the KE tensor,
+and the seventh is the cosine-shaped velocity amplitude :math:`V`,
 which can be used to calculate the reciprocal viscosity, as shown in the example.
 These values can be used by any command that uses global scalar or
 vector values from a compute as input.
 See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "intensive".  The
-first 6 elements of vector values are "extensive",
-and the 7-th element of vector values is "intensive".
+The scalar value calculated by this compute is "intensive."  The
+first six elements of vector values are "extensive,"
+and the seventh element of vector values is "intensive."
 
-The scalar value will be in temperature :doc:`units <units>`.  The
-first 6 elements of vector values will be in energy :doc:`units <units>`.
-The 7-th element of vector value will be in velocity :doc:`units <units>`.
+The scalar value will be in temperature :doc:`units <units>`.
+The first six elements of vector values will be in energy :doc:`units <units>`.
+The seventh element of vector value will be in velocity :doc:`units <units>`.
 
 Restrictions
 """"""""""""
 
 This command is only available when LAMMPS was built with the MISC package.
-Since this compute depends on :doc:`fix accelerate/cos <fix_accelerate_cos>` which can
-only work for 3d systems, it cannot be used for 2d systems.
+Since this compute depends on :doc:`fix accelerate/cos <fix_accelerate_cos>`
+which can only work for 3d systems, it cannot be used for 2d systems.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_voronoi_atom.rst b/doc/src/compute_voronoi_atom.rst
index a84590ff02..e1f8de0667 100644
--- a/doc/src/compute_voronoi_atom.rst
+++ b/doc/src/compute_voronoi_atom.rst
@@ -6,15 +6,14 @@ compute voronoi/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID voronoi/atom keyword arg ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * voronoi/atom = style name of this compute command
 * zero or more keyword/value pairs may be appended
-* keyword = *only_group* or *surface* or *radius* or *edge_histo* or *edge_threshold*
-  or *face_threshold* or *neighbors* or *peratom*
+* keyword = *only_group* or *surface* or *radius* or *edge_histo* or *edge_threshold* or *face_threshold* or *neighbors* or *peratom*
 
   .. parsed-literal::
 
@@ -80,7 +79,7 @@ In the example above, a precipitate embedded in a matrix, only atoms
 at the surface of the precipitate will have non-zero surface area, and
 only the outward facing facets of the Voronoi cells are counted (the
 hull of the precipitate). The total surface area of the precipitate
-can be obtained by running a "reduce sum" compute on c_2[3]
+can be obtained by running a "reduce sum" compute on c_2[3].
 
 If the *radius* keyword is specified with an atom style variable as
 the argument, a poly-disperse Voronoi tessellation is
@@ -149,7 +148,8 @@ with areas greater than the threshold are stored.
 
 ----------
 
-The Voronoi calculation is performed by the freely available `Voro++ package <voronoi_>`_, written by Chris Rycroft at UC Berkeley and LBL,
+The Voronoi calculation is performed by the freely available
+`Voro++ package <voronoi_>`_, written by Chris Rycroft at UC Berkeley and LBL,
 which must be installed on your system when building LAMMPS for use
 with this compute.  See instructions on obtaining and installing the
 Voro++ software in the src/VORONOI/README file.
@@ -169,49 +169,51 @@ Voro++ software in the src/VORONOI/README file.
    :doc:`pair_style <pair_style>` interactions.  The cutoff can be set
    explicitly via the :doc:`comm_modify cutoff <comm_modify>` command.  The
    Voronoi cells for atoms adjacent to empty regions will extend into
-   those regions up to the communication cutoff in x, y, or z.  In that
-   situation, an exterior face is created at the cutoff distance normal
-   to the x, y, or z direction.  For triclinic systems, the exterior face
-   is parallel to the corresponding reciprocal lattice vector.
+   those regions up to the communication cutoff in :math:`x`, :math:`y`, or
+   :math:`z`.  In that situation, an exterior face is created at the cutoff
+   distance normal to the :math:`x`, :math:`y`, or :math:`z` direction.
+   For triclinic systems, the exterior face is parallel to the corresponding
+   reciprocal lattice vector.
 
 .. note::
 
    The Voro++ package performs its calculation in 3d.  This will
    still work for a 2d LAMMPS simulation, provided all the atoms have the
-   same z coordinate. The Voronoi cell of each atom will be a columnar
-   polyhedron with constant cross-sectional area along the z direction
+   same :math:`z`-coordinate. The Voronoi cell of each atom will be a columnar
+   polyhedron with constant cross-sectional area along the :math:`z`-direction
    and two exterior faces at the top and bottom of the simulation box. If
-   the atoms do not all have the same z coordinate, then the columnar
+   the atoms do not all have the same :math:`z`-coordinate, then the columnar
    cells will be accordingly distorted. The cross-sectional area of each
-   Voronoi cell can be obtained by dividing its volume by the z extent of
-   the simulation box.  Note that you define the z extent of the
+   Voronoi cell can be obtained by dividing its volume by the :math:`z` extent
+   of the simulation box.  Note that you define the :math:`z` extent of the
    simulation box for 2d simulations when using the
    :doc:`create_box <create_box>` or :doc:`read_data <read_data>` commands.
 
 Output info
 """""""""""
 
-By default, this compute calculates a per-atom array with 2
+By default, this compute calculates a per-atom array with two
 columns. In regular dynamic tessellation mode the first column is the
 Voronoi volume, the second is the neighbor count, as described above
 (read above for the output data in case the *occupation* keyword is
 specified).  These values can be accessed by any command that uses
 per-atom values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options. If the *peratom* keyword is set to "no", the per-atom array
+options. If the *peratom* keyword is set to "no," the per-atom array
 is still created, but it is not accessible.
 
 If the *edge_histo* keyword is used, then this compute generates a
 global vector of length *maxedge*\ +1, containing a histogram of the
 number of edges per face.
 
-If the *neighbors* value is set to yes, then this compute calculates a
-local array with 3 columns. There is one row for each face of each
+If the *neighbors* value is set to *yes*, then this compute calculates a
+local array with three columns. There is one row for each face of each
 Voronoi cell.
 
 .. note::
 
-   Some LAMMPS commands such as the :doc:`compute reduce <compute_reduce>` command can accept either a per-atom or
-   local quantity. If this compute produces both quantities, the command
+   Some LAMMPS commands such as the :doc:`compute reduce <compute_reduce>`
+   command can accept either a per-atom or local quantity. If this compute
+   produces both quantities, the command
    may access the per-atom quantity, even if you want to access the local
    quantity.  This effect can be eliminated by using the *peratom*
    keyword to turn off the production of the per-atom quantities.  For
diff --git a/doc/src/compute_xrd.rst b/doc/src/compute_xrd.rst
index 480bee6150..39dc78a314 100644
--- a/doc/src/compute_xrd.rst
+++ b/doc/src/compute_xrd.rst
@@ -6,7 +6,7 @@ compute xrd command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID xrd lambda type1 type2 ... typeN keyword value ...
 
@@ -45,30 +45,31 @@ Examples
 Description
 """""""""""
 
-Define a computation that calculates x-ray diffraction intensity as described
+Define a computation that calculates X-ray diffraction intensity as described
 in :ref:`(Coleman) <xrd-Coleman>` on a mesh of reciprocal lattice nodes defined
 by the entire simulation domain (or manually) using a simulated radiation
-of wavelength lambda.
+of wavelength *lambda*.
 
-The x-ray diffraction intensity, I, at each reciprocal lattice point, k,
-is computed from the structure factor, F, using the equations:
+The X-ray diffraction intensity, :math:`I`, at each reciprocal lattice point,
+:math:`k`, is computed from the structure factor, :math:`F`, using the
+equations:
 
 .. math::
 
-   I =             & Lp(\theta)\frac{F^{*}F}{N} \\
-   F(\mathbf{k}) = & \sum_{j=1}^{N}f_j(\theta)exp(2\pi i \mathbf{k}\cdot \mathbf{r}_j) \\
-   Lp(\theta)    = & \frac{1+cos^{2}(2\theta)}{cos(\theta)sin^{2}(\theta)} \\
-   \frac{sin(\theta)}{\lambda} = & \frac{\left | \mathbf{k} \right |}{2}
+   I &= L_p(\theta)\frac{F^{*}F}{N} \\
+   F(\mathbf{k}) &= \sum_{j=1}^{N}f_j(\theta)exp(2\pi i \mathbf{k}\cdot \mathbf{r}_j) \\
+   L_p(\theta) &= \frac{1+\cos^2(2\theta)}{\cos(\theta)\sin^2(\theta)} \\
+   \frac{\sin(\theta)}{\lambda} &= \frac{\left\lVert\mathbf{k}\right\rVert}{2}
 
-Here, K is the location of the reciprocal lattice node, :math:`r_j` is the
-position of each atom, :math:`f_j` are atomic scattering factors, *Lp* is the
-Lorentz-polarization factor, and :math:`\theta` is the scattering angle of
-diffraction.  The Lorentz-polarization factor can be turned off using
-the optional *LP* keyword.
+Here, :math:`\mathbf{k}` is the location of the reciprocal lattice node,
+:math:`r_j` is the position of each atom, :math:`f_j` are atomic scattering
+factors, *Lp* is the Lorentz-polarization factor, and :math:`\theta` is the
+scattering angle of diffraction.  The Lorentz-polarization factor can be turned
+off using the optional *LP* keyword.
 
 Diffraction intensities are calculated on a three-dimensional mesh of
-reciprocal lattice nodes. The mesh spacing is defined either (a)
-by the entire simulation domain or (b) manually using selected values as
+reciprocal lattice nodes. The mesh spacing is defined either (a) by the entire
+simulation domain or (b) manually using selected values as
 shown in the 2D diagram below.
 
 .. image:: img/xrd_mesh.jpg
@@ -76,29 +77,29 @@ shown in the 2D diagram below.
    :align: center
 
 For a mesh defined by the simulation domain, a rectilinear grid is
-constructed with spacing *c*\ \*inv(A) along each reciprocal lattice
-axis. Where A are the vectors corresponding to the edges of the
-simulation cell. If one or two directions has non-periodic boundary
-conditions, then the spacing in these directions is defined from the
+constructed with spacing :math:`c A^{-1}` along each reciprocal lattice
+axis, where :math:`A` is a matrix containing the vectors corresponding to the
+edges of the simulation cell. If one or two directions has non-periodic
+boundary conditions, then the spacing in these directions is defined from the
 average of the (inversed) box lengths with periodic boundary conditions.
 Meshes defined by the simulation domain must contain at least one periodic
 boundary.
 
 If the *manual* flag is included, the mesh of reciprocal lattice nodes
-will defined using the *c* values for the spacing along each
+will be defined using the *c* values for the spacing along each
 reciprocal lattice axis. Note that manual mapping of the reciprocal
 space mesh is good for comparing diffraction results from multiple
-simulations; however it can reduce the likelihood that Bragg
-reflections will be satisfied unless small spacing parameters (< 0.05
-Angstrom\^(-1)) are implemented.  Meshes with manual spacing do not
-require a periodic boundary.
+simulations; however, it can reduce the likelihood that Bragg
+reflections will be satisfied unless small spacing parameters
+(:math:`< 0.05~\mathrm{\mathring{A}}^{-1}`) are implemented.
+Meshes with manual spacing do not require a periodic boundary.
 
 The limits of the reciprocal lattice mesh are determined by range of
-scattering angles explored.  The *2Theta* parameters allows the user
+scattering angles explored.  The *2Theta* parameter allows the user
 to reduce the scattering angle range to only the region of interest
 which reduces the cost of the computation.
 
-The atomic scattering factors, fj, accounts for the reduction in
+The atomic scattering factor, :math:`f_j`, accounts for the reduction in
 diffraction intensity due to Compton scattering.  Compute xrd uses
 analytical approximations of the atomic scattering factors that vary
 for each atom type (type1 type2 ... typeN) and angle of diffraction.
@@ -107,8 +108,8 @@ The analytic approximation is computed using the formula
 
 .. math::
 
-   f_j\left ( \frac{sin(\theta)}{\lambda} \right )=\sum_{i}^{4}
-   a_i exp\left ( -b_i \frac{sin^{2}(\theta)}{\lambda^{2}} \right )+c
+   f_j\left ( \frac{\sin(\theta)}{\lambda} \right )=\sum_{i=1}^{4}
+   a_i \exp\left ( -b_i \frac{\sin^{2}(\theta)}{\lambda^{2}} \right )+c
 
 Coefficients parameterized by :ref:`(Peng) <Peng>` are assigned for each
 atom type designating the chemical symbol and charge of each atom
@@ -208,7 +209,7 @@ Output info
 
 This compute calculates a global array.  The number of rows in the
 array is the number of reciprocal lattice nodes that are explored
-which by the mesh.  The global array has 2 columns.
+which by the mesh.  The global array has two columns.
 
 The first column contains the diffraction angle in the units (radians
 or degrees) provided with the *2Theta* values. The second column contains
@@ -218,7 +219,7 @@ The array can be accessed by any command that uses global values from
 a compute as input.  See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
-All array values calculated by this compute are "intensive".
+All array values calculated by this compute are "intensive."
 
 Restrictions
 """"""""""""
@@ -237,7 +238,7 @@ Related commands
 Default
 """""""
 
-The option defaults are 2Theta = 1 179 (degrees), c = 1 1 1, LP = 1,
+The option defaults are *2Theta* = 1 179 (degrees), *c* = 1 1 1, *LP* = 1,
 no manual flag, no echo flag.
 
 ----------

From 3ec06dd2c25418ca0afd9f243599ff91a7d2575e Mon Sep 17 00:00:00 2001
From: Jiancheng Chen <2742581175@qq.com>
Date: Fri, 19 Aug 2022 21:06:00 +0800
Subject: [PATCH 296/443] improve some error messages in comm, domain and
 region.cpp

---
 src/comm.cpp   | 32 ++++++++++++++++----------------
 src/domain.cpp | 10 +++++-----
 src/region.cpp | 16 ++++++++--------
 3 files changed, 29 insertions(+), 29 deletions(-)

diff --git a/src/comm.cpp b/src/comm.cpp
index 5175af28e5..1679cc3c41 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -282,12 +282,12 @@ void Comm::init_exchange()
 
 void Comm::modify_params(int narg, char **arg)
 {
-  if (narg < 1) error->all(FLERR,"Illegal comm_modify command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "comm_modify", error);
 
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"mode") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify mode", error);
       if (strcmp(arg[iarg+1],"single") == 0) {
         // need to reset cutghostuser when switching comm mode
         if (mode == Comm::MULTI) cutghostuser = 0.0;
@@ -311,26 +311,27 @@ void Comm::modify_params(int narg, char **arg)
         if (mode == Comm::MULTI) cutghostuser = 0.0;
         memory->destroy(cutusermulti);
         mode = Comm::MULTIOLD;
-      } else error->all(FLERR,"Illegal comm_modify command");
+      } else error->all(FLERR,"Unknown comm_modify mode argument: {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"group") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify group", error);
       bordergroup = group->find(arg[iarg+1]);
       if (bordergroup < 0)
-        error->all(FLERR,"Invalid group in comm_modify command");
-      if (bordergroup && (atom->firstgroupname == nullptr ||
-                          strcmp(arg[iarg+1],atom->firstgroupname) != 0))
-        error->all(FLERR,"Comm_modify group != atom_modify first group");
+        error->all(FLERR, "Invalid comm_modify keyword: group {} not found", arg[iarg+1]);
+      if (atom->firstgroupname == nullptr)
+        error->all(FLERR, "Invalid comm_modify keyword: atom_modify first command must be used");
+      if (strcmp(arg[iarg+1],atom->firstgroupname) != 0)
+        error->all(FLERR, "comm_modify group != atom_modify first group: {}", atom->firstgroupname);
       iarg += 2;
     } else if (strcmp(arg[iarg],"cutoff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify cutoff", error);
       if (mode == Comm::MULTI)
         error->all(FLERR, "Use cutoff/multi keyword to set cutoff in multi mode");
       if (mode == Comm::MULTIOLD)
         error->all(FLERR, "Use cutoff/multi/old keyword to set cutoff in multi mode");
       cutghostuser = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (cutghostuser < 0.0)
-        error->all(FLERR,"Invalid cutoff in comm_modify command");
+        error->all(FLERR,"Invalid cutoff {} in comm_modify command", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"cutoff/multi") == 0) {
       int i,nlo,nhi;
@@ -355,7 +356,7 @@ void Comm::modify_params(int narg, char **arg)
       cut = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       cutghostuser = MAX(cutghostuser,cut);
       if (cut < 0.0)
-        error->all(FLERR,"Invalid cutoff in comm_modify command");
+        error->all(FLERR,"Invalid cutoff {} in comm_modify command", arg[iarg+2]);
       // collections use 1-based indexing externally and 0-based indexing internally
       for (i=nlo; i<=nhi; ++i)
         cutusermulti[i-1] = cut;
@@ -370,8 +371,7 @@ void Comm::modify_params(int narg, char **arg)
       if (domain->box_exist == 0)
         error->all(FLERR, "Cannot set cutoff/multi before simulation box is defined");
       const int ntypes = atom->ntypes;
-      if (iarg+3 > narg)
-        error->all(FLERR,"Illegal comm_modify command");
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "comm_modify cutoff/multi/old", error);
       if (cutusermultiold == nullptr) {
         memory->create(cutusermultiold,ntypes+1,"comm:cutusermultiold");
         for (i=0; i < ntypes+1; ++i)
@@ -381,7 +381,7 @@ void Comm::modify_params(int narg, char **arg)
       cut = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       cutghostuser = MAX(cutghostuser,cut);
       if (cut < 0.0)
-        error->all(FLERR,"Invalid cutoff in comm_modify command");
+        error->all(FLERR,"Invalid cutoff {} in comm_modify command", arg[iarg+2]);
       for (i=nlo; i<=nhi; ++i)
         cutusermultiold[i] = cut;
       iarg += 3;
@@ -391,10 +391,10 @@ void Comm::modify_params(int narg, char **arg)
       multi_reduce = 1;
       iarg += 1;
     } else if (strcmp(arg[iarg],"vel") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify vel", error);
       ghost_velocity = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
-    } else error->all(FLERR,"Illegal comm_modify command");
+    } else error->all(FLERR,"Unknown comm_modify keyword: {}", arg[iarg]);
   }
 }
 
diff --git a/src/domain.cpp b/src/domain.cpp
index d3d6985f99..4d299fb7bf 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -1744,7 +1744,7 @@ void Domain::set_lattice(int narg, char **arg)
 
 void Domain::add_region(int narg, char **arg)
 {
-  if (narg < 2) error->all(FLERR,"Illegal region command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "region", error);
 
   if (strcmp(arg[1],"delete") == 0) {
     delete_region(arg[0]);
@@ -1935,17 +1935,17 @@ void Domain::set_boundary(int narg, char **arg, int flag)
 
 void Domain::set_box(int narg, char **arg)
 {
-  if (narg < 1) error->all(FLERR,"Illegal box command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "box", error);
 
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"tilt") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal box command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "box tilt", error);
       if (strcmp(arg[iarg+1],"small") == 0) tiltsmall = 1;
       else if (strcmp(arg[iarg+1],"large") == 0) tiltsmall = 0;
-      else error->all(FLERR,"Illegal box command");
+      else error->all(FLERR,"Unknown box tilt argument: {}", arg[iarg+1]);
       iarg += 2;
-    } else error->all(FLERR,"Illegal box command");
+    } else error->all(FLERR,"Unknown box keyword: {}", arg[iarg]);
   }
 }
 
diff --git a/src/region.cpp b/src/region.cpp
index 307513add6..d63fe25017 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -66,27 +66,27 @@ void Region::init()
 {
   if (xstr) {
     xvar = input->variable->find(xstr);
-    if (xvar < 0) error->all(FLERR, "Variable name for region does not exist");
+    if (xvar < 0) error->all(FLERR, "Variable {} for region does not exist", xstr);
     if (!input->variable->equalstyle(xvar))
-      error->all(FLERR, "Variable for region is invalid style");
+      error->all(FLERR, "Variable {} for region is invalid style", xstr);
   }
   if (ystr) {
     yvar = input->variable->find(ystr);
-    if (yvar < 0) error->all(FLERR, "Variable name for region does not exist");
+    if (yvar < 0) error->all(FLERR, "Variable {} for region does not exist", ystr);
     if (!input->variable->equalstyle(yvar))
-      error->all(FLERR, "Variable for region is not equal style");
+      error->all(FLERR, "Variable {} for region is not equal style", ystr);
   }
   if (zstr) {
     zvar = input->variable->find(zstr);
-    if (zvar < 0) error->all(FLERR, "Variable name for region does not exist");
+    if (zvar < 0) error->all(FLERR, "Variable {} for region does not exist", zstr);
     if (!input->variable->equalstyle(zvar))
-      error->all(FLERR, "Variable for region is not equal style");
+      error->all(FLERR, "Variable {} for region is not equal style", zstr);
   }
   if (tstr) {
     tvar = input->variable->find(tstr);
-    if (tvar < 0) error->all(FLERR, "Variable name for region does not exist");
+    if (tvar < 0) error->all(FLERR, "Variable {} for region does not exist", tstr);
     if (!input->variable->equalstyle(tvar))
-      error->all(FLERR, "Variable for region is not equal style");
+      error->all(FLERR, "Variable {} for region is not equal style", tstr);
   }
   vel_timestep = -1;
 }

From 20f7e8dcb5e68a7c937325e86c7cc73db0743256 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 19 Aug 2022 11:26:45 -0400
Subject: [PATCH 297/443] add change suggested by @hammondkd

---
 tools/vim/lammps.vim | 1 +
 1 file changed, 1 insertion(+)

diff --git a/tools/vim/lammps.vim b/tools/vim/lammps.vim
index a34fa53cbc..d8fc58a2fc 100644
--- a/tools/vim/lammps.vim
+++ b/tools/vim/lammps.vim
@@ -62,3 +62,4 @@ if !exists("did_lammps_syntax_inits")
 endif
 
 let b:current_syntax = "lammps"
+vim: set expandtab

From aa1762b8152af0b586a89122754b922db5e6f9b4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 19 Aug 2022 16:18:13 -0400
Subject: [PATCH 298/443] bugfix for writing data files with atom style
 dielectric

---
 src/DIELECTRIC/atom_vec_dielectric.cpp | 18 ++++++++++++++++++
 src/DIELECTRIC/atom_vec_dielectric.h   |  2 ++
 2 files changed, 20 insertions(+)

diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index f1126d8d7a..518faa6e94 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -147,6 +147,24 @@ void AtomVecDielectric::data_atom_post(int ilocal)
   mu_one[3] = sqrt(mu_one[0] * mu_one[0] + mu_one[1] * mu_one[1] + mu_one[2] * mu_one[2]);
 }
 
+/* ----------------------------------------------------------------------
+   restore original data for writing the data file
+------------------------------------------------------------------------- */
+
+void AtomVecDielectric::pack_data_pre(int ilocal)
+{
+  atom->q[ilocal] = q_unscaled[ilocal];
+}
+
+/* ----------------------------------------------------------------------
+   undo restore and get back to post read data state
+------------------------------------------------------------------------- */
+
+void AtomVecDielectric::pack_data_post(int ilocal)
+{
+  atom->q[ilocal] /= epsilon[ilocal];
+}
+
 /* ----------------------------------------------------------------------
    initialize other atom quantities after AtomVec::unpack_restart()
 ------------------------------------------------------------------------- */
diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h
index 071f790772..91c3b84124 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.h
+++ b/src/DIELECTRIC/atom_vec_dielectric.h
@@ -37,6 +37,8 @@ class AtomVecDielectric : public AtomVec {
   void unpack_restart_init(int) override;
   int property_atom(const std::string &) override;
   void pack_property_atom(int, double *, int, int) override;
+  void pack_data_pre(int) override;
+  void pack_data_post(int) override;
 
  protected:
   int *num_bond, *num_angle, *num_dihedral, *num_improper;

From d02ff1d70efce95f9487d69f025e2e56092d431d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 19 Aug 2022 16:33:55 -0400
Subject: [PATCH 299/443] correct force and energy tally for using full
 neighbor lists and newton on/off

---
 src/DIELECTRIC/pair_coul_cut_dielectric.cpp   |  8 ----
 src/DIELECTRIC/pair_coul_long_dielectric.cpp  |  8 ----
 .../pair_lj_cut_coul_cut_dielectric.cpp       | 17 +++------
 .../pair_lj_cut_coul_debye_dielectric.cpp     |  8 ----
 .../pair_lj_cut_coul_long_dielectric.cpp      |  9 -----
 .../pair_lj_cut_coul_msm_dielectric.cpp       | 18 ---------
 .../pair_lj_long_coul_long_dielectric.cpp     |  9 -----
 .../pair_lj_cut_coul_long_dielectric_omp.cpp  |  6 ---
 src/OPENMP/thr_omp.cpp                        | 37 +++++++++++++++++++
 src/OPENMP/thr_omp.h                          |  2 +
 10 files changed, 44 insertions(+), 78 deletions(-)

diff --git a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
index aaa39f6aea..7c6c4cd11e 100644
--- a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
@@ -137,16 +137,8 @@ void PairCoulCutDielectric::compute(int eflag, int vflag)
         efield[i][1] += dely * efield_i;
         efield[i][2] += delz * efield_i;
 
-        if (newton_pair && j >= nlocal) {
-          fpair_j = factor_coul * eps[j] * forcecoul * r2inv;
-          f[j][0] -= delx * fpair_j;
-          f[j][1] -= dely * fpair_j;
-          f[j][2] -= delz * fpair_j;
-        }
-
         if (eflag) {
           ecoul = factor_coul * qqrd2e * scale[itype][jtype] * qtmp * q[j] * (etmp + eps[j]) * rinv;
-          ecoul *= 0.5;
         }
         if (evflag) ev_tally_full(i, 0.0, ecoul, fpair_i, delx, dely, delz);
       }
diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
index 620f0cca34..ddfff752f4 100644
--- a/src/DIELECTRIC/pair_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
@@ -169,13 +169,6 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
         efield[i][1] += dely * efield_i;
         efield[i][2] += delz * efield_i;
 
-        if (newton_pair && j >= nlocal) {
-          fpair_j = eps[j] * forcecoul * r2inv;
-          f[j][0] -= delx * fpair_j;
-          f[j][1] -= dely * fpair_j;
-          f[j][2] -= delz * fpair_j;
-        }
-
         if (eflag) {
           if (!ncoultablebits || rsq <= tabinnersq)
             ecoul = prefactor * (etmp + eps[j]) * erfc;
@@ -183,7 +176,6 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
             table = etable[itable] + fraction * detable[itable];
             ecoul = scale[itype][jtype] * qtmp * q[j] * (etmp + eps[j]) * table;
           }
-          ecoul *= 0.5;
           if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
         }
 
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
index 517fbc481a..243bf5b2e9 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
@@ -57,7 +57,7 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
   double fpair_i, fpair_j;
-  double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
+  double rsq, rinv, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
   if (atom->nmax > nmax) {
@@ -114,7 +114,7 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
       efield[i][0] = efield[i][1] = efield[i][2] = 0;
     }
 
-    epot[i] = 0;
+    epot[i] = 0.0;
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
@@ -130,9 +130,10 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
 
       if (rsq < cutsq[itype][jtype]) {
         r2inv = 1.0 / rsq;
+        rinv = sqrt(r2inv);
 
         if (rsq < cut_coulsq[itype][jtype] && rsq > EPSILON) {
-          efield_i = qqrd2e * q[j] * sqrt(r2inv);
+          efield_i = qqrd2e * q[j] * rinv;
           forcecoul = qtmp * efield_i;
           epot_i = efield_i;
         } else
@@ -156,19 +157,11 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
 
         epot[i] += epot_i;
 
-        if (newton_pair && j >= nlocal) {
-          fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
-          f[j][0] -= delx * fpair_j;
-          f[j][1] -= dely * fpair_j;
-          f[j][2] -= delz * fpair_j;
-        }
-
         if (eflag) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * sqrt(r2inv);
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) *rinv;
           } else
             ecoul = 0.0;
-          ecoul *= 0.5;
           if (rsq < cut_ljsq[itype][jtype]) {
             evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
             evdwl *= factor_lj;
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
index 814215872b..53de610b9a 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
@@ -159,19 +159,11 @@ void PairLJCutCoulDebyeDielectric::compute(int eflag, int vflag)
         efield[i][2] += delz * efield_i;
         epot[i] += epot_i;
 
-        if (newton_pair && j >= nlocal) {
-          fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
-          f[j][0] -= delx * fpair_j;
-          f[j][1] -= dely * fpair_j;
-          f[j][2] -= delz * fpair_j;
-        }
-
         if (eflag) {
           if (rsq < cut_coulsq[itype][jtype]) {
             ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * rinv * screening;
           } else
             ecoul = 0.0;
-          ecoul *= 0.5;
           if (rsq < cut_ljsq[itype][jtype]) {
             evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
             evdwl *= factor_lj;
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
index dad8d74617..8c6b854b1d 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
@@ -196,14 +196,6 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
 
         epot[i] += epot_i;
 
-        if (newton_pair && j >= nlocal) {
-
-          fpair_j = (forcecoul * eps[j] + factor_lj * forcelj) * r2inv;
-          f[j][0] -= delx * fpair_j;
-          f[j][1] -= dely * fpair_j;
-          f[j][2] -= delz * fpair_j;
-        }
-
         if (eflag) {
           if (rsq < cut_coulsq) {
             if (!ncoultablebits || rsq <= tabinnersq)
@@ -212,7 +204,6 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
               table = etable[itable] + fraction * detable[itable];
               ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
             }
-            ecoul *= 0.5;
             if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
           } else
             ecoul = 0.0;
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
index 0c66f52a4f..6fbd8c400c 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
@@ -208,12 +208,6 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
           efield[i][1] += dely * efield_i;
           efield[i][2] += delz * efield_i;
 
-          if (newton_pair && j >= nlocal) {
-            fpair_j = (forcecoul * eps[j] + factor_lj * forcelj) * r2inv;
-            f[j][0] -= delx * fpair_j;
-            f[j][1] -= dely * fpair_j;
-            f[j][2] -= delz * fpair_j;
-          }
         } else {
 
           // separate LJ and Coulombic forces
@@ -223,11 +217,6 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
           f[i][0] += delx * fpair;
           f[i][1] += dely * fpair;
           f[i][2] += delz * fpair;
-          if (newton_pair) {
-            f[j][0] -= delx * fpair;
-            f[j][1] -= dely * fpair;
-            f[j][2] -= delz * fpair;
-          }
 
           fpair_i = (forcecoul * etmp) * r2inv;
           ftmp[i][0] += delx * fpair_i;
@@ -238,13 +227,6 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
           efield[i][0] += delx * efield_i;
           efield[i][1] += dely * efield_i;
           efield[i][2] += delz * efield_i;
-
-          if (newton_pair && j >= nlocal) {
-            fpair_j = (forcecoul * eps[j]) * r2inv;
-            ftmp[j][0] -= delx * fpair_j;
-            ftmp[j][1] -= dely * fpair_j;
-            ftmp[j][2] -= delz * fpair_j;
-          }
         }
 
         if (eflag) {
diff --git a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
index f99f6438ea..0ceacb206d 100644
--- a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
@@ -268,14 +268,6 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag)
 
       epot[i] += epot_i;
 
-      if (newton_pair && j >= nlocal) {
-
-        fpair_j = (force_coul * eps[j] + factor_lj * force_lj) * r2inv;
-        f[j][0] -= delx * fpair_j;
-        f[j][1] -= dely * fpair_j;
-        f[j][2] -= delz * fpair_j;
-      }
-
       if (eflag) {
         if (rsq < cut_coulsq) {
           if (!ncoultablebits || rsq <= tabinnersq)
@@ -284,7 +276,6 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag)
             table = etable[itable] + fraction * detable[itable];
             ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
           }
-          ecoul *= 0.5;
           if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
         } else
           ecoul = 0.0;
diff --git a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
index 8e3880810c..f197a9a3b4 100644
--- a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
@@ -224,12 +224,6 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
         eztmp += delz * efield_i;
         epot[i] += epot_i;
 
-        if (NEWTON_PAIR || j < nlocal) {
-          f[j].x -= delx * fpair;
-          f[j].y -= dely * fpair;
-          f[j].z -= delz * fpair;
-        }
-
         if (EFLAG) {
           if (rsq < cut_coulsq) {
             if (!ncoultablebits || rsq <= tabinnersq)
diff --git a/src/OPENMP/thr_omp.cpp b/src/OPENMP/thr_omp.cpp
index 95392b17a4..cc7efdf603 100644
--- a/src/OPENMP/thr_omp.cpp
+++ b/src/OPENMP/thr_omp.cpp
@@ -588,6 +588,43 @@ void ThrOMP::ev_tally_thr(Pair * const pair, const int i, const int j, const int
   }
 }
 
+/* ----------------------------------------------------------------------
+   tally eng_vdwl and virial into per thread global and per-atom accumulators
+   for full neighbor list. Only tally atom i and also set newton to off.
+------------------------------------------------------------------------- */
+
+void ThrOMP::ev_tally_full_thr(Pair * const pair, const int i, const double evdwl,
+                               const double ecoul, const double fpair, const double delx,
+                               const double dely, const double delz, ThrData * const thr)
+{
+
+  if (pair->eflag_either)
+    e_tally_thr(pair, i, i+1, i, 0, evdwl, ecoul, thr);
+
+  if (pair->vflag_either) {
+    double v[6];
+    v[0] = delx*delx*fpair;
+    v[1] = dely*dely*fpair;
+    v[2] = delz*delz*fpair;
+    v[3] = delx*dely*fpair;
+    v[4] = delx*delz*fpair;
+    v[5] = dely*delz*fpair;
+
+    v_tally_thr(pair, i, i+1, i, 0, v, thr);
+  }
+
+  if (pair->num_tally_compute > 0) {
+    // ev_tally callbacks are not thread safe and thus have to be protected
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+    for (int k=0; k < pair->num_tally_compute; ++k) {
+      Compute *c = pair->list_tally_compute[k];
+      c->pair_tally_callback(i, i+1, i, 0, evdwl, ecoul, fpair, delx, dely, delz);
+    }
+  }
+}
+
 /* ----------------------------------------------------------------------
    tally eng_vdwl and virial into global and per-atom accumulators
    for virial, have delx,dely,delz and fx,fy,fz
diff --git a/src/OPENMP/thr_omp.h b/src/OPENMP/thr_omp.h
index 78d93bd55f..b1ecf93a88 100644
--- a/src/OPENMP/thr_omp.h
+++ b/src/OPENMP/thr_omp.h
@@ -129,6 +129,8 @@ class ThrOMP {
   void ev_tally_thr(Pair *const, const int, const int, const int, const int, const double,
                     const double, const double, const double, const double, const double,
                     ThrData *const);
+  void ev_tally_full_thr(Pair *const, const int, const double, const double, const double,
+                         const double, const double, const double, ThrData *const);
   void ev_tally_xyz_thr(Pair *const, const int, const int, const int, const int, const double,
                         const double, const double, const double, const double, const double,
                         const double, const double, ThrData *const);

From de0b7bf737990bce5228430c276a220c6695ba21 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Fri, 19 Aug 2022 19:25:15 -0500
Subject: [PATCH 300/443] Tweaks to documentation to make it more consistent
 and machine-readable

---
 doc/src/angle_zero.rst             |  5 ++++-
 doc/src/bond_zero.rst              |  5 ++++-
 doc/src/comm_modify.rst            |  2 +-
 doc/src/compute_coord_atom.rst     |  4 ++--
 doc/src/compute_dipole.rst         |  4 ++--
 doc/src/compute_dipole_chunk.rst   |  4 ++--
 doc/src/compute_entropy_atom.rst   |  7 +++----
 doc/src/compute_fabric.rst         |  3 ++-
 doc/src/compute_fep.rst            |  2 +-
 doc/src/compute_modify.rst         | 27 +++++++++++++++------------
 doc/src/compute_pair_local.rst     | 10 +++++-----
 doc/utils/sphinx-config/conf.py.in |  2 +-
 12 files changed, 42 insertions(+), 33 deletions(-)

diff --git a/doc/src/angle_zero.rst b/doc/src/angle_zero.rst
index a0d5a02e1e..c87f686bcb 100644
--- a/doc/src/angle_zero.rst
+++ b/doc/src/angle_zero.rst
@@ -8,7 +8,10 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   angle_style zero *nocoeff*
+   angle_style zero keyword
+
+* zero or more keywords may be appended
+* keyword = *nocoeff*
 
 Examples
 """"""""
diff --git a/doc/src/bond_zero.rst b/doc/src/bond_zero.rst
index bcbbe8a014..cd18e857ef 100644
--- a/doc/src/bond_zero.rst
+++ b/doc/src/bond_zero.rst
@@ -8,7 +8,10 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   bond_style zero [nocoeff]
+   bond_style zero keyword
+
+* zero or more keywords may be appended
+* keyword = *nocoeff*
 
 Examples
 """"""""
diff --git a/doc/src/comm_modify.rst b/doc/src/comm_modify.rst
index bf0c1a5075..d0526b792b 100644
--- a/doc/src/comm_modify.rst
+++ b/doc/src/comm_modify.rst
@@ -11,7 +11,7 @@ Syntax
    comm_modify keyword value ...
 
 * one or more keyword/value pairs may be appended
-* keyword = *mode* or *cutoff* or *cutoff/multi* or *multi/reduce* or *group* or *vel*
+* keyword = *mode* or *cutoff* or *cutoff/multi* or *group* or *reduce/multi* or *vel*
 
   .. parsed-literal::
 
diff --git a/doc/src/compute_coord_atom.rst b/doc/src/compute_coord_atom.rst
index cf50122d64..b8bd29135b 100644
--- a/doc/src/compute_coord_atom.rst
+++ b/doc/src/compute_coord_atom.rst
@@ -19,9 +19,9 @@ Syntax
 
   .. parsed-literal::
 
-     *cutoff* args = cutoff [group group2-ID] typeN
+     *cutoff* args = cutoff [*group* group2-ID] typeN
        cutoff = distance within which to count coordination neighbors (distance units)
-       group *group2-ID* = select group-ID to restrict which atoms to consider for coordination number (optional)
+       *group* group2-ID = select group-ID to restrict which atoms to consider for coordination number (optional)
        typeN = atom type for Nth coordination count (see asterisk form below)
      *orientorder* args = orientorderID threshold
        orientorderID = ID of an orientorder/atom compute
diff --git a/doc/src/compute_dipole.rst b/doc/src/compute_dipole.rst
index ee45dede9f..7fb4b54fab 100644
--- a/doc/src/compute_dipole.rst
+++ b/doc/src/compute_dipole.rst
@@ -8,11 +8,11 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   compute ID group-ID dipole charge-correction
+   compute ID group-ID dipole arg
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * dipole = style name of this compute command
-* charge-correction = *mass* or *geometry*, use COM or geometric center for charged chunk correction (optional)
+* arg = *mass* or *geometry* = use COM or geometric center for charged chunk correction (optional)
 
 Examples
 """"""""
diff --git a/doc/src/compute_dipole_chunk.rst b/doc/src/compute_dipole_chunk.rst
index 16d45b5608..24e6442a63 100644
--- a/doc/src/compute_dipole_chunk.rst
+++ b/doc/src/compute_dipole_chunk.rst
@@ -8,12 +8,12 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   compute ID group-ID dipole/chunk chunkID charge-correction
+   compute ID group-ID dipole/chunk chunkID arg
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * dipole/chunk = style name of this compute command
 * chunkID = ID of :doc:`compute chunk/atom <compute_chunk_atom>` command
-* charge-correction = *mass* or *geometry*, use COM or geometric center for charged chunk correction (optional)
+* arg = *mass* or *geometry* = use COM or geometric center for charged chunk correction (optional)
 
 Examples
 """"""""
diff --git a/doc/src/compute_entropy_atom.rst b/doc/src/compute_entropy_atom.rst
index 83892bcfcb..6539c3e654 100644
--- a/doc/src/compute_entropy_atom.rst
+++ b/doc/src/compute_entropy_atom.rst
@@ -19,11 +19,10 @@ Syntax
 .. parsed-literal::
 
    keyword = *avg* or *local*
-     *avg* values = *yes* or *no* cutoff2
-       *yes* = average the pair entropy over neighbors
-       *no* = do not average the pair entropy over neighbors
+     *avg* args = neigh cutoff2
+       neigh value = *yes* or *no* = whether to average the pair entropy over neighbors
        cutoff2 = cutoff for the averaging over neighbors
-     *local* values = *yes* or *no* = use the local density around each atom to normalize the g(r)
+     *local* arg = *yes* or *no* = use the local density around each atom to normalize the g(r)
 
 Examples
 """"""""
diff --git a/doc/src/compute_fabric.rst b/doc/src/compute_fabric.rst
index b454e67729..f1a5d3d7f9 100644
--- a/doc/src/compute_fabric.rst
+++ b/doc/src/compute_fabric.rst
@@ -8,7 +8,7 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   compute ID group-ID fabric cutoff attribute1 attribute2 ... keyword values ...
+   compute ID group-ID fabric cutoff attribute ... keyword values ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * fabric = style name of this compute command
@@ -20,6 +20,7 @@ Syntax
        *radius* = cutoffs determined based on atom diameters (atom style sphere)
 
 * one or more attributes may be appended
+* attribute = *contact* or *branch* or *force/normal* or *force/tangential*
 
   .. parsed-literal::
 
diff --git a/doc/src/compute_fep.rst b/doc/src/compute_fep.rst
index b31fce5430..b87f369137 100644
--- a/doc/src/compute_fep.rst
+++ b/doc/src/compute_fep.rst
@@ -24,7 +24,7 @@ Syntax
          I,J = type pair(s) to set parameter for
          v_delta = variable with perturbation to apply (in the units of the parameter)
        *atom* args = aparam I v_delta
-         aparam = parameter to perturb
+         aparam = *charge* = parameter to perturb
          I = type to set parameter for
          v_delta = variable with perturbation to apply (in the units of the parameter)
 
diff --git a/doc/src/compute_modify.rst b/doc/src/compute_modify.rst
index a68f3c14e1..32456b2745 100644
--- a/doc/src/compute_modify.rst
+++ b/doc/src/compute_modify.rst
@@ -20,7 +20,7 @@ Syntax
          N = # of extra degrees of freedom to subtract
        *extra* syntax is identical to *extra/dof*, will be disabled at some point
        *dynamic/dof* value = *yes* or *no*
-         yes/no = do or do not re-compute the number of degrees of freedom (DOF) contributing to the temperature
+         yes/no = do or do not re-compute the number of degrees of freedom (dof) contributing to the temperature
        *dynamic* syntax is identical to *dynamic/dof*, will be disabled at some point
 
 Examples
@@ -37,24 +37,27 @@ Description
 Modify one or more parameters of a previously defined compute.  Not
 all compute styles support all parameters.
 
-The *extra/dof* or *extra* keyword refers to how many
-degrees-of-freedom are subtracted (typically from 3N) as a normalizing
+The *extra/dof* or *extra* keyword refers to how many degrees of freedom are
+subtracted (typically from :math:`3N`) as a normalizing
 factor in a temperature computation.  Only computes that compute a
-temperature use this option.  The default is 2 or 3 for :doc:`2d or 3d systems <dimension>` which is a correction factor for an ensemble
-of velocities with zero total linear momentum. For compute
+temperature use this option.  The default is 2 or 3 for
+:doc:`2d or 3d systems <dimension>`, which is a correction factor for an
+ensemble of velocities with zero total linear momentum. For compute
 temp/partial, if one or more velocity components are excluded, the
 value used for *extra* is scaled accordingly. You can use a negative
 number for the *extra* parameter if you need to add
 degrees-of-freedom.  See the :doc:`compute temp/asphere <compute_temp_asphere>` command for an example.
 
 The *dynamic/dof* or *dynamic* keyword determines whether the number
-of atoms N in the compute group and their associated degrees of
-freedom are re-computed each time a temperature is computed.  Only
+of atoms :math:`N` in the compute group and their associated degrees of
+freedom (dof) are re-computed each time a temperature is computed.  Only
 compute styles that calculate a temperature use this option.  By
-default, N and their DOF are assumed to be constant.  If you are
-adding atoms or molecules to the system (see the :doc:`fix pour <fix_pour>`, :doc:`fix deposit <fix_deposit>`, and :doc:`fix gcmc <fix_gcmc>` commands) or expect atoms or molecules to be lost
-(e.g. due to exiting the simulation box or via :doc:`fix evaporate <fix_evaporate>`), then this option should be used to
-insure the temperature is correctly normalized.
+default, :math:`N` and their dof are assumed to be constant.  If you are
+adding atoms or molecules to the system (see the :doc:`fix pour <fix_pour>`,
+:doc:`fix deposit <fix_deposit>`, and :doc:`fix gcmc <fix_gcmc>` commands) or
+expect atoms or molecules to be lost (e.g., due to exiting the simulation box
+or via :doc:`fix evaporate <fix_evaporate>`), then this option should be used
+to ensure the temperature is correctly normalized.
 
 .. note::
 
@@ -75,4 +78,4 @@ Default
 """""""
 
 The option defaults are extra/dof = 2 or 3 for 2d or 3d systems and
-dynamic/dof = no.
+dynamic/dof = *no*.
diff --git a/doc/src/compute_pair_local.rst b/doc/src/compute_pair_local.rst
index 56dc009d55..bcfec11f80 100644
--- a/doc/src/compute_pair_local.rst
+++ b/doc/src/compute_pair_local.rst
@@ -13,7 +13,7 @@ Syntax
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * pair/local = style name of this compute command
 * one or more values may be appended
-* value = *dist* or *dx* or *dy* or *dz* or *eng* or *force* or *fx* or *fy* or *fz* or *pN*
+* value = *dist* or *dx* or *dy* or *dz* or *eng* or *force* or *fx* or *fy* or *fz* or *p1* or *p2* or ...
 
   .. parsed-literal::
 
@@ -22,7 +22,7 @@ Syntax
        *eng* = pairwise energy
        *force* = pairwise force
        *fx*,\ *fy*,\ *fz* = components of pairwise force
-       *pN* = pair style specific quantities for allowed N values
+       *p1*, *p2*, ... = pair style specific quantities for allowed N values
 
 * zero or more keyword/arg pairs may be appended
 * keyword = *cutoff*
@@ -69,9 +69,9 @@ force.  The values *fx*, *fy*, and *fz* are the :math:`(x,y,z)` components of
 *force* on atom I.
 
 A pair style may define additional pairwise quantities which can be
-accessed as *p1* to *pN*, where :math:`N` is defined by the pair style.  Most
-pair styles do not define any additional quantities, so :math:`N = 0`.  An
-example of ones that do are the :doc:`granular pair styles <pair_gran>`
+accessed as *p1* to *pN*, where :math:`N` is defined by the pair style.
+Most pair styles do not define any additional quantities, so :math:`N = 0`.
+An example of ones that do are the :doc:`granular pair styles <pair_gran>`
 which calculate the tangential force between two particles and return
 its components and magnitude acting on atom :math:`I` for
 :math:`N \in \{1,2,3,4\}`.  See individual pair styles for details.
diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in
index 6b95da5a7e..c89aa8b4ae 100644
--- a/doc/utils/sphinx-config/conf.py.in
+++ b/doc/utils/sphinx-config/conf.py.in
@@ -385,7 +385,7 @@ from sphinx.highlighting import lexers
 
 lexers['LAMMPS'] = LAMMPSLexer.LAMMPSLexer(startinline=True)
 
-sys.path.append(LAMMPS_PYTHON_DIR)
+sys.path.insert(1,LAMMPS_PYTHON_DIR)
 
 # avoid syntax highlighting in blocks that don't specify language
 highlight_language = 'none'

From 1d25379ad07ea98cbea0da0d4e43326515ebd0d5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 19 Aug 2022 22:30:49 -0400
Subject: [PATCH 301/443] synchronize code between DIELECTRIC package and
 OPENMP versions

---
 src/DIELECTRIC/pair_coul_cut_dielectric.cpp   |  4 +--
 src/DIELECTRIC/pair_coul_long_dielectric.cpp  | 19 ++++++-------
 .../pair_lj_cut_coul_long_dielectric.cpp      |  5 ++--
 .../pair_lj_cut_coul_long_dielectric_omp.cpp  | 28 ++++++++++---------
 4 files changed, 28 insertions(+), 28 deletions(-)

diff --git a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
index 7c6c4cd11e..82341b6fac 100644
--- a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
@@ -35,9 +35,9 @@ static constexpr double EPSILON = 1.0e-6;
 
 /* ---------------------------------------------------------------------- */
 
-PairCoulCutDielectric::PairCoulCutDielectric(LAMMPS *_lmp) : PairCoulCut(_lmp)
+PairCoulCutDielectric::PairCoulCutDielectric(LAMMPS *_lmp) :
+ PairCoulCut(_lmp), efield(nullptr)
 {
-  efield = nullptr;
   nmax = 0;
 }
 
diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
index ddfff752f4..091f7de401 100644
--- a/src/DIELECTRIC/pair_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
@@ -36,9 +36,9 @@ using MathConst::MY_PIS;
 
 /* ---------------------------------------------------------------------- */
 
-PairCoulLongDielectric::PairCoulLongDielectric(LAMMPS *_lmp) : PairCoulLong(_lmp)
+PairCoulLongDielectric::PairCoulLongDielectric(LAMMPS *_lmp) :
+ PairCoulLong(_lmp), efield(nullptr)
 {
-  efield = nullptr;
   nmax = 0;
 }
 
@@ -57,13 +57,9 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, ecoul;
   double fpair_i, fpair_j;
   double fraction, table;
-  double r, r2inv, forcecoul, factor_coul;
+  double r, rsq, r2inv, forcecoul, factor_coul;
   double grij, expm2, prefactor, t, erfc, prefactorE, efield_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
-  double rsq;
-
-  ecoul = 0.0;
-  ev_init(eflag, vflag);
 
   if (atom->nmax > nmax) {
     memory->destroy(efield);
@@ -71,17 +67,19 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
     memory->create(efield, nmax, 3, "pair:efield");
   }
 
+  ecoul = 0.0;
+  ev_init(eflag, vflag);
+
   double **x = atom->x;
   double **f = atom->f;
   double *q = atom->q;
+  double *eps = atom->epsilon;
   double **norm = atom->mu;
   double *curvature = atom->curvature;
   double *area = atom->area;
-  double *eps = atom->epsilon;
   int *type = atom->type;
   int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
@@ -103,6 +101,7 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
     jnum = numneigh[i];
 
     // self term Eq. (55) for I_{ii} and Eq. (52) and in Barros et al
+
     double curvature_threshold = sqrt(area[i]);
     if (curvature[i] < curvature_threshold) {
       double sf = curvature[i] / (4.0 * MY_PIS * curvature_threshold) * area[i] * q[i];
@@ -177,7 +176,7 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
             ecoul = scale[itype][jtype] * qtmp * q[j] * (etmp + eps[j]) * table;
           }
           if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
-        }
+        } else ecoul = 0.0;
 
         if (evflag) ev_tally_full(i, 0.0, ecoul, fpair_i, delx, dely, delz);
       }
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
index 8c6b854b1d..c233d9982a 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
@@ -63,10 +63,9 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
   double fpair_i, fpair_j;
   double fraction, table;
-  double r, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
+  double r, rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
   double grij, expm2, prefactor, t, erfc, prefactorE, efield_i, epot_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
-  double rsq;
 
   evdwl = ecoul = 0.0;
   ev_init(eflag, vflag);
@@ -123,7 +122,7 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
       efield[i][0] = efield[i][1] = efield[i][2] = 0;
     }
 
-    epot[i] = 0;
+    epot[i] = 0.0;
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
diff --git a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
index f197a9a3b4..24f5dc6925 100644
--- a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
@@ -32,6 +32,8 @@ using namespace LAMMPS_NS;
 using namespace EwaldConst;
 using MathConst::MY_PIS;
 
+static constexpr double EPSILON = 1.0e-6;
+
 /* ---------------------------------------------------------------------- */
 
 PairLJCutCoulLongDielectricOMP::PairLJCutCoulLongDielectricOMP(LAMMPS *_lmp) :
@@ -98,7 +100,7 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
 void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const thr)
 {
   int i, j, ii, jj, jnum, itype, jtype, itable;
-  double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair;
+  double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair_i;
   double fraction, table;
   double r, rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
   double grij, expm2, prefactor, t, erfc, prefactorE, efield_i, epot_i;
@@ -152,6 +154,8 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
       efield[i][0] = efield[i][1] = efield[i][2] = 0;
     }
 
+    epot[i] = 0.0;
+
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       factor_lj = special_lj[sbmask(j)];
@@ -166,10 +170,11 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
 
       if (rsq < cutsq[itype][jtype]) {
         r2inv = 1.0 / rsq;
+        r = sqrt(rsq);
 
-        if (rsq < cut_coulsq) {
+        if (rsq < cut_coulsq && rsq > EPSILON) {
           if (!ncoultablebits || rsq <= tabinnersq) {
-            r = sqrt(rsq);
+
             grij = g_ewald * r;
             expm2 = exp(-grij * grij);
             t = 1.0 / (1.0 + EWALD_P * grij);
@@ -182,7 +187,6 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
             efield_i = prefactorE * (erfc + EWALD_F * grij * expm2);
             if (factor_coul < 1.0) efield_i -= (1.0 - factor_coul) * prefactorE;
             epot_i = efield_i;
-
           } else {
             union_int_float_t rsq_lookup;
             rsq_lookup.f = rsq;
@@ -191,7 +195,7 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
             fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
             table = ftable[itable] + fraction * dftable[itable];
             forcecoul = qtmp * q[j] * table;
-            efield_i = q[j] * table / qqrd2e;
+            efield_i = q[j] * table;
             if (factor_coul < 1.0) {
               table = ctable[itable] + fraction * dctable[itable];
               prefactor = qtmp * q[j] * table;
@@ -208,20 +212,19 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
         if (rsq < cut_ljsq[itype][jtype]) {
           r6inv = r2inv * r2inv * r2inv;
           forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]);
-          forcelj *= factor_lj;
         } else
           forcelj = 0.0;
 
-        fpair = (forcecoul + forcelj) * r2inv;
-
-        fxtmp += delx * fpair;
-        fytmp += dely * fpair;
-        fztmp += delz * fpair;
+        fpair_i = (forcecoul * etmp + factor_lj * forcelj) * r2inv;
+        fxtmp += delx * fpair_i;
+        fytmp += dely * fpair_i;
+        fztmp += delz * fpair_i;
 
         efield_i *= (etmp * r2inv);
         extmp += delx * efield_i;
         eytmp += dely * efield_i;
         eztmp += delz * efield_i;
+
         epot[i] += epot_i;
 
         if (EFLAG) {
@@ -243,8 +246,7 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
             evdwl = 0.0;
         }
 
-        if (EVFLAG)
-          ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, ecoul, fpair, delx, dely, delz, thr);
+        if (EVFLAG) ev_tally_full_thr(this, i, evdwl, ecoul, fpair_i, delx, dely, delz, thr);
       }
     }
     f[i].x += fxtmp;

From 2259947d5230406b481e5fd4a1bf72bb15adbb6d Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Fri, 19 Aug 2022 23:49:44 -0500
Subject: [PATCH 302/443] Edits to documentation files for consistency and math

---
 doc/src/create_atoms.rst   |  91 +++++++-------
 doc/src/create_bonds.rst   |  73 +++++------
 doc/src/create_box.rst     |  70 ++++++-----
 doc/src/delete_atoms.rst   |  18 +--
 doc/src/delete_bonds.rst   |  60 ++++-----
 doc/src/dielectric.rst     |   6 +-
 doc/src/dihedral_coeff.rst |  20 +--
 doc/src/dihedral_style.rst |  19 +--
 doc/src/dimension.rst      |   2 +-
 doc/src/displace_atoms.rst |  30 ++---
 doc/src/dump.rst           | 251 ++++++++++++++++++-------------------
 doc/src/dump_modify.rst    | 181 +++++++++++++-------------
 12 files changed, 416 insertions(+), 405 deletions(-)

diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst
index 3834fbb71f..489d4fa5d1 100644
--- a/doc/src/create_atoms.rst
+++ b/doc/src/create_atoms.rst
@@ -95,16 +95,16 @@ typically created via the :doc:`create_box <create_box>` command.
 Before using this command, a lattice must also be defined using the
 :doc:`lattice <lattice>` command, unless you specify the *single* style
 with units = box or the *random* style.  For the remainder of this doc
-page, a created atom or molecule is referred to as a "particle".
+page, a created atom or molecule is referred to as a "particle."
 
 If created particles are individual atoms, they are assigned the
 specified atom *type*, though this can be altered via the *basis*
 keyword as discussed below.  If molecules are being created, the type
 of each atom in the created molecule is specified in the file read by
 the :doc:`molecule <molecule>` command, and those values are added to
-the specified atom *type*\ .  E.g. if *type* = 2, and the file specifies
-atom types 1,2,3, then each created molecule will have atom types
-3,4,5.
+the specified atom *type* (e.g., if *type* = 2 and the file specifies
+atom types 1, 2, and 3, then each created molecule will have atom types
+3, 4, and 5).
 
 For the *box* style, the create_atoms command fills the entire
 simulation box with particles on the lattice.  If your simulation box
@@ -204,7 +204,7 @@ all requested *N* particles, a warning will be output.
 
 If the *region-ID* argument is specified as NULL, then the randomly
 created particles will be anywhere in the simulation box.  If a
-*region-ID* is specified, a geometric volume is filled which is both
+*region-ID* is specified, a geometric volume is filled that is both
 inside the simulation box and is also consistent with the region
 volume.  See the :doc:`region <region>` command for details.  Note
 that a region can be specified so that its "volume" is either inside
@@ -219,7 +219,7 @@ interleaving the create_atoms command with :doc:`lattice <lattice>`
 commands specifying different orientations.
 
 When this command is used, care should be taken to insure the
-resulting system does not contain particles which are highly
+resulting system does not contain particles that are highly
 overlapped.  Such overlaps will cause many interatomic potentials to
 compute huge energies and forces, leading to bad dynamics.  There are
 several strategies to avoid this problem:
@@ -291,7 +291,7 @@ and inserts all molecules at a specified orientation.
    optional keywords allowed by the :doc:`create_box <create_box>` command
    for extra bonds (angles,etc) or extra special neighbors.  This is
    because by default, the :doc:`create_box <create_box>` command sets up a
-   non-molecular system which does not allow molecules to be added.
+   non-molecular system that does not allow molecules to be added.
 
 ----------
 
@@ -308,11 +308,11 @@ The *ratio* and *subset* keywords can be used in conjunction with the
 *box* or *region* styles to limit the total number of particles
 inserted.  The lattice defines a set of *Nlatt* eligible sites for
 inserting particles, which may be limited by the *region* style or the
-*var* and *set* keywords.  For the *ratio* keyword only the specified
-fraction of them (0 <= *frac* <= 1) will be assigned particles.  For
-the *subset* keyword only the specified *Nsubset* of them will be
+*var* and *set* keywords.  For the *ratio* keyword, only the specified
+fraction of them (:math:`0 \le f \le 1`) will be assigned particles.
+For the *subset* keyword only the specified *Nsubset* of them will be
 assigned particles.  In both cases the assigned lattice sites are
-chosen randomly.  An iterative algorithm is used which insures the
+chosen randomly.  An iterative algorithm is used that insures the
 correct number of particles are inserted, in a perfectly random
 fashion.  Which lattice sites are selected will change with the number
 of processors used.
@@ -327,23 +327,23 @@ The *var* and *set* keywords can be used together to provide a
 criterion for accepting or rejecting the addition of an individual
 atom, based on its coordinates.  They apply to all styles except
 *single*.  The *name* specified for the *var* keyword is the name of
-an :doc:`equal-style variable <variable>` which should evaluate to a
-zero or non-zero value based on one or two or three variables which
-will store the x, y, or z coordinates of an atom (one variable per
+an :doc:`equal-style variable <variable>` that should evaluate to a
+zero or non-zero value based on one or two or three variables that
+will store the *x*, *y*, or *z* coordinates of an atom (one variable per
 coordinate).  If used, these other variables must be
 :doc:`internal-style variables <variable>` defined in the input
 script; their initial numeric value can be anything.  They must be
 internal-style variables, because this command resets their values
 directly.  The *set* keyword is used to identify the names of these
-other variables, one variable for the x-coordinate of a created atom,
-one for y, and one for z.
+other variables, one variable for the *x*-coordinate of a created atom,
+one for *y*, and one for *z*.
 
 .. figure:: img/sinusoid.jpg
             :figwidth: 50%
             :align: right
             :target: _images/sinusoid.jpg
 
-When an atom is created, its x,y,z coordinates become the values for
+When an atom is created, its :math:`(x,y,z)` coordinates become the values for
 any *set* variable that is defined.  The *var* variable is then
 evaluated.  If the returned value is 0.0, the atom is not created.  If
 it is non-zero, the atom is created.
@@ -352,8 +352,8 @@ As an example, these commands can be used in a 2d simulation, to
 create a sinusoidal surface.  Note that the surface is "rough" due to
 individual lattice points being "above" or "below" the mathematical
 expression for the sinusoidal curve.  If a finer lattice were used,
-the sinusoid would appear to be "smoother".  Also note the use of the
-"xlat" and "ylat" :doc:`thermo_style <thermo_style>` keywords which
+the sinusoid would appear to be "smoother."  Also note the use of the
+"xlat" and "ylat" :doc:`thermo_style <thermo_style>` keywords, which
 converts lattice spacings to distance.
 
 .. only:: html
@@ -379,7 +379,7 @@ converts lattice spacings to distance.
 
 The *rotate* keyword allows specification of the orientation
 at which molecules are inserted.  The axis of rotation is
-determined by the rotation vector (Rx,Ry,Rz) that goes through the
+determined by the rotation vector :math:`(R_x,R_y,R_z)` that goes through the
 insertion point.  The specified *theta* determines the angle of
 rotation around that axis.  Note that the direction of rotation for
 the atoms around the rotation axis is consistent with the right-hand
@@ -388,7 +388,7 @@ wrap around the axis in the direction of rotation.
 
 The *radscale* keyword only applies to the *mesh* style and adjusts the
 radius of created particles (see above), provided this is supported by
-the atom style.  Its value is a prefactor (must be > 0.0, default is
+the atom style.  Its value is a prefactor (must be :math:`>` 0.0, default is
 1.0) that is applied to the atom radius inferred from the size of the
 individual triangles in the triangle mesh that the particle corresponds
 to.
@@ -406,12 +406,12 @@ non-overlapping criterion.
 
 .. note::
 
-   Checking for overlaps is a costly O(N(N+M)) operation for inserting
-   *N* new particles into a system with *M* existing particles.  This
-   is because distances to all *M* existing particles are computed for
+   Checking for overlaps is a costly :math:`\mathcal{O}(N(N+M))` operation for
+   inserting *N* new particles into a system with *M* existing particles.
+   This is because distances to all *M* existing particles are computed for
    each new particle that is added.  Thus the intended use of this
    keyword is to add relatively small numbers of particles to systems
-   which remain at a relatively low density even after the new
+   that remain at a relatively low density even after the new
    particles are created.  Careful use of the *maxtry* keyword in
    combination with *overlap* is recommended.  See the discussion
    above about systems with overlapped particles for alternate
@@ -422,7 +422,7 @@ the number of attempts to generate valid coordinates for a single new
 particle that satisfy all requirements imposed by the *region*, *var*,
 and *overlap* keywords.  The default is 10 attempts per particle
 before the loop over the requested *N* particles advances to the next
-particle.  Note that if insertion success is unlikely (e.g. inserting
+particle.  Note that if insertion success is unlikely (e.g., inserting
 new particles into a dense system using the *overlap* keyword),
 setting the *maxtry* keyword to a large value may result in this
 command running for a long time.
@@ -447,7 +447,7 @@ Here is an example for the *random* style using these commands
 to produce a system as shown in the image with 1520 particles (out of
 2000 requested) that are moderately dense and which have no overlaps
 sufficient to prevent the LJ pair_style from running properly (because
-the overlap criterion = 1.0).  The create_atoms command ran for 0.3 s
+the overlap criterion is 1.0).  The create_atoms command ran for 0.3 s
 on a single CPU core.
 
 .. only:: html
@@ -460,9 +460,9 @@ The *units* keyword determines the meaning of the distance units used
 to specify the coordinates of the one particle created by the *single*
 style, or the overlap distance *Doverlap* by the *overlap* keyword.  A
 *box* value selects standard distance units as defined by the
-:doc:`units <units>` command, e.g. Angstroms for units = real or
-metal.  A *lattice* value means the distance units are in lattice
-spacings.
+:doc:`units <units>` command (e.g., :math:`\mathrm{\mathring{A}}` for
+units = *real* or *metal*\ .  A *lattice* value means the distance units are in
+lattice spacings.
 
 ----------
 
@@ -471,15 +471,15 @@ collection of created atoms are assigned consecutive IDs that start
 immediately following the largest atom ID existing before the
 create_atoms command was invoked.  This is done by the processor's
 communicating the number of atoms they each own, the first processor
-numbering its atoms from 1 to N1, the second processor from N1+1 to
-N2, etc.  Where N1 = number of atoms owned by the first processor, N2
-= number owned by the second processor, etc.  Thus when the same
-simulation is performed on different numbers of processors, there is
-no guarantee a particular created atom will be assigned the same ID in
-both simulations.  If molecules are being created, molecule IDs are
-assigned to created molecules in a similar fashion.
+numbering its atoms from :math:`1` to :math:`N_1`, the second processor from
+:math:`N_1+1` to :math:`N_2`, and so on, where :math:`N_1` is the number of
+atoms owned by the first processor, :math:`N_2` is the number owned by the
+second processor, and so forth.  Thus, when the same simulation is performed on
+different numbers of processors, there is no guarantee a particular created
+atom will be assigned the same ID in both simulations.  If molecules are being
+created, molecule IDs are assigned to created molecules in a similar fashion.
 
-Aside from their ID, atom type, and xyz position, other properties of
+Aside from their ID, atom type, and :math:`xyz` position, other properties of
 created atoms are set to default values, depending on which quantities
 are defined by the chosen :doc:`atom style <atom_style>`.  See the
 :doc:`atom style <atom_style>` command for more details.  See the
@@ -500,17 +500,17 @@ how to change these values.
 
 If molecules are being created, these defaults can be overridden by
 values specified in the file read by the :doc:`molecule <molecule>`
-command.  E.g. the file typically defines bonds (angles,etc) between
+command. That is, the file typically defines bonds (angles, etc.) between
 atoms in the molecule, and can optionally define charges on each atom.
 
 Note that the *sphere* atom style sets the default particle diameter to
 1.0 as well as the density.  This means the mass for the particle is not
-1.0, but is PI/6 \* diameter\^3 = 0.5236.  When using the *mesh* style,
-the particle diameter is adjusted from the size of the individual
-triangles in the triangle mesh.
+1.0, but is :math:`\frac{\pi}{6} d^3 = 0.5236`, where :math:`d` is the
+diameter.  When using the *mesh* style, the particle diameter is adjusted from
+the size of the individual triangles in the triangle mesh.
 
 Note that the *ellipsoid* atom style sets the default particle shape
-to (0.0 0.0 0.0) and the density to 1.0 which means it is a point
+to (0.0 0.0 0.0) and the density to 1.0, which means it is a point
 particle, not an ellipsoid, and has a mass of 1.0.
 
 Note that the *peri* style sets the default volume and density to 1.0
@@ -533,8 +533,9 @@ the z-direction for a 2d model.
 Related commands
 """"""""""""""""
 
-:doc:`lattice <lattice>`, :doc:`region <region>`, :doc:`create_box <create_box>`,
-:doc:`read_data <read_data>`, :doc:`read_restart <read_restart>`
+:doc:`lattice <lattice>`, :doc:`region <region>`,
+:doc:`create_box <create_box>`, :doc:`read_data <read_data>`,
+:doc:`read_restart <read_restart>`
 
 Default
 """""""
diff --git a/doc/src/create_bonds.rst b/doc/src/create_bonds.rst
index 1f468dd42a..b42d55b246 100644
--- a/doc/src/create_bonds.rst
+++ b/doc/src/create_bonds.rst
@@ -67,20 +67,20 @@ the :doc:`bond_style <bond_style>`, :doc:`bond_coeff <bond_coeff>`,
 :doc:`dihedral_coeff <dihedral_coeff>`, :doc:`improper_style <improper_style>`,
 :doc:`improper_coeff <improper_coeff>` commands.
 
-The *many* style is useful for adding bonds to a system, e.g. between
-nearest neighbors in a lattice of atoms, without having to enumerate
+The *many* style is useful for adding bonds to a system (e.g., between
+nearest neighbors in a lattice of atoms) without having to enumerate
 all the bonds in the data file read by the :doc:`read_data <read_data>`
 command.
 
-The *single* styles are useful for adding bonds, angles, dihedrals, impropers
-to a system incrementally, then continuing a simulation.
+The *single* styles are useful for adding bonds, angles, dihedrals, and
+impropers to a system incrementally, then continuing a simulation.
 
-Note that this command does not auto-create any angle, dihedral or improper
-interactions when a bond is added.  Nor does it auto-create any bonds
-when an angle, dihedral or improper is added.  Or auto-create any angles when a
-dihedral or improper is added.  Thus the flexibility of this command is limited.
-It can be used several times to create different types of bond at
-different distances.  But it cannot typically auto-create all the
+Note that this command does not auto-create any angle, dihedral, or improper
+interactions when a bond is added, nor does it auto-create any bonds
+when an angle, dihedral, or improper is added.  It also will not auto-create
+any angles when a dihedral or improper is added.  Thus, the flexibility of this
+command is limited.  It can be used several times to create different types of
+bond at different distances, but it cannot typically auto-create all the
 bonds or angles or dihedrals or impropers that would normally be defined in a
 data file for a complex system of molecules.
 
@@ -88,36 +88,37 @@ data file for a complex system of molecules.
 
    If the system has no bonds (angles, dihedrals, impropers) to begin with,
    or if more bonds per atom are being added than currently exist, then you
-   must insure that the number of bond types and the maximum number of
-   bonds per atom are set to large enough values.  And similarly for
-   angles, dihedrals and impropers.  Otherwise an error may occur when too many
+   must ensure that the number of bond types and the maximum number of
+   bonds per atom are set to large enough values, and similarly for
+   angles, dihedrals, and impropers, otherwise an error may occur when too many
    bonds (angles, dihedrals, impropers) are added to an atom.  If the
    :doc:`read_data <read_data>` command is used to define the system, these
    parameters can be set via the "bond types" and "extra bond per atom"
    fields in the header section of the data file.  If the
    :doc:`create_box <create_box>` command is used to define the system,
-   these 2 parameters can be set via its optional "bond/types" and
-   "extra/bond/per/atom" arguments.  And similarly for angles, dihedrals and
-   impropers.  See the doc pages for these 2 commands for details.
+   these two parameters can be set via its optional *bond/types* and
+   *extra/bond/per/atom* arguments, and similarly for angles, dihedrals, and
+   impropers.  See the doc pages for these two commands for details.
 
 ----------
 
-The *many* style will create bonds between pairs of atoms I,J where I
-is in one of the two specified groups, and J is in the other.  The two
-groups can be the same, e.g. group "all".  The created bonds will be
-of bond type *btype*, where *btype* must be a value between 1 and the
+The *many* style will create bonds between pairs of atoms :math:`I,J`,
+where :math:`I` is in one of the two specified groups and :math:`J` is in the
+other.  The two groups can be the same (e.g., group "all").  The created bonds
+will be of bond type *btype*, where *btype* must be a value between 1 and the
 number of bond types defined.
 
-For a bond to be created, an I,J pair of atoms must be a distance D
-apart such that *rmin* <= D <= *rmax*\ .
+For a bond to be created, an :math:`I,J` pair of atoms must be a distance
+:math:`D` apart such that :math:`r_\text{min} \le D \le r_\text{max}`.
 
 The following settings must have been made in an input script before
 this style is used:
 
-* special_bonds weight for 1-2 interactions must be 0.0
+* special_bonds weight for 1--2 interactions must be 0.0
 * a :doc:`pair_style <pair_style>` must be defined
 * no :doc:`kspace_style <kspace_style>` defined
-* minimum :doc:`pair_style <pair_style>` cutoff + :doc:`neighbor <neighbor>` skin >= *rmax*
+* minimum :doc:`pair_style <pair_style>` cutoff + :doc:`neighbor <neighbor>`
+  skin :math:`\ge r_\text{max}`
 
 These settings are required so that a neighbor list can be created to
 search for nearby atoms.  Pairs of atoms that are already bonded
@@ -127,12 +128,12 @@ a distance that encompasses the *rmax* for new bonds to create.
 
 .. note::
 
-   If you want to create bonds between pairs of 1-3 or 1-4 atoms in
+   If you want to create bonds between pairs of 1--3 or 1--4 atoms in
    the current bond topology, then you need to use :doc:`special_bonds
    lj 0 1 1 <special_bonds>` to insure those pairs appear in the
    neighbor list.  They will not appear with the default special_bonds
-   settings which are zero for 1-2, 1-3, and 1-4 atoms.  1-3 or 1-4
-   atoms are those which are 2 hops or 3 hops apart in the bond
+   settings, which are zero for 1--2, 1--3, and 1--4 atoms.  1--3 or 1--4
+   atoms are those which are two hops or three hops apart in the bond
    topology.
 
 An additional requirement for this style is that your system must be
@@ -145,7 +146,7 @@ neighbor list requires initialization and setup of a simulation,
 similar to what a :doc:`run <run>` command would require.
 
 Note that you can change any of these settings after this command
-executes, e.g. if you wish to use long-range Coulombic interactions
+executes (e.g., if you wish to use long-range Coulombic interactions)
 via the :doc:`kspace_style <kspace_style>` command for your subsequent
 simulation.
 
@@ -158,8 +159,8 @@ between 1 and the number of bond types defined.
 The *single/angle* style creates a single angle of type *atype*
 between three atoms with IDs *aatom1*, *aatom2*, and *aatom3*\ .  The
 ordering of the atoms is the same as in the *Angles* section of a data
-file read by the :doc:`read_data <read_data>` command.  I.e. the 3 atoms are
-ordered linearly within the angle; the central atom is *aatom2*\ .
+file read by the :doc:`read_data <read_data>` command (i.e., the three atoms
+are ordered linearly within the angle; the central atom is *aatom2*).
 *Atype* must be a value between 1 and the number of angle types
 defined.
 
@@ -180,14 +181,14 @@ the number of improper types defined.
 ----------
 
 The keyword *special* controls whether an internal list of special
-bonds is created after one or more bonds, or a single angle, dihedral or
+bonds is created after one or more bonds, or a single angle, dihedral, or
 improper is added to the system.
 
 The default value is *yes*\ .  A value of *no* cannot be used
 with the *many* style.
 
 This is an expensive operation since the bond topology for the system
-must be walked to find all 1-2, 1-3, 1-4 interactions to store in an
+must be walked to find all 1--2, 1--3, and 1--4 interactions to store in an
 internal list, which is used when pairwise interactions are weighted;
 see the :doc:`special_bonds <special_bonds>` command for details.
 
@@ -204,10 +205,10 @@ bond (or angle, or dihedral, or improper) is added:
    create_bonds single/bond 5 17 386 special no
    create_bonds single/bond 4 112 183 special yes
 
-Note that you MUST insure the internal list is re-built after the last
-bond (angle, dihedral, improper) is added, before performing a simulation.
-Otherwise pairwise interactions will not be properly excluded or
-weighted.  LAMMPS does NOT check that you have done this correctly.
+Note that you **must** ensure the internal list is rebuilt after the last
+bond (angle, dihedral, improper) is added, *before* performing a simulation.
+Otherwise, pairwise interactions will not be properly excluded or
+weighted.  LAMMPS does **not** check that you have done this correctly.
 
 ----------
 
diff --git a/doc/src/create_box.rst b/doc/src/create_box.rst
index aa01be43cd..889a57605d 100644
--- a/doc/src/create_box.rst
+++ b/doc/src/create_box.rst
@@ -50,28 +50,33 @@ The argument N is the number of atom types that will be used in the
 simulation.
 
 If the region is not of style *prism*, then LAMMPS encloses the region
-(block, sphere, etc) with an axis-aligned orthogonal bounding box
+(block, sphere, etc.) with an axis-aligned orthogonal bounding box
 which becomes the simulation domain.
 
 If the region is of style *prism*, LAMMPS creates a non-orthogonal
 simulation domain shaped as a parallelepiped with triclinic symmetry.
 As defined by the :doc:`region prism <region>` command, the
-parallelepiped has its "origin" at (xlo,ylo,zlo) and is defined by 3
-edge vectors starting from the origin given by A = (xhi-xlo,0,0); B =
-(xy,yhi-ylo,0); C = (xz,yz,zhi-zlo).  *Xy,xz,yz* can be 0.0 or
+parallelepiped has its "origin" at (xlo,ylo,zlo) and is defined by three
+edge vectors starting from the origin given by
+:math:`\vec a = (x_\text{hi}-x_\text{lo},0,0)`;
+:math:`\vec b = (xy,y_\text{hi}-y_\text{lo},0)`; and
+:math:`\vec c = (xz,yz,z_\text{hi}-z_\text{lo})`.
+The parameters *xy*\ , *xz*\ , and *yz* can be 0.0 or
 positive or negative values and are called "tilt factors" because they
 are the amount of displacement applied to faces of an originally
 orthogonal box to transform it into the parallelepiped.
 
 By default, a *prism* region used with the create_box command must
-have tilt factors (xy,xz,yz) that do not skew the box more than half
-the distance of the parallel box length.  For example, if xlo = 2 and
-xhi = 12, then the x box length is 10 and the xy tilt factor must be
-between -5 and 5.  Similarly, both xz and yz must be between
--(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is not a limitation,
-since if the maximum tilt factor is 5 (as in this example), then
-configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
-geometrically equivalent.  If you wish to define a box with tilt
+have tilt factors :math:`(xy,xz,yz)` that do not skew the box more than half
+the distance of the parallel box length.  For example, if
+:math:`x_\text{lo} = 2` and :math:`x_\text{hi} = 12`, then the :math:`x`
+box length is 10 and the :math:`xy` tilt factor must be between :math:`-5` and
+:math:`5`.  Similarly, both :math:`xz` and :math:`yz` must be between
+:math:`-(x_\text{hi}-x_\text{lo})/2` and :math:`+(y_\text{hi}-y_\text{lo})/2`.
+Note that this is not a limitation, since if the maximum tilt factor is 5 (as
+in this example), then configurations with tilt :math:`= \dots, -15`,
+:math:`-5`, :math:`5`, :math:`15`, :math:`25, \dots`
+are all geometrically equivalent.  If you wish to define a box with tilt
 factors that exceed these limits, you can use the :doc:`box tilt <box>`
 command, with a setting of *large*\ ; a setting of *small* is the
 default.
@@ -81,18 +86,19 @@ geometric description of triclinic boxes, as defined by LAMMPS, and
 how to transform these parameters to and from other commonly used
 triclinic representations.
 
-When a prism region is used, the simulation domain should normally be
-periodic in the dimension that the tilt is applied to, which is given
-by the second dimension of the tilt factor (e.g. y for xy tilt).  This
-is so that pairs of atoms interacting across that boundary will have
-one of them shifted by the tilt factor.  Periodicity is set by the
-:doc:`boundary <boundary>` command.  For example, if the xy tilt factor
-is non-zero, then the y dimension should be periodic.  Similarly, the
-z dimension should be periodic if xz or yz is non-zero.  LAMMPS does
-not require this periodicity, but you may lose atoms if this is not
+When a prism region is used, the simulation domain should normally be periodic
+in the dimension that the tilt is applied to, which is given by the second
+dimension of the tilt factor (e.g., :math:`y` for :math:`xy` tilt).  This is so
+that pairs of atoms interacting across that boundary will have one of them
+shifted by the tilt factor.  Periodicity is set by the
+:doc:`boundary <boundary>` command.  For example, if the :math:`xy` tilt factor
+is non-zero, then the :math:`y` dimension should be periodic.  Similarly, the
+:math:`z` dimension should be periodic if :math:`xz` or :math:`yz` is non-zero.
+LAMMPS does not require this periodicity, but you may lose atoms if this is not
 the case.
 
-Also note that if your simulation will tilt the box, e.g. via the :doc:`fix deform <fix_deform>` command, the simulation box must be setup to
+Note that if your simulation will tilt the box (e.g., via the
+:doc:`fix deform <fix_deform>` command), the simulation box must be set up to
 be triclinic, even if the tilt factors are initially 0.0.  You can
 also change an orthogonal box to a triclinic box or vice versa by
 using the :doc:`change box <change_box>` command with its *ortho* and
@@ -103,11 +109,11 @@ using the :doc:`change box <change_box>` command with its *ortho* and
    If the system is non-periodic (in a dimension), then you should
    not make the lo/hi box dimensions (as defined in your
    :doc:`region <region>` command) radically smaller/larger than the extent
-   of the atoms you eventually plan to create, e.g. via the
-   :doc:`create_atoms <create_atoms>` command.  For example, if your atoms
-   extend from 0 to 50, you should not specify the box bounds as -10000
-   and 10000. This is because as described above, LAMMPS uses the
-   specified box size to layout the 3d grid of processors.  A huge
+   of the atoms you eventually plan to create (e.g., via the
+   :doc:`create_atoms <create_atoms>` command).  For example, if your atoms
+   extend from 0 to 50, you should not specify the box bounds as :math:`-10000`
+   and :math:`10000`. This is because as described above, LAMMPS uses the
+   specified box size to lay out the 3d grid of processors.  A huge
    (mostly empty) box will be sub-optimal for performance when using
    "fixed" boundary conditions (see the :doc:`boundary <boundary>`
    command).  When using "shrink-wrap" boundary conditions (see the
@@ -119,23 +125,25 @@ using the :doc:`change box <change_box>` command with its *ortho* and
 
 The optional keywords can be used to create a system that allows for
 bond (angle, dihedral, improper) interactions, or for molecules with
-special 1-2,1-3,1-4 neighbors to be added later.  These optional
+special 1--2, 1--3, or 1--4 neighbors to be added later.  These optional
 keywords serve the same purpose as the analogous keywords that can be
 used in a data file which are recognized by the
 :doc:`read_data <read_data>` command when it sets up a system.
 
 Note that if these keywords are not used, then the create_box command
 creates an atomic (non-molecular) simulation that does not allow bonds
-between pairs of atoms to be defined, or a :doc:`bond potential <bond_style>` to be specified, or for molecules with
+between pairs of atoms to be defined, or a
+:doc:`bond potential <bond_style>` to be specified, or for molecules with
 special neighbors to be added to the system by commands such as
 :doc:`create_atoms mol <create_atoms>`, :doc:`fix deposit <fix_deposit>`
 or :doc:`fix pour <fix_pour>`.
 
 As an example, see the examples/deposit/in.deposit.molecule script,
 which deposits molecules onto a substrate.  Initially there are no
-molecules in the system, but they are added later by the :doc:`fix deposit <fix_deposit>` command.  The create_box command in the
+molecules in the system, but they are added later by the
+:doc:`fix deposit <fix_deposit>` command.  The create_box command in the
 script uses the bond/types and extra/bond/per/atom keywords to allow
-this.  If the added molecule contained more than 1 special bond
+this.  If the added molecule contained more than one special bond
 (allowed by default), an extra/special/per/atom keyword would also
 need to be specified.
 
diff --git a/doc/src/delete_atoms.rst b/doc/src/delete_atoms.rst
index f70570c040..3f0295f524 100644
--- a/doc/src/delete_atoms.rst
+++ b/doc/src/delete_atoms.rst
@@ -62,7 +62,7 @@ Description
 
 Delete the specified atoms.  This command can be used, for example, to
 carve out voids from a block of material or to delete created atoms
-that are too close to each other (e.g. at a grain boundary).
+that are too close to each other (e.g., at a grain boundary).
 
 For style *group*, all atoms belonging to the group are deleted.
 
@@ -78,7 +78,7 @@ first group specified and the other atom is in the second group are
 considered.  The atom that is in the first group is the one that is
 deleted.
 
-Note that it is OK for the two group IDs to be the same (e.g. group
+Note that it is OK for the two group IDs to be the same (e.g., group
 *all*\ ), or for some atoms to be members of both groups.  In these
 cases, either atom in the pair may be deleted.  Also note that if
 there are atoms which are members of both groups, the only guarantee
@@ -147,7 +147,7 @@ interactions, is one where the topology of the interactions is
 typically defined in the data file read by the :doc:`read_data
 <read_data>` command, and where the interactions themselves are
 defined with the :doc:`bond_style <bond_style>`, :doc:`angle_style
-<angle_style>`, etc commands.  If you delete atoms from such a system,
+<angle_style>`, etc. commands.  If you delete atoms from such a system,
 you must be careful not to end up with bonded interactions that are
 stored by remaining atoms but which include deleted atoms.  This will
 cause LAMMPS to generate a "missing atoms" error when the bonded
@@ -158,7 +158,7 @@ It the *bond* keyword is set to *yes* then any bond or angle or
 dihedral or improper interaction that includes a deleted atom is also
 removed from the lists of such interactions stored by non-deleted
 atoms.  Note that simply deleting interactions due to dangling bonds
-(e.g. at a surface) may result in a inaccurate or invalid model for
+(e.g., at a surface) may result in a inaccurate or invalid model for
 the remaining atoms.
 
 It the *mol* keyword is set to *yes*, then for every atom that is
@@ -182,17 +182,17 @@ Restrictions
 The *overlap* styles requires inter-processor communication to acquire
 ghost atoms and build a neighbor list.  This means that your system
 must be ready to perform a simulation before using this command (force
-fields setup, atom masses set, etc).  Since a neighbor list is used to
+fields setup, atom masses set, etc.).  Since a neighbor list is used to
 find overlapping atom pairs, it also means that you must define a
 :doc:`pair style <pair_style>` with the minimum force cutoff distance
 between any pair of atoms types (plus the :doc:`neighbor <neighbor>`
-skin) >= the specified overlap cutoff.
+skin) :math:`\ge` the specified overlap cutoff.
 
 If the :doc:`special_bonds <special_bonds>` command is used with a
-setting of 0, then a pair of bonded atoms (1-2, 1-3, or 1-4) will not
+setting of 0, then a pair of bonded atoms (1--2, 1--3, or 1--4) will not
 appear in the neighbor list, and thus will not be considered for
-deletion by the *overlap* styles.  You probably don't want to be
-deleting one atom in a bonded pair anyway.
+deletion by the *overlap* styles.  You probably do not want to
+delete one atom in a bonded pair anyway.
 
 The *bond yes* option cannot be used with molecular systems defined
 using molecule template files via the :doc:`molecule <molecule>` and
diff --git a/doc/src/delete_bonds.rst b/doc/src/delete_bonds.rst
index 5603214b2f..ac2ffb3452 100644
--- a/doc/src/delete_bonds.rst
+++ b/doc/src/delete_bonds.rst
@@ -39,8 +39,8 @@ Examples
 Description
 """""""""""
 
-Turn off (or on) molecular topology interactions, i.e. bonds, angles,
-dihedrals, impropers.  This command is useful for deleting
+Turn off (or on) molecular topology interactions (i.e., bonds, angles,
+dihedrals, and/or impropers).  This command is useful for deleting
 interactions that have been previously turned off by bond-breaking
 potentials.  It is also useful for turning off topology interactions
 between frozen or rigid atoms.  Pairwise interactions can be turned
@@ -54,15 +54,15 @@ keyword to change the behavior.
 
 Several of the styles (\ *atom*, *bond*, *angle*, *dihedral*,
 *improper*\ ) take a *type* as an argument.  The specified *type* should
-be an integer from 0 to N, where N is the number of relevant types
-(atom types, bond types, etc).  A value of 0 is only relevant for
+be an integer from 0 to :math:`N`, where :math:`N` is the number of relevant
+types (atom types, bond types, etc.).  A value of 0 is only relevant for
 style *bond*\ ; see details below.  In all cases, a wildcard asterisk
 can be used in place of or in conjunction with the *type* argument to
-specify a range of types.  This takes the form "\*" or "\*n" or "n\*" or
-"m\*n".  If N = the number of types, then an asterisk with no numeric
-values means all types from 0 to N.  A leading asterisk means all
+specify a range of types.  This takes the form "\*" or "\*n" or "m\*" or
+"m\*n".  If :math:`N` is the number of types, then an asterisk with no numeric
+values means all types from 0 to :math:`N`.  A leading asterisk means all
 types from 0 to n (inclusive).  A trailing asterisk means all types
-from n to N (inclusive).  A middle asterisk means all types from m to
+from m to N (inclusive).  A middle asterisk means all types from m to
 n (inclusive).  Note that it is fine to include a type of 0 for
 non-bond styles; it will simply be ignored.
 
@@ -79,7 +79,8 @@ must also be of the specified type.  Styles *angle*, *dihedral*, and
 
 For style *bond*, you can set the type to 0 to delete bonds that have
 been previously broken by a bond-breaking potential (which sets the
-bond type to 0 when a bond is broken); e.g. see the :doc:`bond_style quartic <bond_style>` command.
+bond type to 0 when a bond is broken); for example, see the
+:doc:`bond_style quartic <bond_style>` command.
 
 For style *stats* no interactions are turned off (or on); the status
 of all interactions in the specified group is simply reported.  This
@@ -88,19 +89,19 @@ bond-breaking potential during a previous run.
 
 The default behavior of the delete_bonds command is to turn off
 interactions by toggling their type to a negative value, but not to
-permanently remove the interaction.  E.g. a bond_type of 2 is set to
--2.  The neighbor list creation routines will not include such an
+permanently remove the interaction.  For example, a bond_type of 2 is set to
+:math:`-2.`  The neighbor list creation routines will not include such an
 interaction in their interaction lists.  The default is also to not
-alter the list of 1-2, 1-3, 1-4 neighbors computed by the
+alter the list of 1--2, 1--3, or 1--4 neighbors computed by the
 :doc:`special_bonds <special_bonds>` command and used to weight pairwise
 force and energy calculations.  This means that pairwise computations
-will proceed as if the bond (or angle, etc) were still turned on.
+will proceed as if the bond (or angle, etc.) were still turned on.
 
 Several keywords can be appended to the argument list to alter the
 default behaviors.
 
 The *any* keyword changes the requirement that all atoms in the bond
-(angle, etc) must be in the specified group in order to turn-off the
+(angle, etc) must be in the specified group in order to turn off the
 interaction.  Instead, if any of the atoms in the interaction are in
 the specified group, it will be turned off (or on if the *undo*
 keyword is used).
@@ -109,42 +110,43 @@ The *undo* keyword inverts the delete_bonds command so that the
 specified bonds, angles, etc are turned on if they are currently
 turned off.  This means a negative value is toggled to positive.  For
 example, for style *angle*, if *type* is specified as 2, then all
-angles with current type = -2, are reset to type = 2.  Note that the
-:doc:`fix shake <fix_shake>` command also sets bond and angle types
-negative, so this option should not be used on those interactions.
+angles with current type = :math:`-2` are reset to type = :math:`2`.
+Note that the :doc:`fix shake <fix_shake>` command also sets bond and angle
+types negative, so this option should not be used on those interactions.
 
 The *remove* keyword is invoked at the end of the delete_bonds
-operation.  It causes turned-off bonds (angles, etc) to be removed
+operation.  It causes turned-off bonds (angles, etc.) to be removed
 from each atom's data structure and then adjusts the global bond
-(angle, etc) counts accordingly.  Removal is a permanent change;
+(angle, etc.) counts accordingly.  Removal is a permanent change;
 removed bonds cannot be turned back on via the *undo* keyword.
-Removal does not alter the pairwise 1-2, 1-3, 1-4 weighting list.
+Removal does not alter the pairwise 1--2, 1--3, or 1--4 weighting list.
 
 The *special* keyword is invoked at the end of the delete_bonds
-operation, after (optional) removal.  It re-computes the pairwise 1-2,
-1-3, 1-4 weighting list.  The weighting list computation treats
+operation, after (optional) removal.  It re-computes the pairwise 1--2,
+1--3, 1--4 weighting list.  The weighting list computation treats
 turned-off bonds the same as turned-on.  Thus, turned-off bonds must
 be removed if you wish to change the weighting list.
 
 Note that the choice of *remove* and *special* options affects how
-1-2, 1-3, 1-4 pairwise interactions will be computed across bonds that
+1--2, 1--3, 1--4 pairwise interactions will be computed across bonds that
 have been modified by the delete_bonds command.
 
 Restrictions
 """"""""""""
 
 This command requires inter-processor communication to acquire ghost
-atoms, to coordinate the deleting of bonds, angles, etc between atoms
+atoms, to coordinate the deleting of bonds, angles, etc. between atoms
 shared by multiple processors.  This means that your system must be
 ready to perform a simulation before using this command (force fields
-setup, atom masses set, etc).  Just as would be needed to run
+setup, atom masses set, etc.).  Just as would be needed to run
 dynamics, the force field you define should define a cutoff
-(e.g. through a :doc:`pair_style <pair_style>` command) which is long
+(e.g., through a :doc:`pair_style <pair_style>` command) which is long
 enough for a processor to acquire the ghost atoms its needs to compute
-bond, angle, etc interactions.
+bond, angle, etc. interactions.
 
-If deleted bonds (angles, etc) are removed but the 1-2, 1-3, 1-4
-weighting list is not re-computed, this can cause a later :doc:`fix shake <fix_shake>` command to fail due to an atom's bonds being
+If deleted bonds (or angles, etc.) are removed but the 1--2, 1--3, and 1--4
+weighting list is not recomputed, this can cause a later
+:doc:`fix shake <fix_shake>` command to fail due to an atom's bonds being
 inconsistent with the weighting list.  This should only happen if the
 group used in the fix command includes both atoms in the bond, in
 which case you probably should be recomputing the weighting list.
diff --git a/doc/src/dielectric.rst b/doc/src/dielectric.rst
index bd4f4dff56..09bd9ef1cf 100644
--- a/doc/src/dielectric.rst
+++ b/doc/src/dielectric.rst
@@ -6,7 +6,7 @@ dielectric command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dielectric value
 
@@ -25,9 +25,9 @@ Description
 Set the dielectric constant for Coulombic interactions (pairwise and
 long-range) to this value.  The constant is unitless, since it is used
 to reduce the strength of the interactions.  The value is used in the
-denominator of the formulas for Coulombic interactions - e.g. a value
+denominator of the formulas for Coulombic interactions (e.g., a value
 of 4.0 reduces the Coulombic interactions to 25% of their default
-strength.  See the :doc:`pair_style <pair_style>` command for more
+strength).  See the :doc:`pair_style <pair_style>` command for more
 details.
 
 Restrictions
diff --git a/doc/src/dihedral_coeff.rst b/doc/src/dihedral_coeff.rst
index b60c3c3d6c..782f9c5571 100644
--- a/doc/src/dihedral_coeff.rst
+++ b/doc/src/dihedral_coeff.rst
@@ -33,10 +33,10 @@ Dihedral coefficients can also be set in the data file read by the
 N can be specified in one of two ways.  An explicit numeric value can
 be used, as in the first example above.  Or a wild-card asterisk can be
 used to set the coefficients for multiple dihedral types.  This takes the
-form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of dihedral types,
-then an asterisk with no numeric values means all types from 1 to N.  A
-leading asterisk means all types from 1 to n (inclusive).  A trailing
-asterisk means all types from n to N (inclusive).  A middle asterisk
+form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N` is the number of dihedral
+types, then an asterisk with no numeric values means all types from 1 to
+:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).  A
+trailing asterisk means all types from m to N (inclusive).  A middle asterisk
 means all types from m to n (inclusive).
 
 Note that using a dihedral_coeff command can override a previous setting
@@ -51,7 +51,7 @@ for all dihedral types, then overwrite the coeffs for just dihedral type 2:
 A line in a data file that specifies dihedral coefficients uses the exact
 same format as the arguments of the dihedral_coeff command in an input
 script, except that wild-card asterisks should not be used since
-coefficients for all N types must be listed in the file.  For example,
+coefficients for all :math:`N` types must be listed in the file.  For example,
 under the "Dihedral Coeffs" section of a data file, the line that
 corresponds to the first example above would be listed as
 
@@ -69,11 +69,11 @@ page for details.
    When comparing the formulas and coefficients for various LAMMPS
    dihedral styles with dihedral equations defined by other force fields,
    note that some force field implementations divide/multiply the energy
-   prefactor *K* by the multiple number of torsions that contain the J-K
-   bond in an I-J-K-L torsion.  LAMMPS does not do this, i.e. the listed
-   dihedral equation applies to each individual dihedral.  Thus you need
-   to define *K* appropriately to account for this difference if
-   necessary.
+   prefactor *K* by the multiple number of torsions that contain the
+   *J*\ --\ *K* bond in an *I*\ -\ *J*\ -\ *K*\ -\ *L* torsion.  LAMMPS does
+   not do this (i.e., the listed dihedral equation applies to each individual
+   dihedral).  Thus, you need to define *K* appropriately to account for this
+   difference, if necessary.
 
 ----------
 
diff --git a/doc/src/dihedral_style.rst b/doc/src/dihedral_style.rst
index 3fe88c0afe..4e56d1f787 100644
--- a/doc/src/dihedral_style.rst
+++ b/doc/src/dihedral_style.rst
@@ -51,7 +51,7 @@ to be re-specified.
    When both a dihedral and pair style is defined, the
    :doc:`special_bonds <special_bonds>` command often needs to be used to
    turn off (or weight) the pairwise interaction that would otherwise
-   exist between 4 bonded atoms.
+   exist between four bonded atoms.
 
 In the formulas listed for each dihedral style, *phi* is the torsional
 angle defined by the quadruplet of atoms.  This angle has a sign
@@ -60,11 +60,11 @@ convention as shown in this diagram:
 .. image:: JPG/dihedral_sign.jpg
    :align: center
 
-where the I,J,K,L ordering of the 4 atoms that define the dihedral
+where the :math:`I,J,K,L` ordering of the four atoms that define the dihedral
 is from left to right.
 
 This sign convention effects several of the dihedral styles listed
-below (e.g. charmm, helix) in the sense that the energy formula
+below (e.g., charmm, helix) in the sense that the energy formula
 depends on the sign of phi, which may be reflected in the value of the
 coefficients you specify.
 
@@ -73,10 +73,10 @@ coefficients you specify.
    When comparing the formulas and coefficients for various LAMMPS
    dihedral styles with dihedral equations defined by other force fields,
    note that some force field implementations divide/multiply the energy
-   prefactor *K* by the multiple number of torsions that contain the J-K
-   bond in an I-J-K-L torsion.  LAMMPS does not do this, i.e. the listed
-   dihedral equation applies to each individual dihedral.  Thus you need
-   to define *K* appropriately via the
+   prefactor *K* by the multiple number of torsions that contain the
+   *J*\ --\ *K* bond in an *I*\ --\ *J*\ --\ *K*\ --\ *L* torsion.  LAMMPS does
+   not do this (i.e., the listed dihedral equation applies to each individual
+   dihedral).  Thus, you need to define *K* appropriately via the
    :doc:`dihedral_coeff <dihedral_coeff>` command to account for this
    difference if necessary.
 
@@ -93,8 +93,9 @@ command.
 
 There are also additional accelerated pair styles included in the
 LAMMPS distribution for faster performance on CPUs, GPUs, and KNLs.
-The individual style names on the :ref:`Commands dihedral <dihedral>` page are followed by one or
-more of (g,i,k,o,t) to indicate which accelerated styles exist.
+The individual style names on the :ref:`Commands dihedral <dihedral>` page are
+followed by one or more of (g,i,k,o,t) to indicate which accelerated styles
+exist.
 
 * :doc:`none <dihedral_none>` - turn off dihedral interactions
 * :doc:`zero <dihedral_zero>` - topology but no interactions
diff --git a/doc/src/dimension.rst b/doc/src/dimension.rst
index d22d3f19fa..bade4dd061 100644
--- a/doc/src/dimension.rst
+++ b/doc/src/dimension.rst
@@ -6,7 +6,7 @@ dimension command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dimension N
 
diff --git a/doc/src/displace_atoms.rst b/doc/src/displace_atoms.rst
index fb9239d9de..d9bf367ec4 100644
--- a/doc/src/displace_atoms.rst
+++ b/doc/src/displace_atoms.rst
@@ -56,7 +56,7 @@ can be imposed on the system.  Or two groups of atoms can be brought
 into closer proximity.
 
 The *move* style displaces the group of atoms by the specified 3d
-displacement vector.  Any of the 3 quantities defining the vector
+displacement vector.  Any of the three quantities defining the vector
 components can be specified as an equal-style or atom-style
 :doc:`variable <variable>`.  If the value is a variable, it should be
 specified as v_name, where name is the variable name.  In this case,
@@ -78,20 +78,20 @@ doc page for more details.
 The *ramp* style displaces atoms a variable amount in one dimension
 depending on the atom's coordinate in a (possibly) different
 dimension.  For example, the second example command displaces atoms in
-the x-direction an amount between 0.0 and 5.0 distance units.  Each
-atom's displacement depends on the fractional distance its y
-coordinate is between 2.0 and 20.5.  Atoms with y-coordinates outside
+the *x*\ -direction an amount between 0.0 and 5.0 distance units.  Each
+atom's displacement depends on the fractional distance its *y*
+coordinate is between 2.0 and 20.5.  Atoms with *y*\ -coordinates outside
 those bounds will be moved the minimum (0.0) or maximum (5.0) amount.
 
 The *random* style independently moves each atom in the group by a
-random displacement, uniformly sampled from a value between -dx and
-+dx in the x dimension, and similarly for y and z.  Random numbers are
-used in such a way that the displacement of a particular atom is the
-same, regardless of how many processors are being used.
+random displacement, uniformly sampled from a value between :math:`-dx` and
+:math:`+dx` in the *x* dimension, and similarly for *y* and *z*.
+Random numbers are used in such a way that the displacement of a particular
+atom is the same, regardless of how many processors are being used.
 
 The *rotate* style rotates each atom in the group by the angle *theta*
-around a rotation axis *R* = (Rx,Ry,Rz) that goes through a point *P* =
-(Px,Py,Pz).  The direction of rotation for the atoms around the
+around a rotation axis :math:`R = (R_x,R_y,R_z)` that goes through a point
+:math:`P = (P_x,P_y,P_z)`.  The direction of rotation for the atoms around the
 rotation axis is consistent with the right-hand rule: if your
 right-hand thumb points along *R*, then your fingers wrap around the
 axis in the direction of positive theta.
@@ -104,10 +104,10 @@ atom's rotation.
 Distance units for displacements and the origin point of the *rotate*
 style are determined by the setting of *box* or *lattice* for the
 *units* keyword.  *Box* means distance units as defined by the
-:doc:`units <units>` command - e.g. Angstroms for *real* units.
-*Lattice* means distance units are in lattice spacings.  The
-:doc:`lattice <lattice>` command must have been previously used to
-define the lattice spacing.
+:doc:`units <units>` command (e.g., :math:`\mathrm{\mathring A}` for
+*real* or *metal* units). *Lattice* means distance units are in lattice
+spacings.  The :doc:`lattice <lattice>` command must have been previously used
+to define the lattice spacing.
 
 ----------
 
@@ -139,7 +139,7 @@ Restrictions
 """"""""""""
 
 For a 2d simulation, only rotations around the a vector parallel to
-the z-axis are allowed.
+the :math:`z`-axis are allowed.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index b0b7b7abae..0bef244e0c 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -176,10 +176,10 @@ Examples
 Description
 """""""""""
 
-Dump a snapshot of atom quantities to one or more files every N
+Dump a snapshot of atom quantities to one or more files every :math:`N`
 timesteps in one of several styles.  The *image* and *movie* styles are
 the exception: the *image* style renders a JPG, PNG, or PPM image file
-of the atom configuration every N timesteps while the *movie* style
+of the atom configuration every :math:`N` timesteps while the *movie* style
 combines and compresses them into a movie file; both are discussed in
 detail on the :doc:`dump image <dump_image>` page.  The timesteps on
 which dump output is written can also be controlled by a variable.
@@ -188,8 +188,7 @@ See the :doc:`dump_modify every <dump_modify>` command.
 Only information for atoms in the specified group is dumped.  The
 :doc:`dump_modify thresh and region and refresh <dump_modify>` commands
 can also alter what atoms are included.  Not all styles support
-these options; see details on the :doc:`dump_modify <dump_modify>` doc
-page.
+these options; see details on the :doc:`dump_modify <dump_modify>` doc page.
 
 As described below, the filename determines the kind of output (text
 or binary or gzipped, one big file or one per timestep, one big file
@@ -231,7 +230,7 @@ by the regular dump styles, which may be required on clusters where
 the interface to the high-speed network disallows using the fork()
 library call (which is needed for a pipe).  For the remainder of this
 page, you should thus consider the *atom* and *atom/gz* styles
-(etc) to be inter-changeable, with the exception of the required
+(etc.) to be inter-changeable, with the exception of the required
 filename suffix.
 
 Similarly, the *atom/zstd*, *cfg/zstd*, *custom/zstd*, *local/zstd*,
@@ -243,9 +242,9 @@ the compression level in both variants.
 As explained below, the *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and
 *xyz/mpiio* styles are identical in command syntax and in the format
 of the dump files they create, to the corresponding styles without
-"mpiio", except the single dump file they produce is written in
+"mpiio," except the single dump file they produce is written in
 parallel via the MPI-IO library.  For the remainder of this page,
-you should thus consider the *atom* and *atom/mpiio* styles (etc) to
+you should thus consider the *atom* and *atom/mpiio* styles (etc.) to
 be inter-changeable.  The one exception is how the filename is
 specified for the MPI-IO styles, as explained below.
 
@@ -285,16 +284,16 @@ For an orthogonal simulation box this information is formatted as:
    zlo zhi
 
 where xlo,xhi are the maximum extents of the simulation box in the
-x-dimension, and similarly for y and z.  The "xx yy zz" represent 6
-characters that encode the style of boundary for each of the 6
-simulation box boundaries (xlo,xhi and ylo,yhi and zlo,zhi).  Each of
-the 6 characters is either p = periodic, f = fixed, s = shrink wrap,
-or m = shrink wrapped with a minimum value.  See the
+:math:`x`-dimension, and similarly for :math:`y` and :math:`z`.  The
+"xx yy zz" terms are six characters that encode the style of boundary for each
+of the sisx simulation box boundaries (xlo,xhi; ylo,yhi; and zlo,zhi).  Each of
+the six characters is either p (periodic), f (fixed), s (shrink wrap),
+or m (shrink wrapped with a minimum value).  See the
 :doc:`boundary <boundary>` command for details.
 
 For triclinic simulation boxes (non-orthogonal), an orthogonal
 bounding box which encloses the triclinic simulation box is output,
-along with the 3 tilt factors (xy, xz, yz) of the triclinic box,
+along with the 3 tilt factors (*xy*, *xz*, *yz*) of the triclinic box,
 formatted as follows:
 
 .. parsed-literal::
@@ -305,15 +304,15 @@ formatted as follows:
    zlo_bound zhi_bound yz
 
 The presence of the text "xy xz yz" in the ITEM line indicates that
-the 3 tilt factors will be included on each of the 3 following lines.
+the three tilt factors will be included on each of the three following lines.
 This bounding box is convenient for many visualization programs.  The
-meaning of the 6 character flags for "xx yy zz" is the same as above.
+meaning of the six character flags for "xx yy zz" is the same as above.
 
 Note that the first two numbers on each line are now xlo_bound instead
-of xlo, etc, since they represent a bounding box.  See the :doc:`Howto
+of xlo, etc. because they represent a bounding box.  See the :doc:`Howto
 triclinic <Howto_triclinic>` page for a geometric description of
-triclinic boxes, as defined by LAMMPS, simple formulas for how the 6
-bounding box extents (xlo_bound,xhi_bound,etc) are calculated from the
+triclinic boxes, as defined by LAMMPS, simple formulas for how the six
+bounding box extents (xlo_bound, xhi_bound, etc.) are calculated from the
 triclinic parameters, and how to transform those parameters to and
 from other commonly used triclinic representations.
 
@@ -324,8 +323,8 @@ attributes you specify in the dump command for the *custom* style.
 
 For style *atom*, atom coordinates are written to the file, along with
 the atom ID and atom type.  By default, atom coords are written in a
-scaled format (from 0 to 1).  I.e. an x value of 0.25 means the atom
-is at a location 1/4 of the distance from xlo to xhi of the box
+scaled format (from 0 to 1).  That is, an :math:`x` value of 0.25 means the
+atom is at a location 1/4 of the distance from *xlo* to *xhi* of the box
 boundaries.  The format can be changed to unscaled coords via the
 :doc:`dump_modify <dump_modify>` settings.  Image flags can also be
 added for each atom via dump_modify.
@@ -344,11 +343,11 @@ For style *local*, local output generated by :doc:`computes <compute>`
 and :doc:`fixes <fix>` is used to generate lines of output that is
 written to the dump file.  This local data is typically calculated by
 each processor based on the atoms it owns, but there may be zero or
-more entities per atom, e.g. a list of bond distances.  An explanation
+more entities per atom (e.g., a list of bond distances).  An explanation
 of the possible dump local attributes is given below.  Note that by
 using input from the :doc:`compute property/local
 <compute_property_local>` command with dump local, it is possible to
-generate information on bonds, angles, etc that can be cut and pasted
+generate information on bonds, angles, etc. that can be cut and pasted
 directly into a data file read by the :doc:`read_data <read_data>`
 command.
 
@@ -408,18 +407,17 @@ The *xyz* style writes XYZ files, which is a simple text-based
 coordinate format that many codes can read. Specifically it has
 a line with the number of atoms, then a comment line that is
 usually ignored followed by one line per atom with the atom type
-and the x-, y-, and z-coordinate of that atom. You can use the
-:doc:`dump_modify element <dump_modify>` option to change the output
-from using the (numerical) atom type to an element name (or some
-other label). This will help many visualization programs to guess
-bonds and colors.
+and the :math:`x`-, :math:`y`-, and :math:`z`-coordinate of that atom.
+You can use the :doc:`dump_modify element <dump_modify>` option to change the
+output from using the (numerical) atom type to an element name (or some other
+label). This will help many visualization programs to guess bonds and colors.
 
 .. versionadded:: 4May2022
 
 Dump style *yaml* has the same command syntax as style *custom* and
 writes YAML format files that can be easily parsed by a variety of data
 processing tools and programming languages.  Each timestep will be
-written as a YAML "document" (i.e. starts with "---" and ends with
+written as a YAML "document" (i.e., starts with "---" and ends with
 "...").  The style supports writing one file per timestep through the
 "\*" wildcard but not multi-processor outputs with the "%" token in the
 filename.  In addition to per-atom data, :doc:`thermo <thermo>` data can
@@ -435,14 +433,14 @@ Below is an example for a YAML format dump created by the following commands.
    dump out all yaml 100 dump.yaml id type x y z vx vy vz ix iy iz
    dump_modify out time yes units yes thermo yes format 1 %5d format "% 10.6e"
 
-The tags "time", "units", and "thermo" are optional and enabled by the
-dump_modify command. The list under the "box" tag has 3 lines for
-orthogonal boxes and 4 lines with triclinic boxes, where the first 3 are
-the box boundaries and the 4th the three tilt factors (xy, xz, yz).  The
-"thermo" data follows the format of the *yaml* thermo style.  The
-"keywords" tag lists the per-atom properties contained in the "data"
-columns, which contain a list with one line per atom.  The keywords may
-be renamed using the dump_modify command same as for the *custom* dump
+The tags "time," "units," and "thermo" are optional and enabled by the
+dump_modify command. The list under the "box" tag has three lines for
+orthogonal boxes and four lines for triclinic boxes, where the first three are
+the box boundaries and the fourth the three tilt factors (:math:`xy`,
+:math:`xz`, :math:`yz`).  The "thermo" data follows the format of the *yaml*
+thermo style.  The "keywords" tag lists the per-atom properties contained in
+the "data" columns, which contain a list with one line per atom.  The keywords
+may be renamed using the dump_modify command same as for the *custom* dump
 style.
 
 .. code-block:: yaml
@@ -487,14 +485,14 @@ popular molecular viewing program.
 
 ----------
 
-Dumps are performed on timesteps that are a multiple of N (including
+Dumps are performed on timesteps that are a multiple of :math:`N` (including
 timestep 0) and on the last timestep of a minimization if the
 minimization converges.  Note that this means a dump will not be
 performed on the initial timestep after the dump command is invoked,
-if the current timestep is not a multiple of N.  This behavior can be
+if the current timestep is not a multiple of :math:`N`.  This behavior can be
 changed via the :doc:`dump_modify first <dump_modify>` command, which
 can also be useful if the dump command is invoked after a minimization
-ended on an arbitrary timestep.  N can be changed between runs by
+ended on an arbitrary timestep.  :math:`N` can be changed between runs by
 using the :doc:`dump_modify every <dump_modify>` command (not allowed
 for *dcd* style).  The :doc:`dump_modify every <dump_modify>` command
 also allows a variable to be used to determine the sequence of
@@ -515,19 +513,19 @@ For example, tmp.dump.\* becomes tmp.dump.0, tmp.dump.10000,
 tmp.dump.20000, etc.  This option is not available for the *dcd* and
 *xtc* styles.  Note that the :doc:`dump_modify pad <dump_modify>`
 command can be used to insure all timestep numbers are the same length
-(e.g. 00010), which can make it easier to read a series of dump files
+(e.g., 00010), which can make it easier to read a series of dump files
 in order with some post-processing tools.
 
 If a "%" character appears in the filename, then each of P processors
 writes a portion of the dump file, and the "%" character is replaced
-with the processor ID from 0 to P-1.  For example, tmp.dump.% becomes
-tmp.dump.0, tmp.dump.1, ... tmp.dump.P-1, etc.  This creates smaller
-files and can be a fast mode of output on parallel machines that support
-parallel I/O for output. This option is **not** available for the *dcd*,
-*xtc*, *xyz*, and *yaml* styles.
+with the processor ID from :math:`0` to :math:`P-1`.  For example, tmp.dump.%
+becomes tmp.dump.0, tmp.dump.1, ... tmp.dump.:math:`P-1`, etc.  This creates
+smaller files and can be a fast mode of output on parallel machines that
+support parallel I/O for output. This option is **not** available for the
+*dcd*, *xtc*, *xyz*, and *yaml* styles.
 
-By default, P = the number of processors meaning one file per
-processor, but P can be set to a smaller value via the *nfile* or
+By default, :math:`P` is the the number of processors, meaning one file per
+processor, but :math:`P` can be set to a smaller value via the *nfile* or
 *fileper* keywords of the :doc:`dump_modify <dump_modify>` command.
 These options can be the most efficient way of writing out dump files
 when running on large numbers of processors.
@@ -539,15 +537,15 @@ For the *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and *xyz/mpiio*
 styles, a single dump file is written in parallel via the MPI-IO
 library, which is part of the MPI standard for versions 2.0 and above.
 Using MPI-IO requires two steps.  First, build LAMMPS with its MPIIO
-package installed, e.g.
+package installed, viz.,
 
 .. code-block:: bash
 
    make yes-mpiio    # installs the MPIIO package
    make mpi          # build LAMMPS for your platform
 
-Second, use a dump filename which contains ".mpiio".  Note that it
-does not have to end in ".mpiio", just contain those characters.
+Second, use a dump filename which contains ".mpiio."  Note that it
+does not have to end in ".mpiio," just contain those characters.
 Unlike MPI-IO restart files, which must be both written and read using
 MPI-IO, the dump files produced by these MPI-IO styles are identical
 in format to the files produced by their non-MPI-IO style
@@ -564,42 +562,41 @@ MPI-IO.
 Note that MPI-IO dump files are one large file which all processors
 write to.  You thus cannot use the "%" wildcard character described
 above in the filename since that specifies generation of multiple
-files.  You can use the ".bin" or ".lammpsbin" suffix described below in an MPI-IO
-dump file; again this file will be written in parallel and have the
+files.  You can use the ".bin" or ".lammpsbin" suffix described below in an
+MPI-IO dump file; again this file will be written in parallel and have the
 same binary format as if it were written without MPI-IO.
 
-If the filename ends with ".bin" or ".lammpsbin", the dump file (or files, if "\*" or
-"%" is also used) is written in binary format.  A binary dump file
+If the filename ends with ".bin" or ".lammpsbin", the dump file (or files, if
+"\*" or "%" is also used) is written in binary format.  A binary dump file
 will be about the same size as a text version, but will typically
 write out much faster.  Of course, when post-processing, you will need
-to convert it back to text format (see the :ref:`binary2txt tool <binary>`) or write your own code to read the binary
-file.  The format of the binary file can be understood by looking at
-the tools/binary2txt.cpp file.  This option is only available for the
-*atom* and *custom* styles.
+to convert it back to text format (see the :ref:`binary2txt tool <binary>`) or
+write your own code to read the binary file.  The format of the binary file can
+be understood by looking at the :file:`tools/binary2txt.cpp` file.  This option
+is only available for the *atom* and *custom* styles.
 
 If the filename ends with ".gz", the dump file (or files, if "\*" or "%"
-is also used) is written in gzipped format.  A gzipped dump file will
-be about 3x smaller than the text version, but will also take longer
-to write.  This option is not available for the *dcd* and *xtc*
-styles.
+is also used) is written in gzipped format.  A gzipped dump file will be about
+:math:`3\times` smaller than the text version, but will also take longer
+to write.  This option is not available for the *dcd* and *xtc* styles.
 
 ----------
 
 Note that in the discussion which follows, for styles which can
 reference values from a compute or fix or custom atom property, like
-the *custom*\ , *cfg*\ , or *local* styles, the bracketed index I can
+the *custom*\ , *cfg*\ , or *local* styles, the bracketed index :math:`i` can
 be specified using a wildcard asterisk with the index to effectively
-specify multiple values.  This takes the form "\*" or "\*n" or "n\*"
-or "m\*n".  If N = the number of columns in the array, then an
-asterisk with no numeric values means all column indices from 1 to N.
+specify multiple values.  This takes the form "\*" or "\*n" or "m\*"
+or "m\*n."  If :math:`N` is the number of columns in the array, then an
+asterisk with no numeric values means all column indices from 1 to :math:`N`.
 A leading asterisk means all indices from 1 to n (inclusive).  A
-trailing asterisk means all indices from n to N (inclusive).  A middle
+trailing asterisk means all indices from m to :math:`N` (inclusive).  A middle
 asterisk means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual columns of the array
-had been listed one by one.  E.g. these 2 dump commands are
+had been listed one by one.  For example, these two dump commands are
 equivalent, since the :doc:`compute stress/atom <compute_stress_atom>`
-command creates a per-atom array with 6 columns:
+command creates a per-atom array with six columns:
 
 .. code-block:: LAMMPS
 
@@ -614,13 +611,12 @@ This section explains the local attributes that can be specified as
 part of the *local* style.
 
 The *index* attribute can be used to generate an index number from 1
-to N for each line written into the dump file, where N is the total
-number of local datums from all processors, or lines of output that
+to :math:`N` for each line written into the dump file, where :math:`N` is the
+total number of local datums from all processors, or lines of output that
 will appear in the snapshot.  Note that because data from different
 processors depend on what atoms they currently own, and atoms migrate
 between processor, there is no guarantee that the same index will be
-used for the same info (e.g. a particular bond) in successive
-snapshots.
+used for the same info (e.g., a particular bond) in successive snapshots.
 
 The *c_ID* and *c_ID[I]* attributes allow local vectors or arrays
 calculated by a :doc:`compute <compute>` to be output.  The ID in the
@@ -637,10 +633,10 @@ custom <thermo_style>` command, and per-atom quantities can be output
 by the dump custom command.
 
 If *c_ID* is used as a attribute, then the local vector calculated by
-the compute is printed.  If *c_ID[I]* is used, then I must be in the
-range from 1-M, which will print the Ith column of the local array
-with M columns calculated by the compute.  See the discussion above
-for how I can be specified with a wildcard asterisk to effectively
+the compute is printed.  If *c_ID[i]* is used, then :math:`i` must be in the
+range from :math:`1-M`, which will print the Ith column of the local array
+with :math:`M` columns calculated by the compute.  See the discussion above
+for how :math:`i` can be specified with a wildcard asterisk to effectively
 specify multiple values.
 
 The *f_ID* and *f_ID[I]* attributes allow local vectors or arrays
@@ -649,11 +645,11 @@ should be replaced by the actual ID of the fix that has been defined
 previously in the input script.
 
 If *f_ID* is used as a attribute, then the local vector calculated by
-the fix is printed.  If *f_ID[I]* is used, then I must be in the
-range from 1-M, which will print the Ith column of the local with M
-columns calculated by the fix.  See the discussion above for how I can
-be specified with a wildcard asterisk to effectively specify multiple
-values.
+the fix is printed.  If *f_ID[i]* is used, then :math:`i` must be in the
+range :math:`1`--:math:`M`, which will print the :math:`i`\ th column of the
+local with :math:`M` columns calculated by the fix.  See the discussion above
+for how :math:`i` can be specified with a wildcard asterisk to effectively
+specify multiple values.
 
 Here is an example of how to dump bond info for a system, including
 the distance and energy of each bond:
@@ -674,46 +670,47 @@ The *id*, *mol*, *proc*, *procp1*, *type*, *element*, *mass*, *vx*,
 
 *Id* is the atom ID.  *Mol* is the molecule ID, included in the data
 file for molecular systems.  *Proc* is the ID of the processor (0 to
-Nprocs-1) that currently owns the atom.  *Procp1* is the proc ID+1,
-which can be convenient in place of a *type* attribute (1 to Ntypes)
-for coloring atoms in a visualization program.  *Type* is the atom
-type (1 to Ntypes).  *Element* is typically the chemical name of an
-element, which you must assign to each type via the :doc:`dump_modify
-element <dump_modify>` command.  More generally, it can be any string
-you wish to associated with an atom type.  *Mass* is the atom mass.
-*Vx*, *vy*, *vz*, *fx*, *fy*, *fz*, and *q* are components of atom
-velocity and force and atomic charge.
+:math:`N_\text{procs}-1`) that currently owns the atom.
+*Procp1* is the proc ID+1, which can be convenient in place of a *type*
+attribute (1 to :math:`N_\text{types}`) for coloring atoms in a visualization
+program.  *Type* is the atom type (1 to :math:`N_\text{types}`).  *Element* is
+typically the chemical name of an element, which you must assign to each type
+via the :doc:`dump_modify element <dump_modify>` command.  More generally, it
+can be any string you wish to associated with an atom type.  *Mass* is the atom
+mass. The quantities *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, and *q* are components
+of atom velocity and force and atomic charge.
 
 There are several options for outputting atom coordinates.  The *x*,
-*y*, *z* attributes write atom coordinates "unscaled", in the
-appropriate distance :doc:`units <units>` (Angstroms, sigma, etc).  Use
-*xs*, *ys*, *zs* if you want the coordinates "scaled" to the box size,
-so that each value is 0.0 to 1.0.  If the simulation box is triclinic
-(tilted), then all atom coords will still be between 0.0 and 1.0.
-I.e. actual unscaled (x,y,z) = xs\*A + ys\*B + zs\*C, where (A,B,C) are
-the non-orthogonal vectors of the simulation box edges, as discussed
-on the :doc:`Howto triclinic <Howto_triclinic>` page.
+*y*, and *z* attributes write atom coordinates "unscaled," in the
+appropriate distance :doc:`units <units>` (:math:`\mathrm{\mathring A}`,
+:math:`\sigma`, etc.).  Use *xs*, *ys*, *zs* if you want the coordinates
+"scaled" to the box size, so that each value is 0.0 to 1.0.  If the simulation
+box is triclinic (tilted), then all atom coords will still be between 0.0 and
+1.0.  The  actual unscaled :math:`(x,y,z)` coordinate is
+:math:`x_s a + y_s b + z_s c`, where :math:`(a,b,c)` are the non-orthogonal
+vectors of the simulation box edges, as discussed on the
+:doc:`Howto triclinic <Howto_triclinic>` page.
 
-Use *xu*, *yu*, *zu* if you want the coordinates "unwrapped" by the
+Use *xu*, *yu*, and *zu* if you want the coordinates "unwrapped" by the
 image flags for each atom.  Unwrapped means that if the atom has
 passed through a periodic boundary one or more times, the value is
 printed for what the coordinate would be if it had not been wrapped
-back into the periodic box.  Note that using *xu*, *yu*, *zu* means
+back into the periodic box.  Note that using *xu*, *yu*, and *zu* means
 that the coordinate values may be far outside the box bounds printed
-with the snapshot.  Using *xsu*, *ysu*, *zsu* is similar to using
-*xu*, *yu*, *zu*, except that the unwrapped coordinates are scaled by
+with the snapshot.  Using *xsu*, *ysu*, and *zsu* is similar to using
+*xu*, *yu*, and *zu*, except that the unwrapped coordinates are scaled by
 the box size. Atoms that have passed through a periodic boundary will
 have the corresponding coordinate increased or decreased by 1.0.
 
-The image flags can be printed directly using the *ix*, *iy*, *iz*
+The image flags can be printed directly using the *ix*, *iy*, and *iz*
 attributes.  For periodic dimensions, they specify which image of the
 simulation box the atom is considered to be in.  An image of 0 means
 it is inside the box as defined.  A value of 2 means add 2 box lengths
-to get the true value.  A value of -1 means subtract 1 box length to
+to get the true value.  A value of :math:`-1` means subtract 1 box length to
 get the true value.  LAMMPS updates these flags as atoms cross
 periodic boundaries during the simulation.
 
-The *mux*, *muy*, *muz* attributes are specific to dipolar systems
+The *mux*, *muy*, and *muz* attributes are specific to dipolar systems
 defined with an atom style of *dipole*\ .  They give the orientation of
 the atom's point dipole moment.  The *mu* attribute gives the
 magnitude of the atom's dipole moment.
@@ -724,7 +721,7 @@ style of *sphere*\ .
 
 The *omegax*, *omegay*, and *omegaz* attributes are specific to
 finite-size spherical particles that have an angular velocity.  Only
-certain atom styles, such as *sphere* define this quantity.
+certain atom styles, such as *sphere*, define this quantity.
 
 The *angmomx*, *angmomy*, and *angmomz* attributes are specific to
 finite-size aspherical particles that have an angular momentum.  Only
@@ -749,10 +746,10 @@ command.  Instead, global quantities can be output by the
 can be output by the dump local command.
 
 If *c_ID* is used as a attribute, then the per-atom vector calculated
-by the compute is printed.  If *c_ID[I]* is used, then I must be in
-the range from 1-M, which will print the Ith column of the per-atom
-array with M columns calculated by the compute.  See the discussion
-above for how I can be specified with a wildcard asterisk to
+by the compute is printed.  If *c_ID[i]* is used, then :math:`i` must be in
+the range from 1 to :math:`M`, which will print the :math:`i`\ th column of the
+per-atom array with :math:`M` columns calculated by the compute.  See the
+discussion above for how :math:`i` can be specified with a wildcard asterisk to
 effectively specify multiple values.
 
 The *f_ID* and *f_ID[I]* attributes allow vector or array per-atom
@@ -766,11 +763,11 @@ Since it can time-average per-atom quantities produced by any
 be written to a dump file.
 
 If *f_ID* is used as a attribute, then the per-atom vector calculated
-by the fix is printed.  If *f_ID[I]* is used, then I must be in the
-range from 1-M, which will print the Ith column of the per-atom array
-with M columns calculated by the fix.  See the discussion above for
-how I can be specified with a wildcard asterisk to effectively specify
-multiple values.
+by the fix is printed.  If *f_ID[i]* is used, then :math:`i` must be in the
+range from 1 to :math:`M`, which will print the :math:`i`\ th column of the
+per-atom array with :math:`M` columns calculated by the fix.  See the
+discussion above for how :math:`i` can be specified with a wildcard asterisk to
+effectively specify multiple values.
 
 The *v_name* attribute allows per-atom vectors calculated by a
 :doc:`variable <variable>` to be output.  The name in the attribute
@@ -780,8 +777,7 @@ can be referenced, since it is the only style that generates per-atom
 values.  Variables of style *atom* can reference individual atom
 attributes, per-atom attributes, thermodynamic keywords, or invoke
 other computes, fixes, or variables when they are evaluated, so this
-is a very general means of creating quantities to output to a dump
-file.
+is a very general means of creating quantities to output to a dump file.
 
 The *i_name*, *d_name*, *i2_name*, *d2_name* attributes refer to
 per-atom integer and floating-point vectors or arrays that have been
@@ -789,10 +785,10 @@ added via the :doc:`fix property/atom <fix_property_atom>` command.
 When that command is used specific names are given to each attribute
 which are the "name" portion of these keywords.  For arrays *i2_name*
 and *d2_name*, the column of the array must also be included following
-the name in brackets: e.g. d2_xyz[I], i2_mySpin[I], where I is in the
-range from 1-M, where M is the number of columns in the custom array.
-See the discussion above for how I can be specified with a wildcard
-asterisk to effectively specify multiple values.
+the name in brackets (e.g., d2_xyz[i], i2_mySpin[i], where :math:`i` is in the
+range from 1 to :math:`M`, where :math:`M` is the number of columns in the
+custom array). See the discussion above for how :math:`i` can be specified with
+a wildcard asterisk to effectively specify multiple values.
 
 See the :doc:`Modify <Modify>` page for information on how to add
 new compute and fix styles to LAMMPS to calculate per-atom quantities
@@ -807,9 +803,9 @@ To write gzipped dump files, you must either compile LAMMPS with the
 -DLAMMPS_GZIP option or use the styles from the COMPRESS package.
 See the :doc:`Build settings <Build_settings>` page for details.
 
-While a dump command is active (i.e. has not been stopped by using
-the undump command), no commands may be used that will change the
-timestep (e.g. :doc:`reset_timestep <reset_timestep>`).  LAMMPS
+While a dump command is active (i.e., has not been stopped by using
+the :doc:`undump command <undump>`), no commands may be used that will change
+the timestep (e.g., :doc:`reset_timestep <reset_timestep>`).  LAMMPS
 will terminate with an error otherwise.
 
 The *atom/gz*, *cfg/gz*, *custom/gz*, and *xyz/gz* styles are part of
@@ -822,7 +818,7 @@ are part of the MPIIO package.  They are only enabled if LAMMPS was
 built with that package.  See the :doc:`Build package <Build_package>`
 page for more info.
 
-The *xtc*, *dcd* and *yaml* styles are part of the EXTRA-DUMP package.
+The *xtc*, *dcd*, and *yaml* styles are part of the EXTRA-DUMP package.
 They are only enabled if LAMMPS was built with that package.  See the
 :doc:`Build package <Build_package>` page for more info.
 
@@ -832,7 +828,8 @@ Related commands
 :doc:`dump atom/adios <dump_adios>`, :doc:`dump custom/adios <dump_adios>`,
 :doc:`dump cfg/uef <dump_cfg_uef>`, :doc:`dump h5md <dump_h5md>`,
 :doc:`dump image <dump_image>`, :doc:`dump molfile <dump_molfile>`,
-:doc:`dump_modify <dump_modify>`, :doc:`undump <undump>`, :doc:`write_dump <write_dump>`
+:doc:`dump_modify <dump_modify>`, :doc:`undump <undump>`,
+:doc:`write_dump <write_dump>`
 
 Default
 """""""
diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst
index 1fac32e426..371944d8da 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -33,7 +33,7 @@ Syntax
        *delay* arg = Dstep
          Dstep = delay output until this timestep
        *element* args = E1 E2 ... EN, where N = # of atom types
-         E1,...,EN = element name, e.g. C or Fe or Ga
+         E1,...,EN = element name (e.g., C or Fe or Ga)
        *every* arg = N
          N = dump every this many timesteps
          N can be a variable (see below)
@@ -53,7 +53,7 @@ Syntax
          *no* to not write the header
        *image* arg = *yes* or *no*
        *label* arg = string
-         string = character string (e.g. BONDS) to use in header of dump local file
+         string = character string (e.g., BONDS) to use in header of dump local file
        *maxfiles* arg = Fmax
          Fmax = keep only the most recent *Fmax* snapshots (one snapshot per file)
        *nfile* arg = Nf
@@ -153,8 +153,8 @@ be used if the *append yes* keyword is also used.  The *N* argument is
 the index of which frame to append to.  A negative value can be
 specified for *N*, which means a frame counted from the end of the
 file.  The *at* keyword can only be used if the dump_modify command is
-before the first command that causes dump snapshots to be output,
-e.g. a :doc:`run <run>` or :doc:`minimize <minimize>` command.  Once the
+before the first command that causes dump snapshots to be output
+(e.g., a :doc:`run <run>` or :doc:`minimize <minimize>` command).  Once the
 dump file has been opened, this keyword has no further effect.
 
 ----------
@@ -185,7 +185,7 @@ during an equilibration phase.
 ----------
 
 The *element* keyword applies only to the dump *cfg*, *xyz*, and
-*image* styles.  It associates element names (e.g. H, C, Fe) with
+*image* styles.  It associates element names (e.g., H, C, Fe) with
 LAMMPS atom types.  See the list of element names at the bottom of
 this page.
 
@@ -262,7 +262,7 @@ in file tmp.times:
 
    When using a file-style variable with the *every* keyword, the
    file of timesteps must list a first timestep that is beyond the
-   current timestep (e.g. it cannot be 0).  And it must list one or more
+   current timestep (e.g., it cannot be 0).  And it must list one or more
    timesteps beyond the length of the run you perform.  This is because
    the dump command will generate an error if the next timestep it reads
    from the file is not a value greater than the current timestep.  Thus
@@ -275,10 +275,10 @@ in file tmp.times:
 
 The *every/time* keyword can be used with any dump style except the
 *dcd* and *xtc* styles.  It does two things.  It specifies that the
-interval between dump snapshots will be set in simulation time,
-i.e. in time units of the :doc:`units <units>` command.  This can be
-useful when the timestep size varies during a simulation run, e.g. by
-use of the :doc:`fix dt/reset <fix_dt_reset>` command.  The default is
+interval between dump snapshots will be set in simulation time
+(i.e. in time units of the :doc:`units <units>` command).  This can be
+useful when the timestep size varies during a simulation run (e.g., by
+use of the :doc:`fix dt/reset <fix_dt_reset>` command).  The default is
 to specify the interval in timesteps; see the *every* keyword.  The
 *every/time* command also sets the interval value.
 
@@ -340,7 +340,7 @@ file tmp.times:
 
    When using a file-style variable with the *every/time* keyword, the
    file of timesteps must list a first time that is beyond the time
-   associated with the current timestep (e.g. it cannot be 0.0).  And
+   associated with the current timestep (e.g., it cannot be 0.0).  And
    it must list one or more times beyond the length of the run you
    perform.  This is because the dump command will generate an error
    if the next time it reads from the file is not a value greater than
@@ -409,16 +409,16 @@ by the text-based dump styles: *atom*, *local*, *custom*, *cfg*, and
 *xyz* styles, and their MPIIO variants. Only the *line* or *none*
 options can be used with the *atom* and *xyz* styles.
 
-All the specified format strings are C-style formats, e.g. as used by
+All the specified format strings are C-style formats, such as used by
 the C/C++ printf() command.  The *line* keyword takes a single
 argument which is the format string for an entire line of output for
-each atom (do not include a trailing "\n"), with N fields, which you
-must enclose in quotes if it is more than one field.  The *int* and
+each atom (do not include a trailing "\n"), with :math:`N` fields, which you
+must enclose in quotes if there is more than one field.  The *int* and
 *float* keywords take a single format argument and are applied to all
-integer or floating-point quantities output.  The setting for *M
-string* also takes a single format argument which is used for the Mth
-value output in each line, e.g. the fifth column is output in high
-precision for "format 5 %20.15g".
+integer or floating-point quantities output.  The setting for *M string*
+also takes a single format argument which is used for the :math:`M`\ th
+value output in each line (e.g., the fifth column is output in high
+precision by "format 5 %20.15g").
 
 .. note::
 
@@ -442,7 +442,7 @@ settings, reverting all values to their default format.
    corresponding 8-byte form if it is needed when outputting those
    values.  However, when specifying the *line* option or *format M
    string* option for those values, you should specify a format string
-   appropriate for an 8-byte signed integer, e.g. one with "%ld", if
+   appropriate for an 8-byte signed integer (e.g., one with "%ld") if
    LAMMPS was compiled with the -DLAMMPS_BIGBIG option for 8-byte IDs.
 
 .. note::
@@ -462,7 +462,7 @@ settings, reverting all values to their default format.
 
 will output the two atom IDs for atoms in each bond as integers.  If
 the dump_modify command were omitted, they would appear as
-floating-point values, assuming they were large integers (more than 6
+floating-point values, assuming they were large integers (more than six
 digits).  The "index" keyword should use the "%d" format since it is
 not generated by a compute or fix, and is stored internally as an
 integer.
@@ -482,43 +482,43 @@ information typically written to the header.
 ----------
 
 The *image* keyword applies only to the dump *atom* style.  If the
-image value is *yes*, 3 flags are appended to each atom's coords which
+image value is *yes*, three flags are appended to each atom's coords which
 are the absolute box image of the atom in each dimension.  For
-example, an x image flag of -2 with a normalized coord of 0.5 means
-the atom is in the center of the box, but has passed through the box
-boundary 2 times and is really 2 box lengths to the left of its
+example, an :math:`x` image flag of :math:`-2` with a normalized coord of 0.5
+means the atom is in the center of the box, but has passed through the box
+boundary twice and is really two box lengths to the left of its
 current coordinate.  Note that for dump style *custom* these various
 values can be printed in the dump file by using the appropriate atom
 attributes in the dump command itself.
 
 ----------
 
-The *label* keyword applies only to the dump *local* style.  When
-it writes local information, such as bond or angle topology
-to a dump file, it will use the specified *label* to format
-the header.  By default this includes 2 lines:
+The *label* keyword applies only to the dump *local* style.
+When it writes local information, such as bond or angle topology
+to a dump file, it will use the specified *label* to format the header.
+By default this includes two lines:
 
 .. parsed-literal::
 
    ITEM: NUMBER OF ENTRIES
    ITEM: ENTRIES ...
 
-The word "ENTRIES" will be replaced with the string specified,
-e.g. BONDS or ANGLES.
+The word "ENTRIES" will be replaced with the string specified
+(e.g., BONDS or ANGLES).
 
 ----------
 
 The *maxfiles* keyword can only be used when a '\*' wildcard is
-included in the dump file name, i.e. when writing a new file(s) for
-each snapshot.  The specified *Fmax* is how many snapshots will be
+included in the dump file name (i.e., when writing a new file(s) for
+each snapshot).  The specified *Fmax* is how many snapshots will be
 kept.  Once this number is reached, the file(s) containing the oldest
 snapshot is deleted before a new dump file is written.  If the
-specified *Fmax* <= 0, then all files are retained.
+specified :math:`\text{Fmax} \le 0`, then all files are retained.
 
-This can be useful for debugging, especially if you don't know on what
-timestep something bad will happen, e.g. when LAMMPS will exit with an
-error.  You can dump every timestep, and limit the number of dump
-files produced, even if you run for 1000s of steps.
+This can be useful for debugging, especially if you do not know on what
+timestep something bad will happen (e.g., when LAMMPS will exit with an
+error).  You can dump every time step and limit the number of dump
+files produced, even if you run for thousands of steps.
 
 ----------
 
@@ -527,28 +527,29 @@ The *nfile* or *fileper* keywords can be used in conjunction with the
 styles except the *dcd*, *image*, *movie*, *xtc*, and *xyz* styles
 (for which "%" is not allowed).  As explained on the :doc:`dump <dump>`
 command doc page, the "%" character causes the dump file to be written
-in pieces, one piece for each of P processors.  By default P = the
-number of processors the simulation is running on.  The *nfile* or
-*fileper* keyword can be used to set P to a smaller value, which can
+in pieces, one piece for each of :math:`P` processors.  By default, :math:`P`
+is the number of processors the simulation is running on.  The *nfile* or
+*fileper* keyword can be used to set :math:`P` to a smaller value, which can
 be more efficient when running on a large number of processors.
 
-The *nfile* keyword sets P to the specified Nf value.  For example, if
-Nf = 4, and the simulation is running on 100 processors, 4 files will
-be written, by processors 0,25,50,75.  Each will collect information
-from itself and the next 24 processors and write it to a dump file.
+The *nfile* keyword sets :math:`P` to the specified :math:`N_f` value.
+For example, if :math:`N_f = 4`, and the simulation is running on 100
+processors, four files will be written by processors 0, 25, 50, and 75.
+Each will collect information from itself and the next 24 processors and write
+it to a dump file.
 
-For the *fileper* keyword, the specified value of Np means write one
-file for every Np processors.  For example, if Np = 4, every fourth
-processor (0,4,8,12,etc) will collect information from itself and the
-next 3 processors and write it to a dump file.
+For the *fileper* keyword, the specified value of :math:`N_p` means write one
+file for every :math:`N_p` processors.  For example, if :math:`N_p = 4`,
+every fourth processor (0, 4, 8, 12, etc.) will collect information from itself
+and the next three processors and write it to a dump file.
 
 ----------
 
 The *pad* keyword only applies when the dump filename is specified
 with a wildcard "\*" character which becomes the timestep.  If *pad* is
 0, which is the default, the timestep is converted into a string of
-unpadded length, e.g. 100 or 12000 or 2000000.  When *pad* is
-specified with *Nchar* > 0, the string is padded with leading zeroes
+unpadded length (e.g., 100 or 12000 or 2000000).  When *pad* is
+specified with *Nchar* :math:`>` 0, the string is padded with leading zeroes
 so they are all the same length = *Nchar*\ .  For example, pad 7 would
 yield 0000100, 0012000, 2000000.  This can be useful so that
 post-processing programs can easily read the files in ascending
@@ -570,9 +571,9 @@ because it requires no extra computation.
 ----------
 
 The *precision* keyword only applies to the dump *xtc* style.  A
-specified value of N means that coordinates are stored to 1/N
-nanometer accuracy, e.g. for N = 1000, the coordinates are written to
-1/1000 nanometer accuracy.
+specified value of :math:`N` means that coordinates are stored to :math:`1/N`
+nanometer accuracy (e.g., for :math:`N = 1000`, the coordinates are written to
+:math:`1/1000` nanometer accuracy).
 
 ----------
 
@@ -582,7 +583,7 @@ be written, by refreshing a compute that is used as a threshold for
 determining which atoms are included in a dump snapshot.  The
 specified *c_ID* gives the ID of the compute.  It is prefixed by "c\_"
 to indicate a compute, which is the only current option.  At some
-point, other options may be added, e.g. fixes or variables.
+point, other options may be added (e.g., fixes or variables).
 
 .. note::
 
@@ -615,19 +616,19 @@ commands:
 
 The :doc:`compute displace/atom <compute_displace_atom>` command
 calculates the displacement of each atom from its reference position.
-The "4" index is the scalar displacement; 1,2,3 are the xyz components
-of the displacement.  The :doc:`dump_modify thresh <dump_modify>`
-command will cause only atoms that have displaced more than 0.6
-Angstroms to be output on a given snapshot (assuming metal units).
-However, note that when an atom is output, we also need to update the
-reference position for that atom to its new coordinates.  So that it
-will not be output in every snapshot thereafter.  That reference
-position is stored by :doc:`compute displace/atom <compute_displace_atom>`.  So the dump_modify
-*refresh* option triggers a call to compute displace/atom at the end
-of every dump to perform that update.  The *refresh check* option
-shown as part of the :doc:`compute displace/atom <compute_displace_atom>` command enables the compute
-to respond to the call from the dump command, and update the
-appropriate reference positions.  This is done be defining an
+The "4" index is the scalar displacement; 1, 2, and 3 are the :math:`xyz`
+components of the displacement.  The :doc:`dump_modify thresh <dump_modify>`
+command will cause only atoms that have displaced more than
+:math:`0.6~\mathrm{\mathring A}` to be output on a given snapshot (assuming
+metal units).  However, note that when an atom is output, we also need to
+update the reference position for that atom to its new coordinates.  So that it
+will not be output in every snapshot thereafter.  That reference position is
+stored by :doc:`compute displace/atom <compute_displace_atom>`.  So the
+dump_modify *refresh* option triggers a call to compute displace/atom at the
+end of every dump to perform that update.  The *refresh check* option
+shown as part of the :doc:`compute displace/atom <compute_displace_atom>`
+command enables the compute to respond to the call from the dump command, and
+update the appropriate reference positions.  This is done be defining an
 :doc:`atom-style variable <variable>`, *check* in this example, which
 calculates a Boolean value (0 or 1) for each atom, based on the same
 criterion used by dump_modify thresh.
@@ -661,18 +662,18 @@ value of *yes* means atom coords are written in normalized units from
 0.0 to 1.0 in each box dimension.  If the simulation box is triclinic
 (tilted), then all atom coords will still be between 0.0 and 1.0.  A
 value of *no* means they are written in absolute distance units
-(e.g. Angstroms or sigma).
+(e.g., :math:`\mathrm{\mathring A}` or :math:`\sigma`).
 
 ----------
 
 The *sfactor* and *tfactor* keywords only apply to the dump *xtc*
 style.  They allow customization of the unit conversion factors used
-when writing to XTC files.  By default they are initialized for
+when writing to XTC files.  By default, they are initialized for
 whatever :doc:`units <units>` style is being used, to write out
-coordinates in nanometers and time in picoseconds.  I.e. for *real*
+coordinates in nanometers and time in picoseconds.  For example, for *real*
 units, LAMMPS defines *sfactor* = 0.1 and *tfactor* = 0.001, since the
-Angstroms and fs used by *real* units are 0.1 nm and 0.001 ps
-respectively.  If you are using a units system with distance and time
+:math:`\mathrm{\mathring A}}` and fs used by *real* units are 0.1 nm and
+0.001 ps, respectively.  If you are using a units system with distance and time
 units far from nm and ps, you may wish to write XTC files with
 different units, since the compression algorithm used in XTC files is
 most effective when the typical magnitude of position data is between
@@ -683,18 +684,19 @@ most effective when the typical magnitude of position data is between
 The *sort* keyword determines whether lines of per-atom output in a
 snapshot are sorted or not.  A sort value of *off* means they will
 typically be written in indeterminate order, either in serial or
-parallel.  This is the case even in serial if the :doc:`atom_modify sort <atom_modify>` option is turned on, which it is by default, to
-improve performance.  A sort value of *id* means sort the output by
-atom ID.  A sort value of N or -N means sort the output by the value
-in the Nth column of per-atom info in either ascending or descending
-order.
+parallel.  This is the case even in serial if the
+:doc:`atom_modify sort <atom_modify>` option is turned on, which it is by
+default, to improve performance.  A sort value of *id* means sort the output by
+atom ID.  A sort value of :math:`N` or :math:`-N` means sort the output by the
+value in the :math:`N`\ th column of per-atom info in either ascending or
+descending order.
 
 The dump *local* style cannot be sorted by atom ID, since there are
 typically multiple lines of output per atom.  Some dump styles, such
 as *dcd* and *xtc*, require sorting by atom ID to format the output
 file correctly.  If multiple processors are writing the dump file, via
 the "%" wildcard in the dump filename and the *nfile* or *fileper*
-keywords are set to non-default values (i.e. the number of dump file
+keywords are set to non-default values (i.e., the number of dump file
 pieces is not equal to the number of procs), then sorting cannot be
 performed.
 
@@ -729,11 +731,12 @@ are written to the dump file or included in the image.  The possible
 attributes that can be tested for are the same as those that can be
 specified in the :doc:`dump custom <dump>` command, with the exception
 of the *element* attribute, since it is not a numeric value.  Note
-that a different attributes can be used than those output by the :doc:`dump custom <dump>` command.  E.g. you can output the coordinates and
-stress of atoms whose energy is above some threshold.
+that a different attributes can be used than those output by the
+:doc:`dump custom <dump>` command.  For example, you can output the coordinates
+and stress of atoms whose energy is above some threshold.
 
 If an atom-style variable is used as the attribute, then it can
-produce continuous numeric values or effective Boolean 0/1 values
+produce continuous numeric values or effective Boolean 0/1 values,
 which may be useful for the comparison operator.  Boolean values can
 be generated by variable formulas that use comparison or Boolean math
 operators or special functions like gmask() and rmask() and grmask().
@@ -749,7 +752,7 @@ Three examples follow.
 
    dump_modify ... thresh ix != LAST
 
-This will dump atoms which have crossed the periodic x boundary of the
+This will dump atoms which have crossed the periodic :math:`x` boundary of the
 simulation box since the last dump.  (Note that atoms that crossed
 once and then crossed back between the two dump timesteps would not be
 included.)
@@ -769,9 +772,8 @@ region since the last dump.
    dump_modify ... thresh v_charge |^ LAST
 
 This will dump atoms whose charge has changed from an absolute value
-less than 1/2 to greater than 1/2 (or vice versa) since the last dump.
-E.g. due to reactions and subsequent charge equilibration in a
-reactive force field.
+less than :math:`\frac12` to greater than :math:`\frac12` (or vice versa) since the last dump (e.g., due to reactions and subsequent charge equilibration in a
+reactive force field).
 
 The choice of operators listed above are the usual comparison
 operators.  The XOR operation (exclusive or) is also included as "\|\^".
@@ -783,7 +785,7 @@ threshold criterion is met.  Otherwise it is not met.
 
 The *time* keyword only applies to the dump *atom*, *custom*, *local*,
 and *xyz* styles (and their COMPRESS package versions *atom/gz*,
-*custom/gz* and *local/gz*\ ).  For the first 3 styles, if set to
+*custom/gz* and *local/gz*\ ).  For the first three styles, if set to
 *yes*, each frame will will contain two extra lines before the "ITEM:
 TIMESTEP" entry:
 
@@ -798,7 +800,7 @@ as the timestep value.
 This will output the current elapsed simulation time in current
 time units equivalent to the :doc:`thermo keyword <thermo_style>` *time*\ .
 This is to simplify post-processing of trajectories using a variable time
-step, e.g. when using :doc:`fix dt/reset <fix_dt_reset>`.
+step (e.g., when using :doc:`fix dt/reset <fix_dt_reset>`).
 The default setting is *no*\ .
 
 ----------
@@ -836,9 +838,8 @@ compression level can be controlled by the :code:`compression_level`
 keyword. File names with these styles have to end in either
 :code:`.gz` or :code:`.zst`.
 
-GZ supports compression levels from -1 (default), 0 (no compression),
-and 1 to
-9. 9 being the best compression. The COMPRESS :code:`/gz` styles use 9
+GZ supports compression levels from :math:`-1` (default), 0 (no compression),
+and 1 to 9, 9 being the best compression. The COMPRESS :code:`/gz` styles use 9
 as default compression level.
 
 Zstd offers a wider range of compression levels, including negative

From 77ad9719b3ae23347619fc51f6b6f0e7244ccf80 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 20 Aug 2022 10:25:35 -0400
Subject: [PATCH 303/443] apply suggestions from @rbberger for more readable
 code

---
 tools/python/pizza/dump.py | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py
index 52608ce461..e51f2361f7 100644
--- a/tools/python/pizza/dump.py
+++ b/tools/python/pizza/dump.py
@@ -299,9 +299,9 @@ class dump:
 
     # if snapshots are scaled, unscale them
 
-    if (not "x" in self.names) or \
-       (not "y" in self.names) or \
-       (not "z" in self.names):
+    if ("x" not in self.names) or \
+       ("y" not in self.names) or \
+       ("z" not in self.names):
       print("no unscaling could be performed")
     elif self.nsnaps > 0:
       if self.scaled(self.nsnaps-1): self.unscale()
@@ -582,8 +582,8 @@ class dump:
     pairs = self.names.items()
     str = ""
     for i in range(ncol):
-      for p in pairs:
-        if p[1] == i: str += p[0] + ' '
+      for k,v in pairs:
+        if v == i: str += k + ' '
     return str
 
   # --------------------------------------------------------------------

From bd5dea0d078bac3a3f98d40b8e2625df81343171 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 20 Aug 2022 10:26:48 -0400
Subject: [PATCH 304/443] allow selecting a list of timesteps. avoid redundant
 code

---
 tools/python/pizza/dump.py | 78 +++++++++++++++++++-------------------
 1 file changed, 39 insertions(+), 39 deletions(-)

diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py
index e51f2361f7..c7e77e33bf 100644
--- a/tools/python/pizza/dump.py
+++ b/tools/python/pizza/dump.py
@@ -16,15 +16,15 @@ 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
   if atoms have 5 or 8 columns, assign id,type,x,y,z (ix,iy,iz)
   atoms will be unscaled if stored in files as scaled
 
-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
@@ -36,20 +36,21 @@ d.map(1,"id",3,"x")               assign names to atom 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.one(N1,N2,N3)           select only timestep N1,N2,N3
+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
 
@@ -60,24 +61,24 @@ 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
     headd = 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
@@ -89,8 +90,8 @@ 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
@@ -111,7 +112,7 @@ 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
 
@@ -121,8 +122,8 @@ fx,fy,... = d.vecs(1000,"fx","fy",...)  return vector(s) for timestep N
 index,time,flag = d.iterator(0/1)          loop over dump snapshots
 time,box,atoms,bonds,tris = d.viz(index)   return list of viz objects
 d.atype = "color"                          set column returned as "type" by viz
-d.extra("dump.bond")	    		   read bond list from dump file
-d.extra(data)				   extract bond/tri/line list from data
+d.extra("dump.bond")                       read bond list from dump file
+d.extra(data)                              extract bond/tri/line list from data
 
   iterator() loops over selected timesteps
   iterator() called with arg = 0 first time, with arg = 1 on subsequent calls
@@ -1117,24 +1118,23 @@ class tselect:
 
   # --------------------------------------------------------------------
 
-  def one(self,n):
+  def one(self,*steps):
     data = self.data
+    data.nselect = 0
     for snap in data.snaps:
       snap.tselect = 0
-    i = data.findtime(n)
-    data.snaps[i].tselect = 1
-    data.nselect = 1
-    data.aselect.all()
+
+    for n in steps:
+      i = data.findtime(n)
+      data.snaps[i].tselect = 1
+      data.nselect += 1
+      data.aselect.all()
     print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
 
   # --------------------------------------------------------------------
 
   def none(self):
-    data = self.data
-    for snap in data.snaps:
-      snap.tselect = 0
-    data.nselect = 0
-    print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
+    self.one()
 
   # --------------------------------------------------------------------
 

From d3101898f16d0acd5c76274befdd36ca11704ba9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 20 Aug 2022 11:06:02 -0400
Subject: [PATCH 305/443] more python 2/3 porting for using
 compile()/eval()/exec()

---
 tools/python/pizza/dump.py | 17 ++++++++---------
 1 file changed, 8 insertions(+), 9 deletions(-)

diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py
index c7e77e33bf..83530fbc84 100644
--- a/tools/python/pizza/dump.py
+++ b/tools/python/pizza/dump.py
@@ -724,7 +724,7 @@ class dump:
       column = self.names[name]
       insert = "snap.atoms[i][%d]" % (column)
       eq = eq.replace(item,insert)
-    ceq = compile(eq,'','single')
+    ceq = compile(eq,'<string>','single')
 
     for snap in self.snaps:
       if not snap.tselect: continue
@@ -1157,11 +1157,11 @@ class tselect:
   def test(self,teststr):
     data = self.data
     snaps = data.snaps
-    cmd = "flag = " + teststr.replace("$t","snaps[i].time")
-    ccmd = compile(cmd,'','single')
+    cmd = teststr.replace("$t","snaps[i].time")
+    ccmd = compile(cmd,'<string>','eval')
     for i in range(data.nsnaps):
       if not snaps[i].tselect: continue
-      exec(ccmd)
+      flag = eval(ccmd)
       if not flag:
         snaps[i].tselect = 0
         data.nselect -= 1
@@ -1199,21 +1199,20 @@ class aselect:
     # replace all $var with snap.atoms references and compile test string
 
     pattern = "\$\w*"
-    list = re.findall(pattern,teststr)
-    for item in list:
+    matches = re.findall(pattern,teststr)
+    for item in matches:
       name = item[1:]
       column = data.names[name]
       insert = "snap.atoms[i][%d]" % column
       teststr = teststr.replace(item,insert)
-    cmd = "flag = " + teststr
-    ccmd = compile(cmd,'','single')
+    ccmd = compile(teststr,'<string>','eval')
 
     if len(args) == 0:                           # all selected timesteps
       for snap in data.snaps:
         if not snap.tselect: continue
         for i in range(snap.natoms):
           if not snap.aselect[i]: continue
-          exec(ccmd)
+          flag = eval(ccmd)
           if not flag:
             snap.aselect[i] = 0
             snap.nselect -= 1

From 8d6b62d9368340ab835901286c158c9bb8b02cfd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 20 Aug 2022 11:14:36 -0400
Subject: [PATCH 306/443] sync

---
 python/examples/pizza/dump.py | 105 +++++++++++++++++-----------------
 1 file changed, 52 insertions(+), 53 deletions(-)

diff --git a/python/examples/pizza/dump.py b/python/examples/pizza/dump.py
index 52608ce461..83530fbc84 100644
--- a/python/examples/pizza/dump.py
+++ b/python/examples/pizza/dump.py
@@ -16,15 +16,15 @@ 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
   if atoms have 5 or 8 columns, assign id,type,x,y,z (ix,iy,iz)
   atoms will be unscaled if stored in files as scaled
 
-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
@@ -36,20 +36,21 @@ d.map(1,"id",3,"x")               assign names to atom 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.one(N1,N2,N3)           select only timestep N1,N2,N3
+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
 
@@ -60,24 +61,24 @@ 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
     headd = 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
@@ -89,8 +90,8 @@ 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
@@ -111,7 +112,7 @@ 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
 
@@ -121,8 +122,8 @@ fx,fy,... = d.vecs(1000,"fx","fy",...)  return vector(s) for timestep N
 index,time,flag = d.iterator(0/1)          loop over dump snapshots
 time,box,atoms,bonds,tris = d.viz(index)   return list of viz objects
 d.atype = "color"                          set column returned as "type" by viz
-d.extra("dump.bond")	    		   read bond list from dump file
-d.extra(data)				   extract bond/tri/line list from data
+d.extra("dump.bond")                       read bond list from dump file
+d.extra(data)                              extract bond/tri/line list from data
 
   iterator() loops over selected timesteps
   iterator() called with arg = 0 first time, with arg = 1 on subsequent calls
@@ -299,9 +300,9 @@ class dump:
 
     # if snapshots are scaled, unscale them
 
-    if (not "x" in self.names) or \
-       (not "y" in self.names) or \
-       (not "z" in self.names):
+    if ("x" not in self.names) or \
+       ("y" not in self.names) or \
+       ("z" not in self.names):
       print("no unscaling could be performed")
     elif self.nsnaps > 0:
       if self.scaled(self.nsnaps-1): self.unscale()
@@ -582,8 +583,8 @@ class dump:
     pairs = self.names.items()
     str = ""
     for i in range(ncol):
-      for p in pairs:
-        if p[1] == i: str += p[0] + ' '
+      for k,v in pairs:
+        if v == i: str += k + ' '
     return str
 
   # --------------------------------------------------------------------
@@ -723,7 +724,7 @@ class dump:
       column = self.names[name]
       insert = "snap.atoms[i][%d]" % (column)
       eq = eq.replace(item,insert)
-    ceq = compile(eq,'','single')
+    ceq = compile(eq,'<string>','single')
 
     for snap in self.snaps:
       if not snap.tselect: continue
@@ -1117,24 +1118,23 @@ class tselect:
 
   # --------------------------------------------------------------------
 
-  def one(self,n):
+  def one(self,*steps):
     data = self.data
+    data.nselect = 0
     for snap in data.snaps:
       snap.tselect = 0
-    i = data.findtime(n)
-    data.snaps[i].tselect = 1
-    data.nselect = 1
-    data.aselect.all()
+
+    for n in steps:
+      i = data.findtime(n)
+      data.snaps[i].tselect = 1
+      data.nselect += 1
+      data.aselect.all()
     print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
 
   # --------------------------------------------------------------------
 
   def none(self):
-    data = self.data
-    for snap in data.snaps:
-      snap.tselect = 0
-    data.nselect = 0
-    print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
+    self.one()
 
   # --------------------------------------------------------------------
 
@@ -1157,11 +1157,11 @@ class tselect:
   def test(self,teststr):
     data = self.data
     snaps = data.snaps
-    cmd = "flag = " + teststr.replace("$t","snaps[i].time")
-    ccmd = compile(cmd,'','single')
+    cmd = teststr.replace("$t","snaps[i].time")
+    ccmd = compile(cmd,'<string>','eval')
     for i in range(data.nsnaps):
       if not snaps[i].tselect: continue
-      exec(ccmd)
+      flag = eval(ccmd)
       if not flag:
         snaps[i].tselect = 0
         data.nselect -= 1
@@ -1199,21 +1199,20 @@ class aselect:
     # replace all $var with snap.atoms references and compile test string
 
     pattern = "\$\w*"
-    list = re.findall(pattern,teststr)
-    for item in list:
+    matches = re.findall(pattern,teststr)
+    for item in matches:
       name = item[1:]
       column = data.names[name]
       insert = "snap.atoms[i][%d]" % column
       teststr = teststr.replace(item,insert)
-    cmd = "flag = " + teststr
-    ccmd = compile(cmd,'','single')
+    ccmd = compile(teststr,'<string>','eval')
 
     if len(args) == 0:                           # all selected timesteps
       for snap in data.snaps:
         if not snap.tselect: continue
         for i in range(snap.natoms):
           if not snap.aselect[i]: continue
-          exec(ccmd)
+          flag = eval(ccmd)
           if not flag:
             snap.aselect[i] = 0
             snap.nselect -= 1

From d0a37644b7efcfad4967daff4f9a185de52276cd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 20 Aug 2022 20:12:31 -0400
Subject: [PATCH 307/443] remove redundant copies of pizza.py files

---
 python/examples/pizza/dump.py    | 1238 ------------------------------
 python/examples/pizza/gnu.py     |  390 ----------
 python/examples/pizza/pdbfile.py |  299 --------
 3 files changed, 1927 deletions(-)
 delete mode 100644 python/examples/pizza/dump.py
 delete mode 100644 python/examples/pizza/gnu.py
 delete mode 100644 python/examples/pizza/pdbfile.py

diff --git a/python/examples/pizza/dump.py b/python/examples/pizza/dump.py
deleted file mode 100644
index 83530fbc84..0000000000
--- a/python/examples/pizza/dump.py
+++ /dev/null
@@ -1,1238 +0,0 @@
-# Pizza.py toolkit, https://lammps.github.io/pizza
-# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
-#
-# 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
-# the GNU General Public License.
-
-# for python3 compatibility
-
-from __future__ import print_function
-
-# dump tool
-
-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
-
-  incomplete and duplicate snapshots are deleted
-  if atoms have 5 or 8 columns, assign id,type,x,y,z (ix,iy,iz)
-  atoms will be unscaled if stored in files as scaled
-
-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
-  return time stamp of snapshot read
-  return -1 if no snapshots left or last snapshot is incomplete
-  no column name assignment or unscaling is performed
-
-d.map(1,"id",3,"x")               assign names to atom 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.one(N1,N2,N3)           select only timestep N1,N2,N3
-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
-
-  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 $t for timestep value
-    Python comparison syntax: == != < > <= >= and or
-
-d.aselect.all()                               select all atoms in all steps
-d.aselect.all(N)                              select all atoms in one step
-d.aselect.test("$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
-
-  all() with no args selects atoms from currently selected timesteps
-  test() with one arg selects atoms from currently selected timesteps
-  test() sub-selects from currently selected atoms
-  test() uses a Python Boolean expression with $ for atom attributes
-    Python comparison syntax: == != < > <= >= and or
-    $name must end with a space
-
-d.write("file")                    write selected steps/atoms to dump file
-d.write("file",head,app)           write selected steps/atoms to dump file
-d.scatter("tmp")                   write selected steps/atoms to multiple files
-
-  write() can be specified with 2 additional flags
-    headd = 0/1 for no/yes snapshot header, app = 0/1 for write vs append
-  scatter() files are given timestep suffix: e.g. tmp.0, tmp.100, etc
-
-d.scale()                          scale x,y,z to 0-1 for all timesteps
-d.scale(100)                       scale atom coords for timestep N
-d.unscale()                        unscale x,y,z to box size to all timesteps
-d.unscale(1000)                    unscale atom coords for timestep N
-d.wrap()                           wrap x,y,z into periodic box via ix,iy,iz
-d.unwrap()                         unwrap x,y,z out of box via ix,iy,iz
-d.owrap("other")                   wrap x,y,z to same image as another atom
-d.sort()                           sort atoms by atom ID in all selected steps
-d.sort("x")                        sort atoms by column value in all steps
-d.sort(1000)                       sort atoms in timestep N
-
-  scale(), unscale(), wrap(), unwrap(), owrap() operate on all steps and atoms
-  wrap(), unwrap(), owrap() require ix,iy,iz be defined
-  owrap() requires a column be defined which contains an atom ID
-    name of that column is the argument to owrap()
-    x,y,z for each atom is wrapped to same image as the associated atom ID
-    useful for wrapping all molecule's atoms the same so it is contiguous
-
-m1,m2 = d.minmax("type")               find min/max values for a column
-d.set("$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
-
-  minmax() operates on selected timesteps and atoms
-  set() operates on selected timesteps and atoms
-    left hand side column is created if necessary
-    left-hand side column is unset or unchanged for non-selected atoms
-    equation is in Python syntax
-    use $ for column names, $name must end with a space
-  setv() operates on selected timesteps and atoms
-    if column label does not exist, column is created
-    values in vector are assigned sequentially to atoms, so may want to sort()
-    length of vector must match # of selected atoms
-  spread() operates on selected timesteps and atoms
-    min and max are found for 1st specified column across all selected atoms
-    atom's value is linear mapping (1-N) between min and max
-    that is stored in 2nd column (created if needed)
-    useful for creating a color map
-  clone() operates on selected timesteps and atoms
-    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
-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
-time,box,atoms,bonds,tris = d.viz(index)   return list of viz objects
-d.atype = "color"                          set column returned as "type" by viz
-d.extra("dump.bond")                       read bond list from dump file
-d.extra(data)                              extract bond/tri/line list from data
-
-  iterator() loops over selected timesteps
-  iterator() called with arg = 0 first time, with arg = 1 on subsequent calls
-    index = index within dump object (0 to # of snapshots)
-    time = timestep value
-    flag = -1 when iteration is done, 1 otherwise
-  viz() returns info for selected atoms for specified timestep index
-    time = timestep value
-    box = [xlo,ylo,zlo,xhi,yhi,zhi]
-    atoms = id,type,x,y,z for each atom as 2d array
-    bonds = id,type,x1,y1,z1,x2,y2,z2,t1,t2 for each bond as 2d array
-      if bonds() was used to define bonds, else empty list
-    tris = id,type,x1,y1,z1,x2,y2,z2,x3,y3,z3,nx,ny,nz for each tri as 2d array
-      if extra() was used to define tris, else empty list
-    lines = id,type,x1,y1,z1,x2,y2,z2 for each line as 2d array
-      if extra() was used to define lines, else empty list
-  atype is column name viz() will return as atom type (def = "type")
-  extra() stores list of bonds/tris/lines to return each time viz() is called
-"""
-
-# History
-#   8/05, Steve Plimpton (SNL): original version
-#   12/09, David Hart (SNL): allow use of NumPy or Numeric
-#   03/17, Richard Berger (Temple U): improve Python 3 compatibility,
-#                                     simplify read_snapshot by using reshape
-#   08/22, Axel Kohlmeyer (Temple U): remove Numeric, more Python 2/3 compatibility
-
-# ToDo list
-#   try to optimize this line in read_snap: words += f.readline().split()
-#   allow $name in aselect.test() and set() to end with non-space
-#   should next() snapshot be auto-unscaled ?
-
-# Variables
-#   flist = list of dump file names
-#   increment = 1 if reading snapshots one-at-a-time
-#   nextfile = which file to read from via next()
-#   eof = ptr into current file for where to read via next()
-#   nsnaps = # of snapshots
-#   nselect = # of selected snapshots
-#   snaps = list of snapshots
-#   names = dictionary of column names:
-#     key = "id", value = column # (0 to M-1)
-#   tselect = class for time selection
-#   aselect = class for atom selection
-#   atype = name of vector used as atom type by viz extract
-#   bondflag = 0 if no bonds, 1 if they are defined statically
-#   bondlist = static list of bonds to viz() return for all snapshots
-#     only a list of atom pairs, coords have to be created for each snapshot
-#   triflag = 0 if no tris, 1 if they are defined statically, 2 if dynamic
-#   trilist = static list of tris to return via viz() for all snapshots
-#   lineflag = 0 if no lines, 1 if they are defined statically
-#   linelist = static list of lines to return via viz() for all snapshots
-#   Snap = one snapshot
-#     time = time stamp
-#     tselect = 0/1 if this snapshot selected
-#     natoms = # of atoms
-#     nselect = # of selected atoms in this snapshot
-#     aselect[i] = 0/1 for each atom
-#     xlo,xhi,ylo,yhi,zlo,zhi = box bounds (float)
-#     atoms[i][j] = 2d array of floats, i = 0 to natoms-1, j = 0 to ncols-1
-
-# Imports and external programs
-
-import sys, re, glob, types
-from os import popen
-from math import *             # any function could be used by set()
-
-import numpy as np
-
-try: from DEFAULTS import PIZZA_GUNZIP
-except: PIZZA_GUNZIP = "gunzip"
-
-# --------------------------------------------------------------------
-# wrapper to convert old style comparision function to key function
-
-def cmp2key(oldcmp):
-    class keycmp:
-      def __init__(self, obj, *args):
-        self.obj = obj
-      def __lt__(self, other):
-        return oldcmp(self.obj,other.obj) < 0
-      def __gt__(self, other):
-        return oldcmp(self.obj,other.obj) > 0
-      def __eq__(self, other):
-        return oldcmp(self.obj,other.obj) == 0
-    return keycmp
-
-# Class definition
-
-class dump:
-
-  # --------------------------------------------------------------------
-
-  def __init__(self,*list):
-    self.snaps = []
-    self.nsnaps = self.nselect = 0
-    self.names = {}
-    self.tselect = tselect(self)
-    self.aselect = aselect(self)
-    self.atype = "type"
-    self.bondflag = 0
-    self.bondlist = []
-    self.triflag = 0
-    self.trilist = []
-    self.triobj = 0
-    self.lineflag = 0
-    self.linelist = []
-
-    # flist = list of all dump file names
-
-    words = list[0].split()
-    self.flist = []
-    for word in words: self.flist += glob.glob(word)
-    if len(self.flist) == 0 and len(list) == 1:
-      raise Exception("no dump file specified")
-
-    if len(list) == 1:
-      self.increment = 0
-      self.read_all()
-    else:
-      self.increment = 1
-      self.nextfile = 0
-      self.eof = 0
-
-  # --------------------------------------------------------------------
-
-  def read_all(self):
-
-    # read all snapshots from each file
-    # test for gzipped files
-
-    for file in self.flist:
-      if file[-3:] == ".gz":
-        f = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r')
-      else: f = open(file)
-
-      snap = self.read_snapshot(f)
-      while snap:
-        self.snaps.append(snap)
-        print(snap.time,end=' ')
-        sys.stdout.flush()
-        snap = self.read_snapshot(f)
-
-      f.close()
-    print()
-
-    # sort entries by timestep, cull duplicates
-
-    self.snaps.sort(key=cmp2key(self.compare_time))
-    self.cull()
-    self.nsnaps = len(self.snaps)
-    print("read %d snapshots" % self.nsnaps)
-
-    # select all timesteps and atoms
-
-    self.tselect.all()
-
-    # set default names for atom columns if file wasn't self-describing
-
-    if len(self.snaps) == 0:
-      print("no column assignments made")
-    elif len(self.names):
-      print("assigned columns:",self.names2str())
-    elif self.snaps[0].atoms is None:
-      print("no column assignments made")
-    elif len(self.snaps[0].atoms[0]) == 5:
-      self.map(1,"id",2,"type",3,"x",4,"y",5,"z")
-      print("assigned columns:",self.names2str())
-    elif len(self.snaps[0].atoms[0]) == 8:
-      self.map(1,"id",2,"type",3,"x",4,"y",5,"z",6,"ix",7,"iy",8,"iz")
-      print("assigned columns:",self.names2str())
-    else:
-      print("no column assignments made")
-
-    # if snapshots are scaled, unscale them
-
-    if ("x" not in self.names) or \
-       ("y" not in self.names) or \
-       ("z" not in self.names):
-      print("no unscaling could be performed")
-    elif self.nsnaps > 0:
-      if self.scaled(self.nsnaps-1): self.unscale()
-      else: print("dump is already unscaled")
-
-  # --------------------------------------------------------------------
-  # read next snapshot from list of files
-
-  def next(self):
-
-    if not self.increment: raise Exception("cannot read incrementally")
-
-    # read next snapshot in current file using eof as pointer
-    # if fail, try next file
-    # if new snapshot time stamp already exists, read next snapshot
-
-    while 1:
-      f = open(self.flist[self.nextfile],'rb')
-      f.seek(self.eof)
-      snap = self.read_snapshot(f)
-      if not snap:
-        self.nextfile += 1
-        if self.nextfile == len(self.flist): return -1
-        f.close()
-        self.eof = 0
-        continue
-      self.eof = f.tell()
-      f.close()
-      try:
-        self.findtime(snap.time)
-        continue
-      except: break
-
-    # select the new snapshot with all its atoms
-
-    self.snaps.append(snap)
-    snap = self.snaps[self.nsnaps]
-    snap.tselect = 1
-    snap.nselect = snap.natoms
-    for i in range(snap.natoms): snap.aselect[i] = 1
-    self.nsnaps += 1
-    self.nselect += 1
-
-    return snap.time
-
-  # --------------------------------------------------------------------
-  # read a single snapshot from file f
-  # return snapshot or 0 if failed
-  # assign column names if not already done and file is self-describing
-  # convert xs,xu to x
-
-  def read_snapshot(self,f):
-    try:
-      snap = Snap()
-      item = f.readline()
-      snap.time = int(f.readline().split()[0])    # just grab 1st field
-      item = f.readline()
-      snap.natoms = int(f.readline())
-
-      snap.aselect = np.zeros(snap.natoms)
-
-      item = f.readline()
-      words = f.readline().split()
-      snap.xlo,snap.xhi = float(words[0]),float(words[1])
-      words = f.readline().split()
-      snap.ylo,snap.yhi = float(words[0]),float(words[1])
-      words = f.readline().split()
-      snap.zlo,snap.zhi = float(words[0]),float(words[1])
-
-      item = f.readline()
-      if len(self.names) == 0:
-        words = item.split()[2:]
-        if len(words):
-          for i in range(len(words)):
-            if words[i] == "xs" or words[i] == "xu":
-              self.names["x"] = i
-            elif words[i] == "ys" or words[i] == "yu":
-              self.names["y"] = i
-            elif words[i] == "zs" or words[i] == "zu":
-              self.names["z"] = i
-            else: self.names[words[i]] = i
-
-      if snap.natoms:
-        words = f.readline().split()
-        ncol = len(words)
-        for i in range(1,snap.natoms):
-          words += f.readline().split()
-        floats = map(float,words)
-        atom_data = np.array(list(floats),np.float)
-
-        snap.atoms = atom_data.reshape((snap.natoms, ncol))
-      else:
-        snap.atoms = None
-      return snap
-    except:
-      return None
-
-  # --------------------------------------------------------------------
-  # decide if snapshot i is scaled/unscaled from coords of first and last atom
-
-  def scaled(self,i):
-    ix = self.names["x"]
-    iy = self.names["y"]
-    iz = self.names["z"]
-    natoms = self.snaps[i].natoms
-    if natoms == 0: return 0
-    x1 = self.snaps[i].atoms[0][ix]
-    y1 = self.snaps[i].atoms[0][iy]
-    z1 = self.snaps[i].atoms[0][iz]
-    x2 = self.snaps[i].atoms[natoms-1][ix]
-    y2 = self.snaps[i].atoms[natoms-1][iy]
-    z2 = self.snaps[i].atoms[natoms-1][iz]
-    if x1 >= -0.1 and x1 <= 1.1 and y1 >= -0.1 and y1 <= 1.1 and \
-       z1 >= -0.1 and z1 <= 1.1 and x2 >= -0.1 and x2 <= 1.1 and \
-       y2 >= -0.1 and y2 <= 1.1 and z2 >= -0.1 and z2 <= 1.1:
-      return 1
-    else: return 0
-
-  # --------------------------------------------------------------------
-  # map atom column names
-
-  def map(self,*pairs):
-    if len(pairs) % 2 != 0:
-      raise Exception("dump map() requires pairs of mappings")
-    for i in range(0,len(pairs),2):
-      j = i + 1
-      self.names[pairs[j]] = pairs[i]-1
-
-  # delete unselected snapshots
-
-  # --------------------------------------------------------------------
-
-  def delete(self):
-    ndel = i = 0
-    while i < self.nsnaps:
-      if not self.snaps[i].tselect:
-        del self.snaps[i]
-        self.nsnaps -= 1
-        ndel += 1
-      else: i += 1
-    print("%d snapshots deleted" % ndel)
-    print("%d snapshots remaining" % self.nsnaps)
-
-  # --------------------------------------------------------------------
-  # scale coords to 0-1 for all snapshots or just one
-
-  def scale(self,*list):
-    if len(list) == 0:
-      print("Scaling dump ...")
-      x = self.names["x"]
-      y = self.names["y"]
-      z = self.names["z"]
-      for snap in self.snaps: self.scale_one(snap,x,y,z)
-    else:
-      i = self.findtime(list[0])
-      x = self.names["x"]
-      y = self.names["y"]
-      z = self.names["z"]
-      self.scale_one(self.snaps[i],x,y,z)
-
-  # --------------------------------------------------------------------
-
-  def scale_one(self,snap,x,y,z):
-    xprdinv = 1.0 / (snap.xhi - snap.xlo)
-    yprdinv = 1.0 / (snap.yhi - snap.ylo)
-    zprdinv = 1.0 / (snap.zhi - snap.zlo)
-    atoms = snap.atoms
-    atoms[:,x] = (atoms[:,x] - snap.xlo) * xprdinv
-    atoms[:,y] = (atoms[:,y] - snap.ylo) * yprdinv
-    atoms[:,z] = (atoms[:,z] - snap.zlo) * zprdinv
-
-  # --------------------------------------------------------------------
-  # unscale coords from 0-1 to box size for all snapshots or just one
-
-  def unscale(self,*list):
-    if len(list) == 0:
-      print("Unscaling dump ...")
-      x = self.names["x"]
-      y = self.names["y"]
-      z = self.names["z"]
-      for snap in self.snaps: self.unscale_one(snap,x,y,z)
-    else:
-      i = self.findtime(list[0])
-      x = self.names["x"]
-      y = self.names["y"]
-      z = self.names["z"]
-      self.unscale_one(self.snaps[i],x,y,z)
-
-  # --------------------------------------------------------------------
-
-  def unscale_one(self,snap,x,y,z):
-    xprd = snap.xhi - snap.xlo
-    yprd = snap.yhi - snap.ylo
-    zprd = snap.zhi - snap.zlo
-    atoms = snap.atoms
-    atoms[:,x] = snap.xlo + atoms[:,x]*xprd
-    atoms[:,y] = snap.ylo + atoms[:,y]*yprd
-    atoms[:,z] = snap.zlo + atoms[:,z]*zprd
-
-  # --------------------------------------------------------------------
-  # wrap coords from outside box to inside
-
-  def wrap(self):
-    print("Wrapping dump ...")
-
-    x = self.names["x"]
-    y = self.names["y"]
-    z = self.names["z"]
-    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
-      zprd = snap.zhi - snap.zlo
-      atoms = snap.atoms
-      atoms[:,x] -= atoms[:,ix]*xprd
-      atoms[:,y] -= atoms[:,iy]*yprd
-      atoms[:,z] -= atoms[:,iz]*zprd
-
-  # --------------------------------------------------------------------
-  # unwrap coords from inside box to outside
-
-  def unwrap(self):
-    print("Unwrapping dump ...")
-
-    x = self.names["x"]
-    y = self.names["y"]
-    z = self.names["z"]
-    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
-      zprd = snap.zhi - snap.zlo
-      atoms = snap.atoms
-      atoms[:,x] += atoms[:,ix]*xprd
-      atoms[:,y] += atoms[:,iy]*yprd
-      atoms[:,z] += atoms[:,iz]*zprd
-
-  # --------------------------------------------------------------------
-  # wrap coords to same image as atom ID stored in "other" column
-
-  def owrap(self,other):
-    print("Wrapping to other ...")
-
-    id = self.names["id"]
-    x = self.names["x"]
-    y = self.names["y"]
-    z = self.names["z"]
-    ix = self.names["ix"]
-    iy = self.names["iy"]
-    iz = self.names["iz"]
-    iother = self.names[other]
-
-    for snap in self.snaps:
-      xprd = snap.xhi - snap.xlo
-      yprd = snap.yhi - snap.ylo
-      zprd = snap.zhi - snap.zlo
-      atoms = snap.atoms
-      ids = {}
-      for i in range(snap.natoms):
-        ids[atoms[i][id]] = i
-      for i in range(snap.natoms):
-        j = ids[atoms[i][iother]]
-        atoms[i][x] += (atoms[i][ix]-atoms[j][ix])*xprd
-        atoms[i][y] += (atoms[i][iy]-atoms[j][iy])*yprd
-        atoms[i][z] += (atoms[i][iz]-atoms[j][iz])*zprd
-
-  # --------------------------------------------------------------------
-  # convert column names assignment to a string, in column order
-
-  def names2str(self):
-    ncol = len(self.snaps[0].atoms[0])
-    pairs = self.names.items()
-    str = ""
-    for i in range(ncol):
-      for k,v in pairs:
-        if v == i: str += k + ' '
-    return str
-
-  # --------------------------------------------------------------------
-  # sort atoms by atom ID in all selected timesteps by default
-  # if arg = string, sort all steps by that column
-  # if arg = numeric, sort atoms in single step
-
-  def sort(self,*list):
-    if len(list) == 0:
-      print("Sorting selected snapshots ...")
-      id = self.names["id"]
-      for snap in self.snaps:
-        if snap.tselect: self.sort_one(snap,id)
-    elif type(list[0]) is types.StringType:
-      print("Sorting selected snapshots by %s ..." % list[0])
-      id = self.names[list[0]]
-      for snap in self.snaps:
-        if snap.tselect: self.sort_one(snap,id)
-    else:
-      i = self.findtime(list[0])
-      id = self.names["id"]
-      self.sort_one(self.snaps[i],id)
-
-  # --------------------------------------------------------------------
-  # sort a single snapshot by ID column
-
-  def sort_one(self,snap,id):
-    atoms = snap.atoms
-    ids = atoms[:,id]
-    ordering = np.argsort(ids)
-    for i in range(len(atoms[0])):
-      atoms[:,i] = np.take(atoms[:,i],ordering)
-
-  # --------------------------------------------------------------------
-  # write a single dump file from current selection
-
-  def write(self,file,header=1,append=0):
-    if len(self.snaps): namestr = self.names2str()
-    if not append: f = open(file,"w")
-    else: f = open(file,"a")
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      print(snap.time,end=' ')
-      sys.stdout.flush()
-
-      if header:
-        print("ITEM: TIMESTEP",file=f)
-        print(snap.time,file=f)
-        print("ITEM: NUMBER OF ATOMS",file=f)
-        print(snap.nselect,file=f)
-        print("ITEM: BOX BOUNDS",file=f)
-        print(snap.xlo,snap.xhi,file=f)
-        print(snap.ylo,snap.yhi,file=f)
-        print(snap.zlo,snap.zhi,file=f)
-        print("ITEM: ATOMS",namestr,file=f)
-
-      atoms = snap.atoms
-      nvalues = len(atoms[0])
-      for i in range(snap.natoms):
-        if not snap.aselect[i]: continue
-        line = ""
-        for j in range(nvalues):
-          if (j < 2):
-            line += str(int(atoms[i][j])) + " "
-          else:
-            line += str(atoms[i][j]) + " "
-        print(line,file=f)
-    f.close()
-    print("\n%d snapshots" % self.nselect)
-
-  # --------------------------------------------------------------------
-  # write one dump file per snapshot from current selection
-
-  def scatter(self,root):
-    if len(self.snaps): namestr = self.names2str()
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      print(snap.time,end=' ')
-      sys.stdout.flush()
-
-      file = root + "." + str(snap.time)
-      f = open(file,"w")
-      print("ITEM: TIMESTEP",file=f)
-      print(snap.time,file=f)
-      print("ITEM: NUMBER OF ATOMS",file=f)
-      print(snap.nselect,file=f)
-      print("ITEM: BOX BOUNDS",file=f)
-      print(snap.xlo,snap.xhi,file=f)
-      print(snap.ylo,snap.yhi,file=f)
-      print(snap.zlo,snap.zhi,file=f)
-      print("ITEM: ATOMS",namestr,file=f)
-
-      atoms = snap.atoms
-      nvalues = len(atoms[0])
-      for i in range(snap.natoms):
-        if not snap.aselect[i]: continue
-        line = ""
-        for j in range(nvalues):
-          if (j < 2):
-            line += str(int(atoms[i][j])) + " "
-          else:
-            line += str(atoms[i][j]) + " "
-        print(line,file=f)
-      f.close()
-    print("\n%d snapshots" % self.nselect)
-
-  # --------------------------------------------------------------------
-  # find min/max across all selected snapshots/atoms for a particular column
-
-  def minmax(self,colname):
-    icol = self.names[colname]
-    min = 1.0e20
-    max = -min
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      atoms = snap.atoms
-      for i in range(snap.natoms):
-        if not snap.aselect[i]: continue
-        if atoms[i][icol] < min: min = atoms[i][icol]
-        if atoms[i][icol] > max: max = atoms[i][icol]
-    return (min,max)
-
-  # --------------------------------------------------------------------
-  # set a column value via an equation for all selected snapshots
-
-  def set(self,eq):
-    print("Setting ...")
-    pattern = "\$\w*"
-    list = re.findall(pattern,eq)
-
-    lhs = list[0][1:]
-    if not lhs in self.names:
-      self.newcolumn(lhs)
-
-    for item in list:
-      name = item[1:]
-      column = self.names[name]
-      insert = "snap.atoms[i][%d]" % (column)
-      eq = eq.replace(item,insert)
-    ceq = compile(eq,'<string>','single')
-
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      for i in range(snap.natoms):
-        if snap.aselect[i]: exec(ceq)
-
-  # --------------------------------------------------------------------
-  # set a column value via an input vec for all selected snapshots/atoms
-
-  def setv(self,colname,vec):
-    print("Setting ...")
-    if not colname in self.names:
-      self.newcolumn(colname)
-    icol = self.names[colname]
-
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      if snap.nselect != len(vec):
-        raise Exception("vec length does not match # of selected atoms")
-      atoms = snap.atoms
-      m = 0
-      for i in range(snap.natoms):
-        if snap.aselect[i]:
-          atoms[i][icol] = vec[m]
-          m += 1
-
-  # --------------------------------------------------------------------
-  # clone value in col across selected timesteps for atoms with same ID
-
-  def clone(self,nstep,col):
-    istep = self.findtime(nstep)
-    icol = self.names[col]
-    id = self.names["id"]
-    ids = {}
-    for i in range(self.snaps[istep].natoms):
-      ids[self.snaps[istep].atoms[i][id]] = i
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      atoms = snap.atoms
-      for i in range(snap.natoms):
-        if not snap.aselect[i]: continue
-        j = ids[atoms[i][id]]
-        atoms[i][icol] = self.snaps[istep].atoms[j][icol]
-
-  # --------------------------------------------------------------------
-  # values in old column are spread as ints from 1-N and assigned to new column
-
-  def spread(self,old,n,new):
-    iold = self.names[old]
-    if not new in self.names: self.newcolumn(new)
-    inew = self.names[new]
-
-    min,max = self.minmax(old)
-    print("min/max = ",min,max)
-
-    gap = max - min
-    invdelta = n/gap
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      atoms = snap.atoms
-      for i in range(snap.natoms):
-        if not snap.aselect[i]: continue
-        ivalue = int((atoms[i][iold] - min) * invdelta) + 1
-        if ivalue > n: ivalue = n
-        if ivalue < 1: ivalue = 1
-        atoms[i][inew] = ivalue
-
-  # --------------------------------------------------------------------
-  # return vector of selected snapshot time stamps
-
-  def time(self):
-    vec = self.nselect * [0]
-    i = 0
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      vec[i] = snap.time
-      i += 1
-    return vec
-
-  # --------------------------------------------------------------------
-  # extract vector(s) of values for atom ID n at each selected timestep
-
-  def atom(self,n,*list):
-    if len(list) == 0:
-      raise Exception("no columns specified")
-    columns = []
-    values = []
-    for name in list:
-      columns.append(self.names[name])
-      values.append(self.nselect * [0])
-    ncol = len(columns)
-
-    id = self.names["id"]
-    m = 0
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      atoms = snap.atoms
-      for i in range(snap.natoms):
-        if atoms[i][id] == n: break
-      if atoms[i][id] != n:
-        raise Exception("could not find atom ID in snapshot")
-      for j in range(ncol):
-        values[j][m] = atoms[i][columns[j]]
-      m += 1
-
-    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 Exception("no columns specified")
-    columns = []
-    values = []
-    for name in list:
-      columns.append(self.names[name])
-      values.append(snap.nselect * [0])
-    ncol = len(columns)
-
-    m = 0
-    for i in range(snap.natoms):
-      if not snap.aselect[i]: continue
-      for j in range(ncol):
-        values[j][m] = snap.atoms[i][columns[j]]
-      m += 1
-
-    if len(list) == 1: return values[0]
-    else: return values
-
-  # --------------------------------------------------------------------
-  # add a new column to every snapshot and set value to 0
-  # set the name of the column to str
-
-  def newcolumn(self,str):
-    ncol = len(self.snaps[0].atoms[0])
-    self.map(ncol+1,str)
-    for snap in self.snaps:
-      atoms = snap.atoms
-      newatoms = np.zeros((snap.natoms,ncol+1),np.float)
-      newatoms[:,0:ncol] = snap.atoms
-      snap.atoms = newatoms
-
-  # --------------------------------------------------------------------
-  # sort snapshots on time stamp
-
-  def compare_time(self,a,b):
-    if a.time < b.time:
-      return -1
-    elif a.time > b.time:
-      return 1
-    else:
-      return 0
-
-  # --------------------------------------------------------------------
-  # delete successive snapshots with duplicate time stamp
-
-  def cull(self):
-    i = 1
-    while i < len(self.snaps):
-      if self.snaps[i].time == self.snaps[i-1].time:
-        del self.snaps[i]
-      else:
-        i += 1
-
-  # --------------------------------------------------------------------
-  # iterate over selected snapshots
-
-  def iterator(self,flag):
-    start = 0
-    if flag: start = self.iterate + 1
-    for i in range(start,self.nsnaps):
-      if self.snaps[i].tselect:
-        self.iterate = i
-        return i,self.snaps[i].time,1
-    return 0,0,-1
-
-  # --------------------------------------------------------------------
-  # return list of atoms to viz for snapshot isnap
-  # augment with bonds, tris, lines if extra() was invoked
-
-  def viz(self,isnap):
-    snap = self.snaps[isnap]
-
-    time = snap.time
-    box = [snap.xlo,snap.ylo,snap.zlo,snap.xhi,snap.yhi,snap.zhi]
-    id = self.names["id"]
-    type = self.names[self.atype]
-    x = self.names["x"]
-    y = self.names["y"]
-    z = self.names["z"]
-
-    # create atom list needed by viz from id,type,x,y,z
-    # need Numeric/Numpy mode here
-
-    atoms = []
-    for i in range(snap.natoms):
-      if not snap.aselect[i]: continue
-      atom = snap.atoms[i]
-      atoms.append([atom[id],atom[type],atom[x],atom[y],atom[z]])
-
-    # create list of current bond coords from static bondlist
-    # alist = dictionary of atom IDs for atoms list
-    # lookup bond atom IDs in alist and grab their coords
-    # try is used since some atoms may be unselected
-    #   any bond with unselected atom is not returned to viz caller
-    # need Numeric/Numpy mode here
-
-    bonds = []
-    if self.bondflag:
-      alist = {}
-      for i in range(len(atoms)): alist[int(atoms[i][0])] = i
-      for bond in self.bondlist:
-        try:
-          i = alist[bond[2]]
-          j = alist[bond[3]]
-          atom1 = atoms[i]
-          atom2 = atoms[j]
-          bonds.append([bond[0],bond[1],atom1[2],atom1[3],atom1[4],
-                        atom2[2],atom2[3],atom2[4],atom1[1],atom2[1]])
-        except: continue
-
-    tris = []
-    if self.triflag:
-      if self.triflag == 1: tris = self.trilist
-      elif self.triflag == 2:
-        timetmp,boxtmp,atomstmp,bondstmp, \
-        tris,linestmp = self.triobj.viz(time,1)
-
-    lines = []
-    if self.lineflag: lines = self.linelist
-
-    return time,box,atoms,bonds,tris,lines
-
-  # --------------------------------------------------------------------
-
-  def findtime(self,n):
-    for i, snap in enumerate(self.snaps):
-      if snap.time == n: return i
-    raise Exception("no step %d exists" % n)
-
-  # --------------------------------------------------------------------
-  # return maximum box size across all selected snapshots
-
-  def maxbox(self):
-    xlo = ylo = zlo = None
-    xhi = yhi = zhi = None
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      if xlo is None or snap.xlo < xlo: xlo = snap.xlo
-      if xhi is None or snap.xhi > xhi: xhi = snap.xhi
-      if ylo is None or snap.ylo < ylo: ylo = snap.ylo
-      if yhi is None or snap.yhi > yhi: yhi = snap.yhi
-      if zlo is None or snap.zlo < zlo: zlo = snap.zlo
-      if zhi is None or snap.zhi > zhi: zhi = snap.zhi
-    return [xlo,ylo,zlo,xhi,yhi,zhi]
-
-  # --------------------------------------------------------------------
-  # return maximum atom type across all selected snapshots and atoms
-
-  def maxtype(self):
-    icol = self.names["type"]
-    max = 0
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      atoms = snap.atoms
-      for i in range(snap.natoms):
-        if not snap.aselect[i]: continue
-        if atoms[i][icol] > max: max = atoms[i][icol]
-    return int(max)
-
-  # --------------------------------------------------------------------
-  # grab bonds/tris/lines from another object
-
-  def extra(self,arg):
-
-    # read bonds from bond dump file
-
-    if type(arg) is types.StringType:
-      try:
-        f = open(arg,'r')
-
-        item = f.readline()
-        time = int(f.readline())
-        item = f.readline()
-        nbonds = int(f.readline())
-        item = f.readline()
-        if not re.search("BONDS",item):
-          raise Exception("could not read bonds from dump file")
-
-        words = f.readline().split()
-        ncol = len(words)
-        for i in range(1,nbonds):
-          words += f.readline().split()
-        f.close()
-
-        # convert values to int and absolute value since can be negative types
-
-        bondlist = np.zeros((nbonds,4),np.int)
-        ints = [abs(int(value)) for value in words]
-        start = 0
-        stop = 4
-        for i in range(nbonds):
-          bondlist[i] = ints[start:stop]
-          start += ncol
-          stop += ncol
-        if bondlist:
-          self.bondflag = 1
-          self.bondlist = bondlist
-      except:
-        raise Exception("could not read from bond dump file")
-
-    # request bonds from data object
-
-    elif type(arg) is types.InstanceType and ".data" in str(arg.__class__):
-      try:
-        bondlist = []
-        bondlines = arg.sections["Bonds"]
-        for line in bondlines:
-          words = line.split()
-          bondlist.append([int(words[0]),int(words[1]),
-                           int(words[2]),int(words[3])])
-        if bondlist:
-          self.bondflag = 1
-          self.bondlist = bondlist
-      except:
-        raise Exception("could not extract bonds from data object")
-
-    # request tris/lines from cdata object
-
-    elif type(arg) is types.InstanceType and ".cdata" in str(arg.__class__):
-      try:
-        tmp,tmp,tmp,tmp,tris,lines = arg.viz(0)
-        if tris:
-          self.triflag = 1
-          self.trilist = tris
-        if lines:
-          self.lineflag = 1
-          self.linelist = lines
-      except:
-        raise Exception("could not extract tris/lines from cdata object")
-
-    # request tris from mdump object
-
-    elif type(arg) is types.InstanceType and ".mdump" in str(arg.__class__):
-      try:
-        self.triflag = 2
-        self.triobj = arg
-      except:
-        raise Exception("could not extract tris from mdump object")
-
-    else:
-      raise Exception("unrecognized argument to dump.extra()")
-
-  # --------------------------------------------------------------------
-
-  def compare_atom(self,a,b):
-    if a[0] < b[0]:
-      return -1
-    elif a[0] > b[0]:
-      return 1
-    else:
-      return 0
-
-# --------------------------------------------------------------------
-# one snapshot
-
-class Snap:
-  pass
-
-# --------------------------------------------------------------------
-# time selection class
-
-class tselect:
-
-  def __init__(self,data):
-    self.data = data
-
-  # --------------------------------------------------------------------
-
-  def all(self):
-    data = self.data
-    for snap in data.snaps:
-      snap.tselect = 1
-    data.nselect = len(data.snaps)
-    data.aselect.all()
-    print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
-
-  # --------------------------------------------------------------------
-
-  def one(self,*steps):
-    data = self.data
-    data.nselect = 0
-    for snap in data.snaps:
-      snap.tselect = 0
-
-    for n in steps:
-      i = data.findtime(n)
-      data.snaps[i].tselect = 1
-      data.nselect += 1
-      data.aselect.all()
-    print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
-
-  # --------------------------------------------------------------------
-
-  def none(self):
-    self.one()
-
-  # --------------------------------------------------------------------
-
-  def skip(self,n):
-    data = self.data
-    count = n-1
-    for snap in data.snaps:
-      if not snap.tselect: continue
-      count += 1
-      if count == n:
-        count = 0
-        continue
-      snap.tselect = 0
-      data.nselect -= 1
-    data.aselect.all()
-    print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
-
-  # --------------------------------------------------------------------
-
-  def test(self,teststr):
-    data = self.data
-    snaps = data.snaps
-    cmd = teststr.replace("$t","snaps[i].time")
-    ccmd = compile(cmd,'<string>','eval')
-    for i in range(data.nsnaps):
-      if not snaps[i].tselect: continue
-      flag = eval(ccmd)
-      if not flag:
-        snaps[i].tselect = 0
-        data.nselect -= 1
-    data.aselect.all()
-    print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
-
-# --------------------------------------------------------------------
-# atom selection class
-
-class aselect:
-
-  def __init__(self,data):
-    self.data = data
-
-  # --------------------------------------------------------------------
-
-  def all(self,*args):
-    data = self.data
-    if len(args) == 0:                           # all selected timesteps
-      for snap in data.snaps:
-        if not snap.tselect: continue
-        for i in range(snap.natoms): snap.aselect[i] = 1
-        snap.nselect = snap.natoms
-    else:                                        # one timestep
-      n = data.findtime(args[0])
-      snap = data.snaps[n]
-      for i in range(snap.natoms): snap.aselect[i] = 1
-      snap.nselect = snap.natoms
-
-  # --------------------------------------------------------------------
-
-  def test(self,teststr,*args):
-    data = self.data
-
-    # replace all $var with snap.atoms references and compile test string
-
-    pattern = "\$\w*"
-    matches = re.findall(pattern,teststr)
-    for item in matches:
-      name = item[1:]
-      column = data.names[name]
-      insert = "snap.atoms[i][%d]" % column
-      teststr = teststr.replace(item,insert)
-    ccmd = compile(teststr,'<string>','eval')
-
-    if len(args) == 0:                           # all selected timesteps
-      for snap in data.snaps:
-        if not snap.tselect: continue
-        for i in range(snap.natoms):
-          if not snap.aselect[i]: continue
-          flag = eval(ccmd)
-          if not flag:
-            snap.aselect[i] = 0
-            snap.nselect -= 1
-      for i in range(data.nsnaps):
-        if data.snaps[i].tselect:
-          print("%d atoms of %d selected in first step %d" % \
-                (data.snaps[i].nselect,data.snaps[i].natoms,data.snaps[i].time))
-          break
-      for i in range(data.nsnaps-1,-1,-1):
-        if data.snaps[i].tselect:
-          print("%d atoms of %d selected in last step %d" % \
-                (data.snaps[i].nselect,data.snaps[i].natoms,data.snaps[i].time))
-          break
-
-    else:                                        # one timestep
-      n = data.findtime(args[0])
-      snap = data.snaps[n]
-      for i in range(snap.natoms):
-        if not snap.aselect[i]: continue
-        exec(ccmd)
-        if not flag:
-          snap.aselect[i] = 0
-          snap.nselect -= 1
diff --git a/python/examples/pizza/gnu.py b/python/examples/pizza/gnu.py
deleted file mode 100644
index 712b47d6ac..0000000000
--- a/python/examples/pizza/gnu.py
+++ /dev/null
@@ -1,390 +0,0 @@
-# Pizza.py toolkit, https://lammps.github.io/pizza
-# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
-#
-# 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
-# the GNU General Public License.
-
-# for python3 compatibility
-from __future__ import print_function
-
-# gnu tool
-
-oneline = "Create plots via GnuPlot plotting program"
-
-docstr = """
-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.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
-  mplot loops over range(M,N,S) and create one plot per iteration
-    last args are same as list of vectors for plot(), e.g. 1, 2, 4 vectors
-    each plot is made from a portion of the vectors, depending on loop index i
-      Ith plot is of b[0:i] vs a[0:i], etc
-    series of plots saved as file0000.eps, file0001.eps, etc
-    if use xrange(),yrange() then plot axes will be same for all plots
-
-g("plot 'file.dat' using 2:3 with lines")      execute string in GnuPlot
-
-g.enter()	   	                enter GnuPlot shell
-gnuplot> plot sin(x) with lines         type commands directly to GnuPlot
-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
-
-  subsequent commands apply to this plot
-
-g.hide(N)  	               delete window for figure N
-g.save("file")	               save current plot as file.eps
-
-Set attributes for current plot:
-
-g.erase()                      reset all attributes to default values
-g.aspect(1.3)                  aspect ratio
-g.xtitle("Time")               x axis text
-g.ytitle("Energy")             y axis text
-g.title("My Plot")             title text
-g.title("title","x","y")       title, x axis, y axis text
-g.xrange(xmin,xmax)            x axis range
-g.xrange()                     default x axis range
-g.yrange(ymin,ymax)            y axis range
-g.yrange()                     default y axis range
-g.xlog()                       toggle x axis between linear and log
-g.ylog()                       toggle y axis between linear and log
-g.label(x,y,"text")            place label at x,y coords
-g.curve(N,'r')                 set color of curve N
-
-  colors: 'k' = black, 'r' = red, 'g' = green, 'b' = blue
-          'm' = magenta, 'c' = cyan, 'y' = yellow
-"""
-
-# History
-#   8/05, Matt Jones (BYU): original version
-#   9/05, Steve Plimpton: added mplot() method
-
-# ToDo list
-#   allow choice of JPG or PNG or GIF when saving ?
-#     can this be done from GnuPlot or have to do via ImageMagick convert ?
-#     way to trim EPS plot that is created ?
-#   hide does not work on Mac aqua
-#   select does not pop window to front on Mac aqua
-
-# Variables
-#   current = index of current figure (1-N)
-#   figures = list of figure objects with each plot's attributes
-#             so they aren't lost between replots
-
-# Imports and external programs
-
-import os
-import sys
-
-try: from DEFAULTS import PIZZA_GNUPLOT
-except ImportError: PIZZA_GNUPLOT = "gnuplot -p"
-try: from DEFAULTS import PIZZA_GNUTERM
-except ImportError: PIZZA_GNUTERM = "x11"
-
-# Class definition
-
-class gnu:
-
-  # --------------------------------------------------------------------
-
-  def __init__(self):
-    self.GNUPLOT = os.popen(PIZZA_GNUPLOT,'w')
-    self.file = "tmp.gnu"
-    self.figures = []
-    self.select(1)
-
-  # --------------------------------------------------------------------
-
-  def stop(self):
-    self.__call__("quit")
-    del self.GNUPLOT
-
-  # --------------------------------------------------------------------
-
-  def __call__(self,command):
-    self.GNUPLOT.write(command + '\n')
-    self.GNUPLOT.flush()
-
-  # --------------------------------------------------------------------
-
-  def enter(self):
-    while 1:
-      if sys.version_info[0] == 3:
-        command = input("gnuplot> ")
-      else:
-        command = raw_input("gnuplot> ")
-      if command == "quit" or command == "exit": return
-      self.__call__(command)
-
-  # --------------------------------------------------------------------
-  # write plot vectors to files and plot them
-
-  def plot(self,*vectors):
-    if len(vectors) == 1:
-      file = self.file + ".%d.1" % self.current
-      linear = range(len(vectors[0]))
-      self.export(file,linear,vectors[0])
-      self.figures[self.current-1].ncurves = 1
-    else:
-      if len(vectors) % 2: raise Exception("vectors must come in pairs")
-      for i in range(0,len(vectors),2):
-        file = self.file + ".%d.%d" % (self.current,i/2+1)
-        self.export(file,vectors[i],vectors[i+1])
-      self.figures[self.current-1].ncurves = len(vectors)/2
-    self.draw()
-
-  # --------------------------------------------------------------------
-  # create multiple plots from growing vectors, save to numbered files
-  # don't plot empty vector, create a [0] instead
-
-  def mplot(self,start,stop,skip,file,*vectors):
-    n = 0
-    for i in range(start,stop,skip):
-      partial_vecs = []
-      for vec in vectors:
-        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)
-      else:          newfile = file + str(n)
-
-      self.save(newfile)
-      n += 1
-
-  # --------------------------------------------------------------------
-  # write list of equal-length vectors to filename
-
-  def export(self,filename,*vectors):
-    n = len(vectors[0])
-    for vector in vectors:
-      if len(vector) != n: raise Exception("vectors must be same length")
-    f = open(filename,'w')
-    nvec = len(vectors)
-    for i in range(n):
-      for j in range(nvec):
-        print(str(vectors[j][i])+" ",file=f,end='')
-      print ("",file=f)
-    f.close()
-
-  # --------------------------------------------------------------------
-  # select plot N as current plot
-
-  def select(self,n):
-    self.current = n
-    if len(self.figures) < n:
-      for i in range(n - len(self.figures)):
-        self.figures.append(figure())
-    cmd = "set term " + PIZZA_GNUTERM + ' ' + str(n)
-    self.__call__(cmd)
-    if self.figures[n-1].ncurves: self.draw()
-
-  # --------------------------------------------------------------------
-  # delete window for plot N
-
-  def hide(self,n):
-    cmd = "set term %s close %d" % (PIZZA_GNUTERM,n)
-    self.__call__(cmd)
-
-  # --------------------------------------------------------------------
-  # save plot to file.eps
-  # final re-select will reset terminal
-  # 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
-    self.__call__(cmd)
-    if os.path.exists("tmp.done"): os.remove("tmp.done")
-    self.draw()
-    self.__call__("!touch tmp.done")
-    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
-
-  def erase(self):
-    fig = figure()
-    fig.ncurves = self.figures[self.current-1].ncurves
-    self.figures[self.current-1] = fig
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def aspect(self,value):
-    self.figures[self.current-1].aspect = value
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def xrange(self,*values):
-    if len(values) == 0:
-      self.figures[self.current-1].xlimit = 0
-    else:
-      self.figures[self.current-1].xlimit = (values[0],values[1])
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def yrange(self,*values):
-    if len(values) == 0:
-      self.figures[self.current-1].ylimit = 0
-    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.draw()
-
-  # --------------------------------------------------------------------
-
-  def nolabels(self):
-    self.figures[self.current-1].nlabel = 0
-    self.figures[self.current-1].labels = []
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def title(self,*strings):
-    if len(strings) == 1:
-      self.figures[self.current-1].title = strings[0]
-    else:
-      self.figures[self.current-1].title = strings[0]
-      self.figures[self.current-1].xtitle = strings[1]
-      self.figures[self.current-1].ytitle = strings[2]
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  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):
-    if self.figures[self.current-1].xlog:
-      self.figures[self.current-1].xlog = 0
-    else:
-      self.figures[self.current-1].xlog = 1
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def ylog(self):
-    if self.figures[self.current-1].ylog:
-      self.figures[self.current-1].ylog = 0
-    else:
-      self.figures[self.current-1].ylog = 1
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def curve(self,num,color):
-    fig = self.figures[self.current-1]
-    while len(fig.colors) < num: fig.colors.append(0)
-    fig.colors[num-1] = colormap[color]
-    self.draw()
-
-  # --------------------------------------------------------------------
-  # draw a plot with all its settings
-  # just return if no files of vectors defined yet
-
-  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 + '"'
-    self.__call__(cmd)
-    cmd = 'set ylabel ' + '"' + fig.ytitle + '"'
-    self.__call__(cmd)
-
-    if fig.xlog: self.__call__("set logscale x")
-    else: self.__call__("unset logscale x")
-    if fig.ylog: self.__call__("set logscale y")
-    else: self.__call__("unset logscale y")
-    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:
-      cmd = 'set yr [' + str(fig.ylimit[0]) + ':' + str(fig.ylimit[1]) + ']'
-      self.__call__(cmd)
-    else: self.__call__("set yr [*:*]")
-
-    self.__call__("set nolabel")
-    for i in range(fig.nlabels):
-      x = fig.labels[i][0]
-      y = fig.labels[i][1]
-      text = fig.labels[i][2]
-      cmd = 'set label ' + '\"' + text + '\" at ' + str(x) + ',' + str(y)
-      self.__call__(cmd)
-
-    self.__call__("set key off")
-    cmd = 'plot '
-    for i in range(int(fig.ncurves)):
-      file = self.file + ".%d.%d" % (self.current,i+1)
-      if len(fig.colors) > i and fig.colors[i]:
-        cmd += "'" + file + "' using 1:2 with line %d, " % fig.colors[i]
-      else:
-        cmd += "'" + file + "' using 1:2 with lines, "
-    self.__call__(cmd[:-2])
-
-# --------------------------------------------------------------------
-# class to store settings for a single plot
-
-class figure:
-
-  def __init__(self):
-    self.ncurves = 0
-    self.colors  = []
-    self.title   = ""
-    self.xtitle  = ""
-    self.ytitle  = ""
-    self.aspect  = 1.3
-    self.xlimit  = 0
-    self.ylimit  = 0
-    self.xlog    = 0
-    self.ylog    = 0
-    self.nlabels = 0
-    self.labels  = []
-
-# --------------------------------------------------------------------
-# line color settings
-
-colormap = {'k':-1, 'r':1, 'g':2, 'b':3, 'm':4, 'c':5, 'y':7}
diff --git a/python/examples/pizza/pdbfile.py b/python/examples/pizza/pdbfile.py
deleted file mode 100644
index 7ae3546faf..0000000000
--- a/python/examples/pizza/pdbfile.py
+++ /dev/null
@@ -1,299 +0,0 @@
-# Pizza.py toolkit, https://lammps.github.io/pizza
-# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
-#
-# 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
-# the GNU General Public License.
-
-# for python3 compatibility
-from __future__ import print_function
-
-# pdb tool
-
-oneline = "Read, write PDB files in combo with LAMMPS snapshots"
-
-docstr = """
-p = pdbfile("3CRO")         create pdb object from PDB file or WWW
-p = pdbfile("pep1 pep2")    read in multiple PDB files
-p = pdbfile("pep*")         can use wildcards
-p = pdbfile(d)              read in snapshot data with no PDB file
-p = pdbfile("3CRO",d)       read in single PDB file with snapshot data
-
-  string arg contains one or more PDB files
-    don't need .pdb suffix except wildcard must expand to file.pdb
-    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, ...
-p.many("mine")              write as mine0000.pdb, mine0001.pdb, ...
-p.single(N)                 write timestamp N as tmp.pdb
-p.single(N,"new")           write as new.pdb
-
-  how new PDB files are created depends on constructor inputs:
-    if no d: one new PDB file for each file in string arg (just a copy)
-    if only d specified: one new PDB file per snapshot in generic format
-    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)
-
-  iterator = loop over number of PDB files
-    call first time with arg = 0, thereafter with arg = 1
-    N = length = # of snapshots or # of input PDB files
-    index = index of snapshot or input PDB file (0 to N-1)
-    time = timestep value (time stamp for snapshot, index for multiple PDB)
-    flag = -1 when iteration is done, 1 otherwise
-  typically call p.single(time) in iterated loop to write out one PDB file
-"""
-
-# History
-#   8/05, Steve Plimpton (SNL): original version
-#   3/17, Richard Berger (Temple U): improve Python 3 compatibility
-
-# ToDo list
-#   for generic PDB file (no template) from a LJ unit system,
-#     the atoms in PDB file are too close together
-
-# Variables
-#   files = list of input PDB files
-#   data = data object (ccell,data,dump) to read snapshots from
-#   atomlines = dict of ATOM lines in original PDB file
-#     key = atom id, value = tuple of (beginning,end) of line
-
-# Imports and external programs
-
-import sys, glob, urllib
-PY3 = sys.version_info[0] == 3
-
-if PY3:
-    string_types = str,
-else:
-    string_types = basestring
-
-# Class definition
-
-class pdbfile:
-
-  # --------------------------------------------------------------------
-
-  def __init__(self,*args):
-    if len(args) == 1:
-      if type(args[0]) is string_types:
-        filestr = args[0]
-        self.data = None
-      else:
-        filestr = None
-        self.data = args[0]
-    elif len(args) == 2:
-      filestr = args[0]
-      self.data = args[1]
-    else: raise Exception("invalid args for pdb()")
-
-    # flist = full list of all PDB input file names
-    # append .pdb if needed
-
-    if filestr:
-      list = filestr.split()
-      flist = []
-      for file in list:
-        if '*' in file: flist += glob.glob(file)
-        else: flist.append(file)
-      for i in range(len(flist)):
-        if flist[i][-4:] != ".pdb": flist[i] += ".pdb"
-      if len(flist) == 0:
-        raise Exception("no PDB file specified")
-      self.files = flist
-    else: self.files = []
-
-    if len(self.files) > 1 and self.data:
-      raise Exception("cannot use multiple PDB files with data object")
-    if len(self.files) == 0 and not self.data:
-      raise Exception("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()
-      except:
-        print("downloading %s from http://rcsb.org" % self.files[0])
-        fetchstr = "http://www.rcsb.org/pdb/cgi/export.cgi/%s?format=PDB&pdbId=2cpk&compression=None" % self.files[0]
-        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:
-  #   only selected atoms returned by extract
-  #   atoms written in order they appear in snapshot
-  #   atom only written if its tag is in PDB template file
-  # if no data:
-  #   concatenate all input files to one output file
-
-  def one(self,*args):
-    if len(args) == 0: file = "tmp.pdb"
-    elif args[0][-4:] == ".pdb": file = args[0]
-    else: file = args[0] + ".pdb"
-
-    f = open(file,'w')
-
-    # use template PDB file with each snapshot
-
-    if self.data:
-      n = flag = 0
-      while 1:
-        which,time,flag = self.data.iterator(flag)
-        if flag == -1: break
-        self.convert(f,which)
-        print("END",file=f)
-        print(time,end='')
-        sys.stdout.flush()
-        n += 1
-
-    else:
-      for file in self.files:
-        f.write(open(file,'r').read())
-        print("END",file=f)
-        print(file,end='')
-        sys.stdout.flush()
-
-    f.close()
-    print("\nwrote %d datasets to %s in PDB format" % (n,file))
-
-  # --------------------------------------------------------------------
-  # write series of numbered PDB files
-  # if data exists:
-  #   only selected atoms returned by extract
-  #   atoms written in order they appear in snapshot
-  #   atom only written if its tag is in PDB template file
-  # if no data:
-  #   just copy all input files to output files
-
-  def many(self,*args):
-    if len(args) == 0: root = "tmp"
-    else: root = args[0]
-
-    if self.data:
-      n = flag = 0
-      while 1:
-        which,time,flag = self.data.iterator(flag)
-        if flag == -1: break
-
-        if n < 10:
-          file = root + "000" + str(n)
-        elif n < 100:
-          file = root + "00" + str(n)
-        elif n < 1000:
-          file = root + "0" + str(n)
-        else:
-          file = root + str(n)
-        file += ".pdb"
-
-        f = open(file,'w')
-        self.convert(f,which)
-        f.close()
-
-        print(time,end='')
-        sys.stdout.flush()
-        n += 1
-
-    else:
-      n = 0
-      for infile in self.files:
-        if n < 10:
-          file = root + "000" + str(n)
-        elif n < 100:
-          file = root + "00" + str(n)
-        elif n < 1000:
-          file = root + "0" + str(n)
-        else:
-          file = root + str(n)
-        file += ".pdb"
-
-        f = open(file,'w')
-        f.write(open(infile,'r').read())
-        f.close()
-        print(file,end='')
-        sys.stdout.flush()
-
-        n += 1
-
-    print("\nwrote %d datasets to %s*.pdb in PDB format" % (n,root))
-
-  # --------------------------------------------------------------------
-  # write a single PDB file
-  # if data exists:
-  #   time is timestamp in snapshot
-  #   only selected atoms returned by extract
-  #   atoms written in order they appear in snapshot
-  #   atom only written if its tag is in PDB template file
-  # if no data:
-  #   time is index into list of input PDB files
-  #   just copy one input file to output file
-
-  def single(self,time,*args):
-    if len(args) == 0: file = "tmp.pdb"
-    elif args[0][-4:] == ".pdb": file = args[0]
-    else: file = args[0] + ".pdb"
-    f = open(file,'w')
-
-    if self.data:
-      which = self.data.findtime(time)
-      self.convert(f,which)
-    else:
-      f.write(open(self.files[time],'r').read())
-
-    f.close()
-
-  # --------------------------------------------------------------------
-  # iterate over list of input files or selected snapshots
-  # latter is done via data objects iterator
-
-  def iterator(self,flag):
-    if not self.data:
-      if not flag: self.iterate = 0
-      else:
-        self.iterate += 1
-        if self.iterate > len(self.files): return 0,0,-1
-      return self.iterate,self.iterate,1
-
-    return self.data.iterator(flag)
-
-  # --------------------------------------------------------------------
-  # read a PDB file and store ATOM lines
-
-  def read_template(self,file):
-    lines = open(file,'r').readlines()
-    self.atomlines = {}
-    for line in lines:
-      if line.find("ATOM") == 0:
-        tag = int(line[4:11])
-        begin = line[:30]
-        end = line[54:]
-        self.atomlines[tag] = (begin,end)
-
-  # --------------------------------------------------------------------
-  # convert one set of atoms to PDB format and write to f
-
-  def convert(self,f,which):
-    time,box,atoms,bonds,tris,lines = self.data.viz(which)
-    if len(self.files):
-      for atom in atoms:
-        id = atom[0]
-        if self.atomlines.has_key(id):
-          (begin,end) = self.atomlines[id]
-          line = "%s%8.3f%8.3f%8.3f%s" % (begin,atom[2],atom[3],atom[4],end)
-          print(line,file=f,end='')
-    else:
-      for atom in atoms:
-        begin = "ATOM %6d %2d   R00     1    " % (atom[0],atom[1])
-        middle = "%8.3f%8.3f%8.3f" %  (atom[2],atom[3],atom[4])
-        end = "  1.00  0.00    NONE"
-        print(begin+middle+end,file=f)

From eebe07ae731305cef23aab3b78551cd84d3dd023 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 20 Aug 2022 20:12:49 -0400
Subject: [PATCH 308/443] replace with symbolic links

---
 python/examples/pizza/dump.py    | 1 +
 python/examples/pizza/gnu.py     | 1 +
 python/examples/pizza/pdbfile.py | 1 +
 3 files changed, 3 insertions(+)
 create mode 120000 python/examples/pizza/dump.py
 create mode 120000 python/examples/pizza/gnu.py
 create mode 120000 python/examples/pizza/pdbfile.py

diff --git a/python/examples/pizza/dump.py b/python/examples/pizza/dump.py
new file mode 120000
index 0000000000..dc00fbba82
--- /dev/null
+++ b/python/examples/pizza/dump.py
@@ -0,0 +1 @@
+../../../tools/python/pizza/dump.py
\ No newline at end of file
diff --git a/python/examples/pizza/gnu.py b/python/examples/pizza/gnu.py
new file mode 120000
index 0000000000..e4d142f6bf
--- /dev/null
+++ b/python/examples/pizza/gnu.py
@@ -0,0 +1 @@
+../../../tools/python/pizza/gnu.py
\ No newline at end of file
diff --git a/python/examples/pizza/pdbfile.py b/python/examples/pizza/pdbfile.py
new file mode 120000
index 0000000000..7a460bfc62
--- /dev/null
+++ b/python/examples/pizza/pdbfile.py
@@ -0,0 +1 @@
+../../../tools/python/pizza/pdbfile.py
\ No newline at end of file

From 057dff375cf7a78a5616f6ce3ee5f5e33208f229 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 20 Aug 2022 21:43:15 -0400
Subject: [PATCH 309/443] add unit test for Pizza.py modules

---
 tools/python/pizza/log.py       |   1 +
 unittest/python/CMakeLists.txt  |   5 ++
 unittest/python/python-pizza.py | 125 ++++++++++++++++++++++++++++++++
 3 files changed, 131 insertions(+)
 create mode 100644 unittest/python/python-pizza.py

diff --git a/tools/python/pizza/log.py b/tools/python/pizza/log.py
index 92190ec929..794898e28a 100644
--- a/tools/python/pizza/log.py
+++ b/tools/python/pizza/log.py
@@ -71,6 +71,7 @@ class log:
     self.names = []
     self.ptr = {}
     self.data = []
+    self.style = -1
 
     # flist = list of all log file names
 
diff --git a/unittest/python/CMakeLists.txt b/unittest/python/CMakeLists.txt
index a1fcce635c..0aebc6fc7c 100644
--- a/unittest/python/CMakeLists.txt
+++ b/unittest/python/CMakeLists.txt
@@ -108,6 +108,11 @@ if(Python_EXECUTABLE)
            WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
   set_tests_properties(PythonFormats PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
 
+  add_test(NAME PythonPizza
+           COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-pizza.py -v
+           WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
+  set_tests_properties(PythonPizza PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
+
   add_test(NAME PythonFixExternal
            COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-fix-external.py -v
            WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
diff --git a/unittest/python/python-pizza.py b/unittest/python/python-pizza.py
new file mode 100644
index 0000000000..5773b0c430
--- /dev/null
+++ b/unittest/python/python-pizza.py
@@ -0,0 +1,125 @@
+import os
+import sys
+import unittest
+from lammps import lammps
+
+EXAMPLES_DIR=os.path.abspath(os.path.join(__file__, '..', '..', '..', 'examples'))
+PIZZA_DIR=os.path.abspath(os.path.join(__file__, '..', '..', '..', 'tools', 'python', 'pizza'))
+DEFAULT_STYLE_EXAMPLE_LOG=os.path.join('melt', 'log.*.melt.g++.1')
+MULTI_STYLE_EXAMPLE_LOG=os.path.join('peptide', 'log.27Nov18.peptide.g++.1')
+sys.path.insert(1,PIZZA_DIR)
+
+import dump
+import log
+
+class Logfiles(unittest.TestCase):
+    def testLogFileNotFound(self):
+        with self.assertRaises(ValueError):
+            l = log.log('test.log')
+
+    def testDefaultLogFile(self):
+        l = log.log(os.path.join(EXAMPLES_DIR, DEFAULT_STYLE_EXAMPLE_LOG))
+        self.assertEqual(l.nvec, 6)
+        self.assertEqual(l.nlen, 6)
+        self.assertEqual(l.style, 2)
+        self.assertEqual(l.increment, 0)
+        n = l.names
+        self.assertEqual(len(n), 6)
+        self.assertIn("Step", n)
+        self.assertIn("Temp", n)
+        self.assertIn("E_pair", n)
+        self.assertIn("E_mol", n)
+        self.assertIn("TotEng", n)
+        self.assertIn("Press", n)
+        s = l.get("Step")
+        self.assertEqual(0.0, s[0])
+        self.assertEqual(50.0, s[1])
+        self.assertEqual(100.0, s[2])
+        self.assertEqual(150.0, s[3])
+        self.assertEqual(200.0, s[4])
+        self.assertEqual(250.0, s[5])
+        t,m = l.get("Temp", "E_mol")
+        self.assertEqual(t[0],3.0)
+        self.assertEqual(m[2],0.0)
+        l.write("all.txt",0)
+        l.write("some.txt",1,"Step","Temp","Press")
+        
+        with self.assertRaises(Exception):
+            t = l.next()
+
+        os.remove('all.txt')
+        os.remove('some.txt')
+
+    def testIncrementalLogFile(self):
+        l = log.log(os.path.join(EXAMPLES_DIR, DEFAULT_STYLE_EXAMPLE_LOG), 0)
+        self.assertEqual(l.style, -1)
+        self.assertEqual(l.nvec, 0)
+        self.assertEqual(l.increment, 1)
+        t = l.next()
+        self.assertEqual(l.style, 2)
+        self.assertEqual(l.nvec, 6)
+        
+    def testMultiLogFile(self):
+        l = log.log(os.path.join(EXAMPLES_DIR, MULTI_STYLE_EXAMPLE_LOG))
+        self.assertEqual(l.nvec, 14)
+        self.assertEqual(l.nlen, 7)
+        self.assertEqual(l.style, 1)
+        n = l.names
+        self.assertEqual(len(n), 14)
+        self.assertIn("Step", n)
+        self.assertIn("CPU", n)
+        self.assertIn("TotEng", n)
+        self.assertIn("KinEng", n)
+        self.assertIn("Temp", n)
+        self.assertIn("PotEng", n)
+        self.assertIn("E_bond", n)
+        self.assertIn("E_angle", n)
+        self.assertIn("E_dihed", n)
+        self.assertIn("E_impro", n)
+        self.assertIn("E_vdwl", n)
+        self.assertIn("E_coul", n)
+        self.assertIn("E_long", n)
+        self.assertIn("Press", n)
+        s = l.get("Step")
+        self.assertEqual(0.0, s[0])
+        self.assertEqual(50.0, s[1])
+        self.assertEqual(100.0, s[2])
+        self.assertEqual(150.0, s[3])
+        self.assertEqual(200.0, s[4])
+        self.assertEqual(250.0, s[5])
+        self.assertEqual(300.0, s[6])
+        v,c = l.get("E_vdwl", "E_coul")
+        self.assertEqual(v[0],692.8945)
+        self.assertEqual(c[0],26772.2646)
+        l.write("all.txt",0)
+        l.write("some.txt",1,"Step","Temp","Press")
+
+        with self.assertRaises(ValueError):
+            v = l.get("Volume")
+        with self.assertRaises(Exception):
+            t = l.next()
+
+        os.remove('all.txt')
+        os.remove('some.txt')
+
+class PythonDump(unittest.TestCase):
+    def setUp(self):
+        machine = None
+        if 'LAMMPS_MACHINE_NAME' in os.environ:
+            machine=os.environ['LAMMPS_MACHINE_NAME']
+        self.lmp = lammps(name=machine,  cmdargs=['-nocite', '-log', 'none', '-echo', 'screen'])
+
+    def tearDown(self):
+        del self.lmp
+
+    def testDumpCustom(self):
+        dumpfile = os.path.join(os.path.abspath('.'), 'dump.custom')
+        self.lmp.command('shell cd ' + os.environ['TEST_INPUT_DIR'])
+        self.lmp.command("newton on on")
+        self.lmp.file("in.fourmol")
+        self.lmp.command("dump 1 all custom 2 " + dumpfile + " id type mol q x y z vx vy vz")
+        self.lmp.command("dump_modify 1 time yes units yes")
+        self.lmp.command("run 4 post no")
+
+if __name__ == "__main__":
+    unittest.main()

From 1f37087156ba2de28dd57acc2215f4fdba1b611f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 20 Aug 2022 21:42:45 -0400
Subject: [PATCH 310/443] python 2/3 portability changes for log class from
 Pizza.py

---
 tools/python/pizza/dump.py |  4 +--
 tools/python/pizza/log.py  | 66 +++++++++++++++++++++-----------------
 2 files changed, 38 insertions(+), 32 deletions(-)

diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py
index 83530fbc84..214a9d87b5 100644
--- a/tools/python/pizza/dump.py
+++ b/tools/python/pizza/dump.py
@@ -319,8 +319,8 @@ class dump:
     # if fail, try next file
     # if new snapshot time stamp already exists, read next snapshot
 
-    while 1:
-      f = open(self.flist[self.nextfile],'rb')
+    while True:
+      f = open(self.flist[self.nextfile],'r')
       f.seek(self.eof)
       snap = self.read_snapshot(f)
       if not snap:
diff --git a/tools/python/pizza/log.py b/tools/python/pizza/log.py
index 794898e28a..df35b64cde 100644
--- a/tools/python/pizza/log.py
+++ b/tools/python/pizza/log.py
@@ -13,25 +13,25 @@ from __future__ import print_function
 oneline = "Read LAMMPS log files and extract thermodynamic data"
 
 docstr = """
-l = log("file1")                     read in one or more log files
-l = log("log1 log2.gz")              can be gzipped
-l = log("file*")                     wildcard expands to multiple files
-l = log("log.lammps",0)              two args = store filename, but don't read
+l = log("file1")                      read in one or more log files
+l = log("log1 log2.gz")               can be gzipped
+l = log("file*")                      wildcard expands to multiple files
+l = log("log.lammps",0)               two args = store filename, but don't read
 
   incomplete and duplicate thermo entries are deleted
 
-time = l.next()                      read new thermo info from file
+time = l.next()                       read new thermo info from file
 
   used with 2-argument constructor to allow reading thermo incrementally
   return time stamp of last thermo read
   return -1 if no new thermo since last read
 
-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","Time","PE",...)  write listed vectors to a file
+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",0)                 write all vectors to a file, done write header comment
+l.write("file.txt",1,"Time","PE",...) write listed vectors to a file, include header comment
 
   get and write allow abbreviated (uniquely) vector names
 """
@@ -79,14 +79,14 @@ class log:
     self.flist = []
     for word in words: self.flist += glob.glob(word)
     if len(self.flist) == 0 and len(arglist) == 1:
-      raise Exception("no log file specified")
+      raise ValueError("No log files specified or specified files do not exist")
 
     if len(arglist) == 1:
       self.increment = 0
       self.read_all()
     else:
       if len(self.flist) > 1:
-        raise Exception("can only incrementally read one log file")
+        raise ValueError("Can only read one log file incrementally")
       self.increment = 1
       self.eof = 0
 
@@ -114,7 +114,9 @@ class log:
     if not self.increment: raise Exception("cannot read incrementally")
 
     if self.nvec == 0:
-      try: open(self.flist[0],'r')
+      try:
+        fp = open(self.flist[0],'r')
+        fp.close()
       except: return -1
       self.read_header(self.flist[0])
       if self.nvec == 0: return -1
@@ -126,7 +128,7 @@ class log:
 
   def get(self,*keys):
     if len(keys) == 0:
-      raise Exception( "no log vectors specified" )
+      raise Exception("no log vectors specified" )
 
     colmap = []
     for key in keys:
@@ -141,7 +143,7 @@ class log:
         if count == 1:
           colmap.append(index)
         else:
-          raise Exception( "unique log vector %s not found" % key)
+          raise ValueError("unique log vector %s not found" % key)
 
     vecs = []
     for i in range(len(keys)):
@@ -210,14 +212,16 @@ class log:
 
   # --------------------------------------------------------------------
 
-  def read_header(self,file):
+  def read_header(self, file):
     str_multi = "----- Step"
     str_one = "Step "
 
     if file[-3:] == ".gz":
-      txt = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r').read()
+      fp = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r')
+      txt = fp.read()
     else:
-      txt = open(file).read()
+      fp = open(file)
+      txt = fp.read()
 
     if txt.find(str_multi) >= 0:
       self.firststr = str_multi
@@ -226,6 +230,7 @@ class log:
       self.firststr = str_one
       self.style = 2
     else:
+      fp.close()
       return
 
     if self.style == 1:
@@ -252,6 +257,7 @@ class log:
         self.ptr[words[i]] = i
 
     self.nvec = len(self.names)
+    fp.close()
 
   # --------------------------------------------------------------------
 
@@ -262,9 +268,9 @@ class log:
 
     file = arglist[0]
     if file[-3:] == ".gz":
-      f = popen("%s -c %s" % (PIZZA_GUNZIP,file),'rb')
+      f = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r')
     else:
-      f = open(file,'rb')
+      f = open(file,'r')
 
     if len(arglist) == 2: f.seek(arglist[1])
     txt = f.read()
@@ -282,12 +288,12 @@ class log:
       # set start = position in file to start looking for next chunk
       # rewind eof if final entry is incomplete
 
-      s1 = txt.find(self.firststr.encode('utf-8'),start)
-      s2 = txt.find("Loop time of".encode('utf-8'),start+1)
+      s1 = txt.find(self.firststr,start)
+      s2 = txt.find("Loop time of",start+1)
 
       if s1 >= 0 and s2 >= 0 and s1 < s2:    # found s1,s2 with s1 before s2
         if self.style == 2:
-          s1 = txt.find("\n".encode('utf-8'),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
@@ -296,16 +302,16 @@ class log:
       elif s1 >= 0 and s2 == -1:             # found s1, but no s2
         last = 1
         if self.style == 1:
-          s2 = txt.rfind("\n--".encode('utf-8'),s1) + 1
+          s2 = txt.rfind("\n--",s1) + 1
         else:
-          s1 = txt.find("\n".encode('utf-8'),s1) + 1
-          s2 = txt.rfind("\n".encode('utf-8'),s1) + 1
+          s1 = txt.find("\n",s1) + 1
+          s2 = txt.rfind("\n",s1) + 1
         eof -= len(txt) - s2
       elif s1 == -1 and s2 == -1:            # found neither
                                              # could be end-of-file section
                                              # or entire read was one chunk
 
-        if txt.find("Loop time of".encode('utf-8'),start) == start:   # end of file, so exit
+        if txt.find("Loop time of",start) == start:   # end of file, so exit
           eof -= len(txt) - start                     # reset eof to "Loop"
           break
 
@@ -325,7 +331,7 @@ class log:
       # parse each entry for numeric fields, append to data
 
       if self.style == 1:
-        sections = chunk.split("\n--".encode('utf-8'))
+        sections = chunk.split("\n--")
         pat1 = re.compile("Step\s*(\S*)\s")
         pat2 = re.compile("=\s*(\S*)")
         for section in sections:
@@ -335,7 +341,7 @@ class log:
           self.data.append(list(map(float,words)))
 
       else:
-        lines = chunk.split("\n".encode('utf-8'))
+        lines = chunk.split("\n")
         for line in lines:
           words = line.split()
           self.data.append(list(map(float,words)))

From f18b96e517143209b36978d13716b7e3f47ef134 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 21 Aug 2022 14:01:41 -0400
Subject: [PATCH 311/443] handle dump files with extra UNITS or TIME info

---
 tools/python/pizza/dump.py | 18 ++++++++++++++++--
 tools/python/pizza/log.py  |  4 ++--
 2 files changed, 18 insertions(+), 4 deletions(-)

diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py
index 214a9d87b5..92df8fde6e 100644
--- a/tools/python/pizza/dump.py
+++ b/tools/python/pizza/dump.py
@@ -357,7 +357,21 @@ class dump:
   def read_snapshot(self,f):
     try:
       snap = Snap()
-      item = f.readline()
+      snap.units = 'unknown'
+      snap.stime = -1.0
+      # read until hitting next "TIMESTEP" item
+      while True:
+        try:
+          item = f.readline().split()
+          if item[0] == 'ITEM:' and item[1] == 'UNITS':
+            snap.units = f.readline().split()[0]
+          if item[0] == 'ITEM:' and item[1] == 'TIME':
+            snap.time = f.readline().split()[0]
+          if item[0] == 'ITEM:' and item[1] == 'TIMESTEP':
+            break
+        except:
+          return
+
       snap.time = int(f.readline().split()[0])    # just grab 1st field
       item = f.readline()
       snap.natoms = int(f.readline())
@@ -391,7 +405,7 @@ class dump:
         for i in range(1,snap.natoms):
           words += f.readline().split()
         floats = map(float,words)
-        atom_data = np.array(list(floats),np.float)
+        atom_data = np.array(list(floats),float)
 
         snap.atoms = atom_data.reshape((snap.natoms, ncol))
       else:
diff --git a/tools/python/pizza/log.py b/tools/python/pizza/log.py
index df35b64cde..874b70cca1 100644
--- a/tools/python/pizza/log.py
+++ b/tools/python/pizza/log.py
@@ -318,9 +318,9 @@ class log:
         last = 1                                      # entire read is a chunk
         s1 = 0
         if self.style == 1:
-          s2 = txt.rfind("\n--".encode('utf-8'),s1) + 1
+          s2 = txt.rfind("\n--",s1) + 1
         else:
-          s2 = txt.rfind("\n".encode('utf-8'),s1) + 1
+          s2 = txt.rfind("\n",s1) + 1
         eof -= len(txt) - s2
         if s1 == s2: break
 

From 55feca9c0fb4a82ce721b009760e9b5534ae8601 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 21 Aug 2022 14:02:06 -0400
Subject: [PATCH 312/443] add minimal tests for dump class

---
 unittest/python/python-pizza.py | 28 ++++++++++++++++++++++++++--
 1 file changed, 26 insertions(+), 2 deletions(-)

diff --git a/unittest/python/python-pizza.py b/unittest/python/python-pizza.py
index 5773b0c430..cf0aff2e5a 100644
--- a/unittest/python/python-pizza.py
+++ b/unittest/python/python-pizza.py
@@ -43,7 +43,7 @@ class Logfiles(unittest.TestCase):
         self.assertEqual(m[2],0.0)
         l.write("all.txt",0)
         l.write("some.txt",1,"Step","Temp","Press")
-        
+
         with self.assertRaises(Exception):
             t = l.next()
 
@@ -58,7 +58,7 @@ class Logfiles(unittest.TestCase):
         t = l.next()
         self.assertEqual(l.style, 2)
         self.assertEqual(l.nvec, 6)
-        
+
     def testMultiLogFile(self):
         l = log.log(os.path.join(EXAMPLES_DIR, MULTI_STYLE_EXAMPLE_LOG))
         self.assertEqual(l.nvec, 14)
@@ -120,6 +120,30 @@ class PythonDump(unittest.TestCase):
         self.lmp.command("dump 1 all custom 2 " + dumpfile + " id type mol q x y z vx vy vz")
         self.lmp.command("dump_modify 1 time yes units yes")
         self.lmp.command("run 4 post no")
+        d = dump.dump(dumpfile)
+        id1, id2 = d.minmax("id")
+        self.assertEqual(id1,1)
+        self.assertEqual(id2,29)
+        t = d.time()
+        self.assertEqual(len(t),3)
+        d.tselect.one(2,4)
+        index, time, flag = d.iterator(0)
+        self.assertEqual(index,1)
+        self.assertEqual(time,2)
+        self.assertEqual(flag,1)
+        index, time, flag = d.iterator(1)
+        self.assertEqual(index,2)
+        self.assertEqual(time,4)
+        self.assertEqual(flag,1)
+        index, time, flag = d.iterator(1)
+        self.assertEqual(index,0)
+        self.assertEqual(time,0)
+        self.assertEqual(flag,-1)
+
+        with self.assertRaises(Exception):
+          t = d.next()
+
+        os.remove(dumpfile)
 
 if __name__ == "__main__":
     unittest.main()

From a0ffcd98114e76cde08d86214d11f870f56de96d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 21 Aug 2022 23:13:25 -0400
Subject: [PATCH 313/443] can use member variables directly

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

diff --git a/src/domain.cpp b/src/domain.cpp
index ebc468faed..86dbf260ee 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -209,7 +209,7 @@ void Domain::set_initial_box(int expandflag)
   if (boxlo[0] >= boxhi[0] || boxlo[1] >= boxhi[1] || boxlo[2] >= boxhi[2])
     error->one(FLERR,"Box bounds are invalid or missing");
 
-  if (domain->dimension == 2 && (xz != 0.0 || yz != 0.0))
+  if (dimension == 2 && (xz != 0.0 || yz != 0.0))
     error->all(FLERR,"Cannot skew triclinic box in z for 2d simulation");
 
   // error check or warning on triclinic tilt factors

From b96398e5e9514bf9c17b8484b4ca2539d55ba11c Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Sun, 21 Aug 2022 22:19:30 -0500
Subject: [PATCH 314/443] Minor edits to doc pages for echo group if

---
 doc/src/echo.rst  |  2 +-
 doc/src/group.rst | 42 +++++++++++++++++++++---------------------
 doc/src/if.rst    | 28 ++++++++++++++--------------
 3 files changed, 36 insertions(+), 36 deletions(-)

diff --git a/doc/src/echo.rst b/doc/src/echo.rst
index 94951e5e79..8846a987c9 100644
--- a/doc/src/echo.rst
+++ b/doc/src/echo.rst
@@ -6,7 +6,7 @@ echo command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    echo style
 
diff --git a/doc/src/group.rst b/doc/src/group.rst
index 9d93e949f9..5cdbfb5c13 100644
--- a/doc/src/group.rst
+++ b/doc/src/group.rst
@@ -6,12 +6,12 @@ group command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    group ID style args
 
 * ID = user-defined name of the group
-* style = *delete* or *clear* or *empty* or *region* or         *type* or *id* or *molecule* or *variable* or         *include* or *subtract* or *union* or *intersect* or         *dynamic* or *static*
+* style = *delete* or *clear* or *empty* or *region* or *type* or *id* or *molecule* or *variable* or *include* or *subtract* or *union* or *intersect* or *dynamic* or *static*
 
   .. parsed-literal::
 
@@ -87,8 +87,8 @@ atoms to the group.
    LAMMPS commands operate on groups of atoms, you should think carefully
    about whether making a group dynamic makes sense for your model.
 
-A group with the ID *all* is predefined.  All atoms belong to this
-group.  This group cannot be deleted, or made dynamic.
+A group with the ID *all* is predefined.  All atoms belong to this group.
+This group cannot be deleted, or made dynamic.
 
 The *delete* style removes the named group and un-assigns all atoms
 that were assigned to that group.  Since there is a restriction (see
@@ -99,9 +99,9 @@ been used to define a current :doc:`fix <fix>` or :doc:`compute <compute>`
 or :doc:`dump <dump>`.
 
 The *clear* style un-assigns all atoms that were assigned to that
-group.  This may be dangerous to do during a simulation run,
-e.g. using the :doc:`run every <run>` command if a fix or compute or
-other operation expects the atoms in the group to remain constant, but
+group.  This may be dangerous to do during a simulation run
+(e.g., using the :doc:`run every <run>` command if a fix or compute or
+other operation expects the atoms in the group to remain constant), but
 LAMMPS does not check for this.
 
 The *empty* style creates an empty group, which is useful for commands
@@ -115,7 +115,7 @@ the region volume.
 
 The *type*, *id*, and *molecule* styles put all atoms with the
 specified atom types, atom IDs, or molecule IDs into the group.  These
-3 styles can use arguments specified in one of two formats.
+three styles can use arguments specified in one of two formats.
 
 The first format is a list of values (types or IDs).  For example, the
 second command in the examples above puts all atoms of type 3 or 4 into
@@ -124,15 +124,15 @@ colon-separated sequence ``A:B`` or ``A:B:C``, as in two of the examples
 above.  A "sequence" generates a sequence of values (types or IDs),
 with an optional increment.  The first example with ``500:1000`` has the
 default increment of 1 and would add all atom IDs from 500 to 1000
-(inclusive) to the group sub, along with 10,25,50 since they also
+(inclusive) to the group sub, along with 10, 25, and 50 since they also
 appear in the list of values.  The second example with ``100:10000:10``
 uses an increment of 10 and would thus would add atoms IDs
-100,110,120, ... 9990,10000 to the group sub.
+:math:`100, 110, 120, \dots, 9990, 10000` to the group sub.
 
 The second format is a *logical* followed by one or two values (type
 or ID).  The 7 valid logicals are listed above.  All the logicals
-except <> take a single argument.  The third example above adds all
-atoms with IDs from 1 to 150 to the group named *sub*\ .  The logical <>
+except ``<>`` take a single argument.  The third example above adds all
+atoms with IDs from 1 to 150 to the group named *sub*\ .  The logical ``<>``
 means "between" and takes 2 arguments.  The fourth example above adds all
 atoms belonging to molecules with IDs from 50 to 250 (inclusive) to
 the group named polyA.
@@ -146,14 +146,14 @@ to the specified group.
 Atom-style variables can specify formulas that include thermodynamic
 quantities, per-atom values such as atom coordinates, or per-atom
 quantities calculated by computes, fixes, or other variables.  They
-can also include Boolean logic where 2 numeric values are compared to
-yield a 1 or 0 (effectively a true or false).  Thus using the
-*variable* style, is a general way to flag specific atoms to include
+can also include Boolean logic where two numeric values are compared to
+yield a 1 or 0 (effectively a true or false).  Thus, using the
+*variable* style is a general way to flag specific atoms to include
 or exclude from a group.
 
 For example, these lines define a variable "eatom" that calculates the
 potential energy of each atom and includes it in the group if its
-potential energy is above the threshold value -3.0.
+potential energy is above the threshold value :math:`-3.0`.
 
 .. code-block:: LAMMPS
 
@@ -252,7 +252,7 @@ arrays as arguments.
 
 The assignment of atoms to a dynamic group is done at the beginning of
 each run and on every timestep that is a multiple of *N*\ , which is
-the argument for the *every* keyword (N = 1 is the default).  For an
+the argument for the *every* keyword (:math:`N = 1` is the default).  For an
 energy minimization, via the :doc:`minimize <minimize>` command, an
 assignment is made at the beginning of the minimization, but not
 during the iterations of the minimizer.
@@ -265,8 +265,8 @@ lists and ghost atoms are current, and both intermolecular and
 intramolecular forces have been calculated based on the new
 coordinates.  Thus the region criterion, if applied, should be
 accurate.  Also, any computes invoked by an atom-style variable should
-use updated information for that timestep, e.g. potential energy/atom
-or coordination number/atom.  Similarly, fixes or computes which are
+use updated information for that timestep (e.g., potential energy/atom
+or coordination number/atom).  Similarly, fixes or computes which are
 invoked after that point in the timestep, should operate on the new
 group of atoms.
 
@@ -277,7 +277,7 @@ group of atoms.
    between reneighboring events.  Thus if you want to include all atoms
    on the left side of the simulation box, you probably want to set the
    left boundary of the region to be outside the simulation box by some
-   reasonable amount (e.g. up to the cutoff of the potential), else they
+   reasonable amount (e.g., up to the cutoff of the potential), else they
    may be excluded from the dynamic region.
 
 Here is an example of using a dynamic group to shrink the set of atoms
@@ -318,7 +318,7 @@ Restrictions
 """"""""""""
 
 There can be no more than 32 groups defined at one time, including
-"all".
+"all."
 
 The parent group of a dynamic group cannot itself be a dynamic group.
 
diff --git a/doc/src/if.rst b/doc/src/if.rst
index d40eca0ba8..e717457425 100644
--- a/doc/src/if.rst
+++ b/doc/src/if.rst
@@ -6,7 +6,7 @@ if command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    if boolean then t1 t2 ... elif boolean f1 f2 ... elif boolean f1 f2 ... else e1 e2 ...
 
@@ -58,14 +58,14 @@ Boolean expression is FALSE, then no commands are executed.
 
 The syntax for Boolean expressions is described below.
 
-Each command (t1, f1, e1, etc) can be any valid LAMMPS input script
+Each command (t1, f1, e1, etc.) can be any valid LAMMPS input script
 command.  If the command is more than one word, it must enclosed in
 quotes, so it will be treated as a single argument, as in the examples
 above.
 
 .. note::
 
-   If a command itself requires a quoted argument (e.g. a
+   If a command itself requires a quoted argument (e.g., a
    :doc:`print <print>` command), then double and single quotes can be used
    and nested in the usual manner, as in the examples above and below.
    The :doc:`Commands parse <Commands_parse>` page has more details on
@@ -153,33 +153,33 @@ and Boolean operators:
 
    A == B, A != B, A < B, A <= B, A > B, A >= B, A && B, A \|\| B, A \|\^ B, !A
 
-Each A and B is a number or string or a variable reference like $a or
-${abc}, or A or B can be another Boolean expression.
+Each A and B is a number or string or a variable reference like ``$a`` or
+``${abc}``, or A or B can be another Boolean expression.
 
 Note that all variables used will be substituted for before the
 Boolean expression in evaluated.  A variable can produce a number,
-like an :doc:`equal-style variable <variable>`.  Or it can produce a
+like an :doc:`equal-style variable <variable>`, or it can produce a
 string, like an :doc:`index-style variable <variable>`.
 
-The Boolean operators "==" and "!=" can operate on a pair or strings
+The Boolean operators ``==`` and ``!=`` can operate on a pair or strings
 or numbers.  They cannot compare a number to a string.  All the other
 Boolean operations can only operate on numbers.
 
 Expressions are evaluated left to right and have the usual C-style
-precedence: the unary logical NOT operator "!" has the highest
-precedence, the 4 relational operators "<", "<=", ">", and ">=" are
-next; the two remaining relational operators "==" and "!=" are next;
-then the logical AND operator "&&"; and finally the logical OR
-operator "\|\|" and logical XOR (exclusive or) operator "\|\^" have
+precedence: the unary logical NOT operator ``!`` has the highest
+precedence, the 4 relational operators ``<``, ``<=``, ``>``, and ``>=`` are
+next; the two remaining relational operators ``==`` and ``!=`` are next;
+then the logical AND operator ``&&``; and finally the logical OR
+operator ``||`` and logical XOR (exclusive or) operator ``|^`` have
 the lowest precedence.  Parenthesis can be used to group one or more
 portions of an expression and/or enforce a different order of
 evaluation than what would occur with the default precedence.
 
-When the 6 relational operators (first 6 in list above) compare 2
+When the six relational operators (first six in list above) compare two
 numbers, they return either a 1.0 or 0.0 depending on whether the
 relationship between A and B is TRUE or FALSE.
 
-When the 3 logical operators (last 3 in list above) compare 2 numbers,
+When the three logical operators (last three in list above) compare two numbers,
 they also return either a 1.0 or 0.0 depending on whether the
 relationship between A and B is TRUE or FALSE (or just A).  The
 logical AND operator will return 1.0 if both its arguments are

From f7cf5b6751a6eeefaea06ce3e146c7f3552e5864 Mon Sep 17 00:00:00 2001
From: "W. Michael Brown" <michael.w.brown@intel.com>
Date: Mon, 22 Aug 2022 15:57:02 -0700
Subject: [PATCH 315/443] Using NEIGHMASK bitmasking for array indices to
 improve vector gather performance with nextgen compiler.

---
 src/INTEL/angle_charmm_intel.cpp               |  8 ++++----
 src/INTEL/angle_harmonic_intel.cpp             |  8 ++++----
 src/INTEL/bond_fene_intel.cpp                  |  6 +++---
 src/INTEL/bond_harmonic_intel.cpp              |  6 +++---
 src/INTEL/dihedral_charmm_intel.cpp            | 10 +++++-----
 src/INTEL/dihedral_harmonic_intel.cpp          | 10 +++++-----
 src/INTEL/dihedral_opls_intel.cpp              | 10 +++++-----
 src/INTEL/fix_nh_intel.cpp                     |  7 +++++++
 src/INTEL/improper_cvff_intel.cpp              | 10 +++++-----
 src/INTEL/improper_harmonic_intel.cpp          | 10 +++++-----
 src/INTEL/intel_preprocess.h                   |  6 ++++++
 src/INTEL/npair_full_bin_ghost_intel.cpp       |  2 +-
 src/INTEL/npair_intel.cpp                      |  4 ++--
 src/INTEL/pair_buck_coul_cut_intel.cpp         |  2 +-
 src/INTEL/pair_buck_coul_long_intel.cpp        |  2 +-
 src/INTEL/pair_buck_intel.cpp                  |  2 +-
 src/INTEL/pair_dpd_intel.cpp                   |  4 ++--
 src/INTEL/pair_eam_intel.cpp                   | 14 ++++++++------
 src/INTEL/pair_gayberne_intel.cpp              |  4 ++--
 src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp |  2 +-
 src/INTEL/pair_lj_charmm_coul_long_intel.cpp   |  2 +-
 src/INTEL/pair_lj_cut_coul_long_intel.cpp      |  6 +++---
 src/INTEL/pair_lj_cut_intel.cpp                |  4 ++--
 src/INTEL/pair_sw_intel.cpp                    | 10 +++++-----
 src/INTEL/pppm_intel.cpp                       |  2 +-
 25 files changed, 83 insertions(+), 68 deletions(-)

diff --git a/src/INTEL/angle_charmm_intel.cpp b/src/INTEL/angle_charmm_intel.cpp
index 1bdf2acb29..48e179c997 100644
--- a/src/INTEL/angle_charmm_intel.cpp
+++ b/src/INTEL/angle_charmm_intel.cpp
@@ -166,10 +166,10 @@ void AngleCharmmIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = anglelist[n].a;
-      const int i2 = anglelist[n].b;
-      const int i3 = anglelist[n].c;
-      const int type = anglelist[n].t;
+      const int i1 = IP_PRE_dword_index(anglelist[n].a);
+      const int i2 = IP_PRE_dword_index(anglelist[n].b);
+      const int i3 = IP_PRE_dword_index(anglelist[n].c);
+      const int type = IP_PRE_dword_index(anglelist[n].t);
 
       // 1st bond
 
diff --git a/src/INTEL/angle_harmonic_intel.cpp b/src/INTEL/angle_harmonic_intel.cpp
index 8d3d44f528..57dc152fbf 100644
--- a/src/INTEL/angle_harmonic_intel.cpp
+++ b/src/INTEL/angle_harmonic_intel.cpp
@@ -166,10 +166,10 @@ void AngleHarmonicIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = anglelist[n].a;
-      const int i2 = anglelist[n].b;
-      const int i3 = anglelist[n].c;
-      const int type = anglelist[n].t;
+      const int i1 = IP_PRE_dword_index(anglelist[n].a);
+      const int i2 = IP_PRE_dword_index(anglelist[n].b);
+      const int i3 = IP_PRE_dword_index(anglelist[n].c);
+      const int type = IP_PRE_dword_index(anglelist[n].t);
 
       // 1st bond
 
diff --git a/src/INTEL/bond_fene_intel.cpp b/src/INTEL/bond_fene_intel.cpp
index 5cd14dc230..12579372e9 100644
--- a/src/INTEL/bond_fene_intel.cpp
+++ b/src/INTEL/bond_fene_intel.cpp
@@ -163,9 +163,9 @@ void BondFENEIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = bondlist[n].a;
-      const int i2 = bondlist[n].b;
-      const int type = bondlist[n].t;
+      const int i1 = IP_PRE_dword_index(bondlist[n].a);
+      const int i2 = IP_PRE_dword_index(bondlist[n].b);
+      const int type = IP_PRE_dword_index(bondlist[n].t);
 
       const flt_t ir0sq = fc.fc[type].ir0sq;
       const flt_t k = fc.fc[type].k;
diff --git a/src/INTEL/bond_harmonic_intel.cpp b/src/INTEL/bond_harmonic_intel.cpp
index 4cb6ba3a8a..b3283f63bc 100644
--- a/src/INTEL/bond_harmonic_intel.cpp
+++ b/src/INTEL/bond_harmonic_intel.cpp
@@ -159,9 +159,9 @@ void BondHarmonicIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = bondlist[n].a;
-      const int i2 = bondlist[n].b;
-      const int type = bondlist[n].t;
+      const int i1 = IP_PRE_dword_index(bondlist[n].a);
+      const int i2 = IP_PRE_dword_index(bondlist[n].b);
+      const int type = IP_PRE_dword_index(bondlist[n].t);
 
       const flt_t delx = x[i1].x - x[i2].x;
       const flt_t dely = x[i1].y - x[i2].y;
diff --git a/src/INTEL/dihedral_charmm_intel.cpp b/src/INTEL/dihedral_charmm_intel.cpp
index b36e5ab505..2b3f8e2208 100644
--- a/src/INTEL/dihedral_charmm_intel.cpp
+++ b/src/INTEL/dihedral_charmm_intel.cpp
@@ -195,11 +195,11 @@ void DihedralCharmmIntel::eval(const int vflag,
     for (int n = nfrom; n < nto; n++) {
     #endif
     for (int n = nfrom; n < nto; n += npl) {
-      const int i1 = dihedrallist[n].a;
-      const int i2 = dihedrallist[n].b;
-      const int i3 = dihedrallist[n].c;
-      const int i4 = dihedrallist[n].d;
-      const int type = dihedrallist[n].t;
+      const int i1 = IP_PRE_dword_index(dihedrallist[n].a);
+      const int i2 = IP_PRE_dword_index(dihedrallist[n].b);
+      const int i3 = IP_PRE_dword_index(dihedrallist[n].c);
+      const int i4 = IP_PRE_dword_index(dihedrallist[n].d);
+      const int type = IP_PRE_dword_index(dihedrallist[n].t);
 
       // 1st bond
 
diff --git a/src/INTEL/dihedral_harmonic_intel.cpp b/src/INTEL/dihedral_harmonic_intel.cpp
index 9b504be3ca..831b3a94f4 100644
--- a/src/INTEL/dihedral_harmonic_intel.cpp
+++ b/src/INTEL/dihedral_harmonic_intel.cpp
@@ -163,11 +163,11 @@ void DihedralHarmonicIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = dihedrallist[n].a;
-      const int i2 = dihedrallist[n].b;
-      const int i3 = dihedrallist[n].c;
-      const int i4 = dihedrallist[n].d;
-      const int type = dihedrallist[n].t;
+      const int i1 = IP_PRE_dword_index(dihedrallist[n].a);
+      const int i2 = IP_PRE_dword_index(dihedrallist[n].b);
+      const int i3 = IP_PRE_dword_index(dihedrallist[n].c);
+      const int i4 = IP_PRE_dword_index(dihedrallist[n].d);
+      const int type = IP_PRE_dword_index(dihedrallist[n].t);
 
       // 1st bond
 
diff --git a/src/INTEL/dihedral_opls_intel.cpp b/src/INTEL/dihedral_opls_intel.cpp
index db0618abec..ff54923c34 100644
--- a/src/INTEL/dihedral_opls_intel.cpp
+++ b/src/INTEL/dihedral_opls_intel.cpp
@@ -167,11 +167,11 @@ void DihedralOPLSIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = dihedrallist[n].a;
-      const int i2 = dihedrallist[n].b;
-      const int i3 = dihedrallist[n].c;
-      const int i4 = dihedrallist[n].d;
-      const int type = dihedrallist[n].t;
+      const int i1 = IP_PRE_dword_index(dihedrallist[n].a);
+      const int i2 = IP_PRE_dword_index(dihedrallist[n].b);
+      const int i3 = IP_PRE_dword_index(dihedrallist[n].c);
+      const int i4 = IP_PRE_dword_index(dihedrallist[n].d);
+      const int type = IP_PRE_dword_index(dihedrallist[n].t);
 
       // 1st bond
 
diff --git a/src/INTEL/fix_nh_intel.cpp b/src/INTEL/fix_nh_intel.cpp
index a6f2ec0478..2f10b63922 100644
--- a/src/INTEL/fix_nh_intel.cpp
+++ b/src/INTEL/fix_nh_intel.cpp
@@ -22,6 +22,7 @@
 #include "domain.h"
 #include "error.h"
 #include "force.h"
+#include "intel_preprocess.h"
 #include "memory.h"
 #include "modify.h"
 #include "neighbor.h"
@@ -100,6 +101,7 @@ void FixNHIntel::remap()
     #pragma vector aligned
     #endif
     for (int i = 0; i < nlocal; i++) {
+      i = IP_PRE_dword_index(i);
       const double d0 = x[i].x - b0;
       const double d1 = x[i].y - b1;
       const double d2 = x[i].z - b2;
@@ -118,6 +120,7 @@ void FixNHIntel::remap()
     #endif
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & dilate_group_bit) {
+        i = IP_PRE_dword_index(i);
         const double d0 = x[i].x - b0;
         const double d1 = x[i].y - b1;
         const double d2 = x[i].z - b2;
@@ -287,6 +290,7 @@ void FixNHIntel::remap()
     #pragma vector aligned
     #endif
     for (int i = 0; i < nlocal; i++) {
+      i = IP_PRE_dword_index(i);
       x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0;
       x[i].y = h1*x[i].y + h3*x[i].z + nb1;
       x[i].z = h2*x[i].z + nb2;
@@ -302,6 +306,7 @@ void FixNHIntel::remap()
     #endif
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & dilate_group_bit) {
+        i = IP_PRE_dword_index(i);
         x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0;
         x[i].y = h1*x[i].y + h3*x[i].z + nb1;
         x[i].z = h2*x[i].z + nb2;
@@ -432,6 +437,7 @@ void FixNHIntel::nh_v_press()
     #pragma vector aligned
     #endif
     for (int i = 0; i < nlocal; i++) {
+      i = IP_PRE_dword_index(i);
       v[i].x *= f0;
       v[i].y *= f1;
       v[i].z *= f2;
@@ -447,6 +453,7 @@ void FixNHIntel::nh_v_press()
     #endif
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
+        i = IP_PRE_dword_index(i);
         v[i].x *= f0;
         v[i].y *= f1;
         v[i].z *= f2;
diff --git a/src/INTEL/improper_cvff_intel.cpp b/src/INTEL/improper_cvff_intel.cpp
index bc3c1d06e8..ad0702f7b1 100644
--- a/src/INTEL/improper_cvff_intel.cpp
+++ b/src/INTEL/improper_cvff_intel.cpp
@@ -168,11 +168,11 @@ void ImproperCvffIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = improperlist[n].a;
-      const int i2 = improperlist[n].b;
-      const int i3 = improperlist[n].c;
-      const int i4 = improperlist[n].d;
-      const int type = improperlist[n].t;
+      const int i1 = IP_PRE_dword_index(improperlist[n].a);
+      const int i2 = IP_PRE_dword_index(improperlist[n].b);
+      const int i3 = IP_PRE_dword_index(improperlist[n].c);
+      const int i4 = IP_PRE_dword_index(improperlist[n].d);
+      const int type = IP_PRE_dword_index(improperlist[n].t);
 
       // geometry of 4-body
 
diff --git a/src/INTEL/improper_harmonic_intel.cpp b/src/INTEL/improper_harmonic_intel.cpp
index 615d080446..d71c0bdf10 100644
--- a/src/INTEL/improper_harmonic_intel.cpp
+++ b/src/INTEL/improper_harmonic_intel.cpp
@@ -170,11 +170,11 @@ void ImproperHarmonicIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = improperlist[n].a;
-      const int i2 = improperlist[n].b;
-      const int i3 = improperlist[n].c;
-      const int i4 = improperlist[n].d;
-      const int type = improperlist[n].t;
+      const int i1 = IP_PRE_dword_index(improperlist[n].a);
+      const int i2 = IP_PRE_dword_index(improperlist[n].b);
+      const int i3 = IP_PRE_dword_index(improperlist[n].c);
+      const int i4 = IP_PRE_dword_index(improperlist[n].d);
+      const int type = IP_PRE_dword_index(improperlist[n].t);
 
       // geometry of 4-body
 
diff --git a/src/INTEL/intel_preprocess.h b/src/INTEL/intel_preprocess.h
index c7bd60b00b..7ff8f7d099 100644
--- a/src/INTEL/intel_preprocess.h
+++ b/src/INTEL/intel_preprocess.h
@@ -16,10 +16,16 @@
    Contributing author: W. Michael Brown (Intel)
 ------------------------------------------------------------------------- */
 
+#include "lmptype.h"
+
 #ifdef __INTEL_LLVM_COMPILER
 #define USE_OMP_SIMD
 #define __INTEL_COMPILER __INTEL_LLVM_COMPILER
 #define __INTEL_COMPILER_BUILD_DATE __INTEL_LLVM_COMPILER
+// Indicate to vectorizer that it is safe to use dword indexed gather
+#define IP_PRE_dword_index(i) ((i) & NEIGHMASK)
+#else
+#define IP_PRE_dword_index(i) i
 #endif
 
 #ifdef __INTEL_COMPILER
diff --git a/src/INTEL/npair_full_bin_ghost_intel.cpp b/src/INTEL/npair_full_bin_ghost_intel.cpp
index b0c052d35b..e6ca266933 100644
--- a/src/INTEL/npair_full_bin_ghost_intel.cpp
+++ b/src/INTEL/npair_full_bin_ghost_intel.cpp
@@ -370,7 +370,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
           #pragma vector aligned
           #endif
           for (int u = 0; u < ncount; u++) {
-            const int j = tj[u];
+            const int j = IP_PRE_dword_index(tj[u]);
             tx[u] = x[j].x;
             ty[u] = x[j].y;
             tz[u] = x[j].z;
diff --git a/src/INTEL/npair_intel.cpp b/src/INTEL/npair_intel.cpp
index f6783fce40..cfbea387a0 100644
--- a/src/INTEL/npair_intel.cpp
+++ b/src/INTEL/npair_intel.cpp
@@ -359,7 +359,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
           #pragma vector aligned
           #endif
           for (int u = 0; u < ncount; u++) {
-            const int j = tj[u];
+            const int j = IP_PRE_dword_index(tj[u]);
             tx[u] = x[j].x;
             ty[u] = x[j].y;
             tz[u] = x[j].z;
@@ -387,7 +387,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
 #endif
             #endif
             for (int jj = bstart; jj < bend; jj++) {
-              const int j = binpacked[jj];
+              const int j = IP_PRE_dword_index(binpacked[jj]);
               itj[icount] = j;
               itx[icount] = x[j].x;
               ity[icount] = x[j].y;
diff --git a/src/INTEL/pair_buck_coul_cut_intel.cpp b/src/INTEL/pair_buck_coul_cut_intel.cpp
index 57608a090c..62d6d02952 100644
--- a/src/INTEL/pair_buck_coul_cut_intel.cpp
+++ b/src/INTEL/pair_buck_coul_cut_intel.cpp
@@ -265,7 +265,7 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
           const flt_t delx = xtmp - x[j].x;
           const flt_t dely = ytmp - x[j].y;
           const flt_t delz = ztmp - x[j].z;
-          const int jtype = x[j].w;
+          const int jtype = IP_PRE_dword_index(x[j].w);
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
           const flt_t r = sqrt(rsq);
           const flt_t r2inv = (flt_t)1.0 / rsq;
diff --git a/src/INTEL/pair_buck_coul_long_intel.cpp b/src/INTEL/pair_buck_coul_long_intel.cpp
index b0638ff68d..1425317a0a 100644
--- a/src/INTEL/pair_buck_coul_long_intel.cpp
+++ b/src/INTEL/pair_buck_coul_long_intel.cpp
@@ -289,7 +289,7 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
           const flt_t delx = xtmp - x[j].x;
           const flt_t dely = ytmp - x[j].y;
           const flt_t delz = ztmp - x[j].z;
-          const int jtype = x[j].w;
+          const int jtype = IP_PRE_dword_index(x[j].w);
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
 
           if (rsq < c_forcei[jtype].cutsq) {
diff --git a/src/INTEL/pair_buck_intel.cpp b/src/INTEL/pair_buck_intel.cpp
index 7e3da8daf8..46ea291420 100644
--- a/src/INTEL/pair_buck_intel.cpp
+++ b/src/INTEL/pair_buck_intel.cpp
@@ -253,7 +253,7 @@ void PairBuckIntel::eval(const int offload, const int vflag,
           const flt_t delx = xtmp - x[j].x;
           const flt_t dely = ytmp - x[j].y;
           const flt_t delz = ztmp - x[j].z;
-          const int jtype = x[j].w;
+          const int jtype = IP_PRE_dword_index(x[j].w);
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
           const flt_t r = sqrt(rsq);
           const flt_t r2inv = (flt_t)1.0 / rsq;
diff --git a/src/INTEL/pair_dpd_intel.cpp b/src/INTEL/pair_dpd_intel.cpp
index 06801b0ce0..763bd2fb57 100644
--- a/src/INTEL/pair_dpd_intel.cpp
+++ b/src/INTEL/pair_dpd_intel.cpp
@@ -312,13 +312,13 @@ void PairDPDIntel::eval(const int offload, const int vflag,
             sbindex = jlist[jj] >> SBBITS & 3;
             j = jlist[jj] & NEIGHMASK;
           } else
-            j = jlist[jj];
+            j = IP_PRE_dword_index(jlist[jj]);
 
           const flt_t delx = xtmp - x[j].x;
           const flt_t dely = ytmp - x[j].y;
           const flt_t delz = ztmp - x[j].z;
           if (!ONETYPE) {
-            jtype = x[j].w;
+            jtype = IP_PRE_dword_index(x[j].w);
             icut = parami[jtype].icut;
           }
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
diff --git a/src/INTEL/pair_eam_intel.cpp b/src/INTEL/pair_eam_intel.cpp
index 2a491e66c9..0fff4f0632 100644
--- a/src/INTEL/pair_eam_intel.cpp
+++ b/src/INTEL/pair_eam_intel.cpp
@@ -347,14 +347,15 @@ void PairEAMIntel::eval(const int offload, const int vflag,
           p = MIN(p,(flt_t)1.0);
           if (!ONETYPE)
             rhor_joff = rhor_ioff + jtype * jstride;
-          const int joff = rhor_joff + m;
+          const int joff = IP_PRE_dword_index(rhor_joff + m);
           flt_t ra;
           ra = ((rhor_spline_e[joff].a*p + rhor_spline_e[joff].b) * p +
                 rhor_spline_e[joff].c) * p + rhor_spline_e[joff].d;
           rhoi += ra;
           if (NEWTON_PAIR) {
             if (!ONETYPE) {
-              const int ioff = jtype * istride + itype * jstride + m;
+              const int ioff = IP_PRE_dword_index(jtype * istride + itype *
+                                                  jstride + m);
               ra = ((rhor_spline_e[ioff].a*p + rhor_spline_e[ioff].b)*p +
                     rhor_spline_e[ioff].c) * p + rhor_spline_e[ioff].d;
             }
@@ -439,7 +440,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
       #pragma vector aligned
       #endif
       for (int ii = iifrom; ii < iito; ++ii) {
-        const int i = ilist[ii];
+        const int i = IP_PRE_dword_index(ilist[ii]);
         int itype;
         if (!ONETYPE) itype = x[i].w;
         flt_t p = rho[i]*frdrho + (flt_t)1.0;
@@ -448,7 +449,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
         p -= m;
         p = MIN(p,(flt_t)1.0);
         if (!ONETYPE) frho_ioff = itype * fstride;
-        const int ioff = frho_ioff + m;
+        const int ioff = IP_PRE_dword_index(frho_ioff + m);
         fp_f[i] = (frho_spline_f[ioff].a*p + frho_spline_f[ioff].b)*p +
           frho_spline_f[ioff].c;
         if (EFLAG) {
@@ -553,13 +554,14 @@ void PairEAMIntel::eval(const int offload, const int vflag,
           p = MIN(p,(flt_t)1.0);
           if (!ONETYPE)
             rhor_joff = rhor_ioff + jtype * jstride;
-          const int joff = rhor_joff + m;
+          const int joff = IP_PRE_dword_index(rhor_joff + m);
           const flt_t rhojp = (rhor_spline_f[joff].a*p +
                                rhor_spline_f[joff].b)*p +
             rhor_spline_f[joff].c;
           flt_t rhoip;
           if (!ONETYPE) {
-            const int ioff = jtype * istride + itype * jstride + m;
+            const int ioff = IP_PRE_dword_index(jtype * istride +
+                                                itype * jstride + m);
             rhoip = (rhor_spline_f[ioff].a*p + rhor_spline_f[ioff].b)*p +
               rhor_spline_f[ioff].c;
           } else
diff --git a/src/INTEL/pair_gayberne_intel.cpp b/src/INTEL/pair_gayberne_intel.cpp
index c3ce8a8d43..1c2cdf0d49 100644
--- a/src/INTEL/pair_gayberne_intel.cpp
+++ b/src/INTEL/pair_gayberne_intel.cpp
@@ -417,7 +417,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
         for (int jj = 0; jj < jnum; jj++) {
           int jm = jlist[jj];
           int j = jm & NEIGHMASK;
-          const int jtype = x[j].w;
+          const int jtype = IP_PRE_dword_index(x[j].w);
 
           if (ijci[jtype].form == ELLIPSE_ELLIPSE) {
             flt_t delx = x[j].x-xtmp;
@@ -473,7 +473,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
           const int sbindex = jlist_form[jj] >> SBBITS & 3;
           const int j = jlist_form[jj] & NEIGHMASK;
           flt_t factor_lj = special_lj[sbindex];
-          const int jtype = jtype_form[jj];
+          const int jtype = IP_PRE_dword_index(jtype_form[jj]);
           const flt_t sigma = ijci[jtype].sigma;
           const flt_t epsilon = ijci[jtype].epsilon;
           const flt_t shape2_0 = ic[jtype].shape2[0];
diff --git a/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp
index e6c528d3a4..9cc76a277c 100644
--- a/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp
+++ b/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp
@@ -318,7 +318,7 @@ void PairLJCharmmCoulCharmmIntel::eval(const int offload, const int vflag,
           #ifdef INTEL_VMASK
           if (rsq < cut_ljsq) {
           #endif
-            const int jtype = tjtype[jj];
+            const int jtype = IP_PRE_dword_index(tjtype[jj]);
             flt_t r6inv = r2inv * r2inv * r2inv;
             forcelj = r6inv * (lji[jtype].x * r6inv - lji[jtype].y);
             if (EFLAG) evdwl = r6inv*(lji[jtype].z * r6inv - lji[jtype].w);
diff --git a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp
index 3952a7da95..e30c1dec32 100644
--- a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp
+++ b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp
@@ -324,7 +324,7 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
 
           const int j = tj[jj] & NEIGHMASK;
           const int sbindex = tj[jj] >> SBBITS & 3;
-          const int jtype = tjtype[jj];
+          const int jtype = IP_PRE_dword_index(tjtype[jj]);
           const flt_t rsq = trsq[jj];
           const flt_t r2inv = (flt_t)1.0 / rsq;
 
diff --git a/src/INTEL/pair_lj_cut_coul_long_intel.cpp b/src/INTEL/pair_lj_cut_coul_long_intel.cpp
index 098036c2f1..17e6b6361d 100644
--- a/src/INTEL/pair_lj_cut_coul_long_intel.cpp
+++ b/src/INTEL/pair_lj_cut_coul_long_intel.cpp
@@ -287,7 +287,7 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
           const flt_t delx = xtmp - x[j].x;
           const flt_t dely = ytmp - x[j].y;
           const flt_t delz = ztmp - x[j].z;
-          const int jtype = x[j].w;
+          const int jtype = IP_PRE_dword_index(x[j].w);
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
 
           if (rsq < c_forcei[jtype].cutsq) {
@@ -316,8 +316,8 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
           forcecoul = forcelj = evdwl = ecoul = (flt_t)0.0;
 
           const int j = tj[jj] & NEIGHMASK;
-          const int sbindex = tj[jj] >> SBBITS & 3;
-          const int jtype = tjtype[jj];
+          const int sbindex = IP_PRE_dword_index(tj[jj] >> SBBITS & 3);
+          const int jtype = IP_PRE_dword_index(tjtype[jj]);
           const flt_t rsq = trsq[jj];
           const flt_t r2inv = (flt_t)1.0 / rsq;
 
diff --git a/src/INTEL/pair_lj_cut_intel.cpp b/src/INTEL/pair_lj_cut_intel.cpp
index 1f3169ab26..c1d9a947f6 100644
--- a/src/INTEL/pair_lj_cut_intel.cpp
+++ b/src/INTEL/pair_lj_cut_intel.cpp
@@ -262,13 +262,13 @@ void PairLJCutIntel::eval(const int offload, const int vflag,
             sbindex = jlist[jj] >> SBBITS & 3;
             j = jlist[jj] & NEIGHMASK;
           } else
-            j = jlist[jj];
+            j = IP_PRE_dword_index(jlist[jj]);
 
           const flt_t delx = xtmp - x[j].x;
           const flt_t dely = ytmp - x[j].y;
           const flt_t delz = ztmp - x[j].z;
           if (!ONETYPE) {
-            jtype = x[j].w;
+            jtype = IP_PRE_dword_index(x[j].w);
             cutsq = ljc12oi[jtype].cutsq;
           }
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
diff --git a/src/INTEL/pair_sw_intel.cpp b/src/INTEL/pair_sw_intel.cpp
index 37fe19260a..6e239afc7d 100644
--- a/src/INTEL/pair_sw_intel.cpp
+++ b/src/INTEL/pair_sw_intel.cpp
@@ -332,7 +332,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
           int jtype, ijtype;
           if (!ONETYPE) {
             jtype = x[j].w;
-            ijtype = itype_offset + jtype;
+            ijtype = IP_PRE_dword_index(itype_offset + jtype);
             cutsq = p2[ijtype].cutsq;
           }
           const flt_t rsq1 = delx * delx + dely * dely + delz * delz;
@@ -378,7 +378,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
           if (EFLAG) fjtmp = (acc_t)0.0;
           int ijtype;
 
-          if (!ONETYPE) ijtype = tjtype[jj] + itype_offset;
+          if (!ONETYPE) ijtype = IP_PRE_dword_index(tjtype[jj] + itype_offset);
           const flt_t rsq1 = trsq[jj];
 
           const flt_t rinvsq1 = (flt_t)1.0 / rsq1;
@@ -459,8 +459,8 @@ void PairSWIntel::eval(const int offload, const int vflag,
             int iktype, ijktype;
             if (!ONETYPE) {
               iktype = tjtype[kk];
-              ijktype = ijkoff + iktype;
-              iktype += itype_offset;
+              ijktype = IP_PRE_dword_index(ijkoff + iktype);
+              iktype = IP_PRE_dword_index(iktype + itype_offset);
               cut = p2[iktype].cut;
               sigma_gamma = p2[iktype].sigma_gamma;
               costheta = p3[ijktype].costheta;
@@ -520,7 +520,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
               }
             }
           } // for kk
-          const int j = tj[jj];
+          const int j = IP_PRE_dword_index(tj[jj]);
           f[j].x += fjxtmp;
           f[j].y += fjytmp;
           f[j].z += fjztmp;
diff --git a/src/INTEL/pppm_intel.cpp b/src/INTEL/pppm_intel.cpp
index 72c5791f75..fc25d64847 100644
--- a/src/INTEL/pppm_intel.cpp
+++ b/src/INTEL/pppm_intel.cpp
@@ -403,7 +403,6 @@ void PPPMIntel::particle_map(IntelBuffers<flt_t,acc_t> *buffers)
       // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
       // current particle coord can be outside global and local box
       // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
-
       int nx = static_cast<int> ((x[i].x-lo0)*xi+fshift) - OFFSET;
       int ny = static_cast<int> ((x[i].y-lo1)*yi+fshift) - OFFSET;
       int nz = static_cast<int> ((x[i].z-lo2)*zi+fshift) - OFFSET;
@@ -941,6 +940,7 @@ void PPPMIntel::fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers)
 #endif
     #endif
     for (int i = ifrom; i < ito; i++) {
+      i = IP_PRE_dword_index(i);
       particle_ekx[i] *= hx_inv;
       particle_eky[i] *= hy_inv;
       particle_ekz[i] *= hz_inv;

From 4d8dc03a3f99c615bbde9551933b5acb08c3ec25 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Mon, 22 Aug 2022 21:13:59 -0500
Subject: [PATCH 316/443] Edits to fix.rst and additions for missing styles

---
 doc/src/fix.rst | 150 +++++++++++++++++++++++++-----------------------
 1 file changed, 78 insertions(+), 72 deletions(-)

diff --git a/doc/src/fix.rst b/doc/src/fix.rst
index 2ec4437b39..b9896a0e0c 100644
--- a/doc/src/fix.rst
+++ b/doc/src/fix.rst
@@ -6,7 +6,7 @@ fix command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style args
 
@@ -37,7 +37,7 @@ defined in LAMMPS and new ones can be added; see the
 :doc:`Modify <Modify>` page for details.
 
 Fixes perform their operations at different stages of the timestep.
-If 2 or more fixes operate at the same stage of the timestep, they are
+If two or more fixes operate at the same stage of the timestep, they are
 invoked in the order they were specified in the input script.
 
 The ID of a fix can only contain alphanumeric characters and
@@ -52,8 +52,8 @@ Fixes can be deleted with the :doc:`unfix <unfix>` command.
    off the first one.  This is especially important to realize for
    integration fixes.  For example, using a :doc:`fix nve <fix_nve>`
    command for a second run after using a :doc:`fix nvt <fix_nh>` command
-   for the first run, will not cancel out the NVT time integration
-   invoked by the "fix nvt" command.  Thus two time integrators would be
+   for the first run will not cancel out the NVT time integration
+   invoked by the "fix nvt" command.  Thus, two time integrators would be
    in place!
 
 If you specify a new fix with the same ID and style as an existing
@@ -79,10 +79,10 @@ for individual fixes for info on which ones can be restarted.
 
 Some fixes calculate one of three styles of quantities: global,
 per-atom, or local, which can be used by other commands or output as
-described below.  A global quantity is one or more system-wide values,
-e.g. the energy of a wall interacting with particles.  A per-atom
-quantity is one or more values per atom, e.g. the displacement vector
-for each atom since time 0.  Per-atom values are set to 0.0 for atoms
+described below.  A global quantity is one or more system-wide values
+(e.g., the energy of a wall interacting with particles).  A per-atom
+quantity is one or more values per atom (e.g., the displacement vector
+for each atom since time 0).  Per-atom values are set to 0.0 for atoms
 not in the specified fix group.  Local quantities are calculated by
 each processor based on the atoms it owns, but there may be zero or
 more per atoms.
@@ -95,30 +95,32 @@ The fix page will explain.
 Global, per-atom, and local quantities each come in three kinds: a
 single scalar value, a vector of values, or a 2d array of values.  The
 doc page for each fix describes the style and kind of values it
-produces, e.g. a per-atom vector.  Some fixes produce more than one
-kind of a single style, e.g. a global scalar and a global vector.
+produces (e.g., a per-atom vector).  Some fixes produce more than one
+kind of a single style (e.g., a global scalar and a global vector).
 
 When a fix quantity is accessed, as in many of the output commands
 discussed below, it can be referenced via the following bracket
 notation, where ID is the ID of the fix:
 
 +-------------+--------------------------------------------+
-| f_ID       | entire scalar, vector, or array             |
+| f_ID        | entire scalar, vector, or array            |
 +-------------+--------------------------------------------+
-| f_ID[I]    | one element of vector, one column of array  |
+| f_ID[I]     | one element of vector, one column of array |
 +-------------+--------------------------------------------+
-| f_ID[I][J] | one element of array                        |
+| f_ID[I][J]  | one element of array                       |
 +-------------+--------------------------------------------+
 
 In other words, using one bracket reduces the dimension of the
-quantity once (vector -> scalar, array -> vector).  Using two brackets
-reduces the dimension twice (array -> scalar).  Thus a command that
-uses scalar fix values as input can also process elements of a vector
-or array.
+quantity once (vector :math:`\to` scalar, array :math:`\to` vector).  Using two
+brackets reduces the dimension twice (array :math:`\to` scalar).  Thus, a
+command that uses scalar fix values as input can also process elements of a
+vector or array.
 
-Note that commands and :doc:`variables <variable>` which use fix
-quantities typically do not allow for all kinds, e.g. a command may
-require a vector of values, not a scalar.  This means there is no
+Note that commands and :doc:`variables <variable>` that use fix
+quantities typically do not allow for all kinds (e.g., a command may
+require a vector of values, not a scalar), and even if they do, the context
+in which they are called can be used to resolve which output is being
+requested.  This means there is no
 ambiguity about referring to a fix quantity as f_ID even if it
 produces, for example, both a scalar and vector.  The doc pages for
 various commands explain the details.
@@ -128,34 +130,37 @@ various commands explain the details.
 In LAMMPS, the values generated by a fix can be used in several ways:
 
 * Global values can be output via the :doc:`thermo_style custom <thermo_style>` or :doc:`fix ave/time <fix_ave_time>` command.
-  Or the values can be referenced in a :doc:`variable equal <variable>` or
-  :doc:`variable atom <variable>` command.
-* Per-atom values can be output via the :doc:`dump custom <dump>` command.
-  Or they can be time-averaged via the :doc:`fix ave/atom <fix_ave_atom>`
+  Alternatively, the values can be referenced in an
+  :doc:`equal-style variable <variable>` command.
+* Per-atom values can be output via the :doc:`dump custom <dump>` command,
+  or they can be time-averaged via the :doc:`fix ave/atom <fix_ave_atom>`
   command or reduced by the :doc:`compute reduce <compute_reduce>`
-  command.  Or the per-atom values can be referenced in an :doc:`atom-style variable <variable>`.
-* Local values can be reduced by the :doc:`compute reduce <compute_reduce>` command, or histogrammed by the :doc:`fix ave/histo <fix_ave_histo>` command.
+  command.  Alternatively, per-atom values can be referenced in an
+  :doc:`atom-style variable <variable>`.
+* Local values can be reduced by the :doc:`compute reduce <compute_reduce>`
+  command or histogrammed by the :doc:`fix ave/histo <fix_ave_histo>` command.
+  They can also be output by the :doc:`dump local <dump>` command.
 
 See the :doc:`Howto output <Howto_output>` page for a summary of
 various LAMMPS output options, many of which involve fixes.
 
 The results of fixes that calculate global quantities can be either
 "intensive" or "extensive" values.  Intensive means the value is
-independent of the number of atoms in the simulation,
-e.g. temperature.  Extensive means the value scales with the number of
-atoms in the simulation, e.g. total rotational kinetic energy.
+independent of the number of atoms in the simulation
+(e.g., temperature).  Extensive means the value scales with the number of
+atoms in the simulation (e.g., total rotational kinetic energy).
 :doc:`Thermodynamic output <thermo_style>` will normalize extensive
 values by the number of atoms in the system, depending on the
 "thermo_modify norm" setting.  It will not normalize intensive values.
-If a fix value is accessed in another way, e.g. by a
-:doc:`variable <variable>`, you may want to know whether it is an
-intensive or extensive value.  See the page for individual fixes
+If a fix value is accessed in another way (e.g., by a
+:doc:`variable <variable>`), you may want to know whether it is an
+intensive or extensive value.  See the page for individual fix styles
 for further info.
 
 ----------
 
-Each fix style has its own page which describes its arguments and
-what it does, as listed below.  Here is an alphabetic list of fix
+Each fix style has its own page that describes its arguments and
+what it does, as listed below.  Here is an alphabetical list of fix
 styles available in LAMMPS.  They are also listed in more compact form
 on the :doc:`Commands fix <Commands_fix>` doc page.
 
@@ -179,7 +184,7 @@ accelerated styles exist.
 * :doc:`ave/atom <fix_ave_atom>` - compute per-atom time-averaged quantities
 * :doc:`ave/chunk <fix_ave_chunk>` - compute per-chunk time-averaged quantities
 * :doc:`ave/correlate <fix_ave_correlate>` - compute/output time correlations
-* :doc:`ave/correlate/long <fix_ave_correlate_long>` -
+* :doc:`ave/correlate/long <fix_ave_correlate_long>` - alternative to :doc:`ave/correlate <fix_ave_correlate>` that allows efficient calculation over long time windows
 * :doc:`ave/histo <fix_ave_histo>` - compute/output time-averaged histograms
 * :doc:`ave/histo/weight <fix_ave_histo>` - weighted version of fix ave/histo
 * :doc:`ave/time <fix_ave_time>` - compute/output global time-averaged quantities
@@ -216,10 +221,10 @@ accelerated styles exist.
 * :doc:`electrode/thermo <fix_electrode_conp>` - apply thermo-potentiostat
 * :doc:`electron/stopping <fix_electron_stopping>` - electronic stopping power as a friction force
 * :doc:`electron/stopping/fit <fix_electron_stopping>` - electronic stopping power as a friction force
-* :doc:`enforce2d <fix_enforce2d>` - zero out z-dimension velocity and force
-* :doc:`eos/cv <fix_eos_cv>` -
-* :doc:`eos/table <fix_eos_table>` -
-* :doc:`eos/table/rx <fix_eos_table_rx>` -
+* :doc:`enforce2d <fix_enforce2d>` - zero out *z*-dimension velocity and force
+* :doc:`eos/cv <fix_eos_cv>` - applies a mesoparticle equation of state to relate the particle internal energy to the particle internal temperature
+* :doc:`eos/table <fix_eos_table>` - applies a tabulated mesoparticle equation of state to relate the particle internal energy to the particle internal temperature
+* :doc:`eos/table/rx <fix_eos_table_rx>` - applies a tabulated mesoparticle equation of state to relate the concentration-dependent particle internal energy to the particle internal temperature
 * :doc:`evaporate <fix_evaporate>` - remove atoms from simulation periodically
 * :doc:`external <fix_external>` - callback to an external driver program
 * :doc:`ffl <fix_ffl>` - apply a Fast-Forward Langevin equation thermostat
@@ -243,9 +248,9 @@ accelerated styles exist.
 * :doc:`langevin/eff <fix_langevin_eff>` - Langevin temperature control for the electron force field model
 * :doc:`langevin/spin <fix_langevin_spin>` - Langevin temperature control for a spin or spin-lattice system
 * :doc:`latte <fix_latte>` - wrapper on LATTE density-functional tight-binding code
-* :doc:`lb/fluid <fix_lb_fluid>` -
-* :doc:`lb/momentum <fix_lb_momentum>` -
-* :doc:`lb/viscous <fix_lb_viscous>` -
+* :doc:`lb/fluid <fix_lb_fluid>` - lattice-Boltzmann fluid on a uniform mesh
+* :doc:`lb/momentum <fix_lb_momentum>` - :doc:`fix momentum <fix_momentum>` replacement for use with a lattice-Boltzmann fluid
+* :doc:`lb/viscous <fix_lb_viscous>` - :doc:`fix viscous <fix_viscous>` replacement for use with a lattice-Boltzmann fluid
 * :doc:`lineforce <fix_lineforce>` - constrain atoms to move in a line
 * :doc:`manifoldforce <fix_manifoldforce>` - restrain atoms to a manifold during minimization
 * :doc:`mdi/qm <fix_mdi_qm>` - LAMMPS operates as driver for a quantum code via the MolSSI Driver Interface (MDI)
@@ -286,8 +291,8 @@ accelerated styles exist.
 * :doc:`nve/eff <fix_nve_eff>` - NVE for  nuclei and electrons in the electron force field model
 * :doc:`nve/limit <fix_nve_limit>` - NVE with limited step length
 * :doc:`nve/line <fix_nve_line>` - NVE for line segments
-* :doc:`nve/manifold/rattle <fix_nve_manifold_rattle>` -
-* :doc:`nve/noforce <fix_nve_noforce>` - NVE without forces (v only)
+* :doc:`nve/manifold/rattle <fix_nve_manifold_rattle>` - NVE time integration for atoms constrained to a curved surface (manifold)
+* :doc:`nve/noforce <fix_nve_noforce>` - NVE without forces (update positions only)
 * :doc:`nve/sphere <fix_nve_sphere>` - NVE for spherical particles
 * :doc:`nve/bpm/sphere <fix_nve_bpm_sphere>` - NVE for spherical particles used in the BPM package
 * :doc:`nve/spin <fix_nve_spin>` - NVE for a spin or spin-lattice system
@@ -297,7 +302,7 @@ accelerated styles exist.
 * :doc:`nvt/asphere <fix_nvt_asphere>` - NVT for aspherical particles
 * :doc:`nvt/body <fix_nvt_body>` - NVT for body particles
 * :doc:`nvt/eff <fix_nh_eff>` - NVE for  nuclei and electrons in the electron force field model
-* :doc:`nvt/manifold/rattle <fix_nvt_manifold_rattle>` -
+* :doc:`nvt/manifold/rattle <fix_nvt_manifold_rattle>` - NVT time integration for atoms constrained to a curved surface (manifold)
 * :doc:`nvt/sllod <fix_nvt_sllod>` - NVT for NEMD with SLLOD equations
 * :doc:`nvt/sllod/eff <fix_nvt_sllod_eff>` - NVT for NEMD with SLLOD equations for the electron force field model
 * :doc:`nvt/sphere <fix_nvt_sphere>` - NVT for spherical particles
@@ -312,17 +317,17 @@ accelerated styles exist.
 * :doc:`planeforce <fix_planeforce>` - constrain atoms to move in a plane
 * :doc:`plumed <fix_plumed>` - wrapper on PLUMED free energy library
 * :doc:`poems <fix_poems>` - constrain clusters of atoms to move as coupled rigid bodies
-* :doc:`polarize/bem/gmres <fix_polarize>` -
-* :doc:`polarize/bem/icc <fix_polarize>` -
-* :doc:`polarize/functional <fix_polarize>` -
+* :doc:`polarize/bem/gmres <fix_polarize>` - compute induced charges at the interface between impermeable media with different dielectric constants with generalized minimum residual (GMRES)
+* :doc:`polarize/bem/icc <fix_polarize>` - compute induced charges at the interface between impermeable media with different dielectric constants with the sucessive over-relaxation algorithm
+* :doc:`polarize/functional <fix_polarize>` - compute induced charges at the interface between impermeable media with different dielectric constants with the energy variational approach
 * :doc:`pour <fix_pour>` - pour new atoms/molecules into a granular simulation domain
-* :doc:`precession/spin <fix_precession_spin>` -
+* :doc:`precession/spin <fix_precession_spin>` - apply a precession torque to each magnetic spin
 * :doc:`press/berendsen <fix_press_berendsen>` - pressure control by Berendsen barostat
 * :doc:`print <fix_print>` - print text and variables during a simulation
 * :doc:`propel/self <fix_propel_self>` - model self-propelled particles
 * :doc:`property/atom <fix_property_atom>` - add customized per-atom values
 * :doc:`python/invoke <fix_python_invoke>` - call a Python function during a simulation
-* :doc:`python/move <fix_python_move>` -  call a Python function during a simulation run
+* :doc:`python/move <fix_python_move>` - move particles using a Python function during a simulation run
 * :doc:`qbmsst <fix_qbmsst>` - quantum bath multi-scale shock technique time integrator
 * :doc:`qeq/comb <fix_qeq_comb>` - charge equilibration for COMB potential
 * :doc:`qeq/dynamic <fix_qeq>` - charge equilibration via dynamic method
@@ -350,21 +355,21 @@ accelerated styles exist.
 * :doc:`rigid/nvt <fix_rigid>` - constrain one or more clusters of atoms to move as a rigid body with NVT integration
 * :doc:`rigid/nvt/small <fix_rigid>` - constrain many small clusters of atoms to move as a rigid body with NVT integration
 * :doc:`rigid/small <fix_rigid>` - constrain many small clusters of atoms to move as a rigid body with NVE integration
-* :doc:`rx <fix_rx>` -
-* :doc:`saed/vtk <fix_saed_vtk>` -
+* :doc:`rx <fix_rx>` - solve reaction kinetic ODEs for a defined reaction set
+* :doc:`saed/vtk <fix_saed_vtk>` - time-average the intensities from :doc:`compute saed <compute_saed>`
 * :doc:`setforce <fix_setforce>` - set the force on each atom
 * :doc:`setforce/spin <fix_setforce>` - set magnetic precession vectors on each atom
 * :doc:`shake <fix_shake>` - SHAKE constraints on bonds and/or angles
 * :doc:`shardlow <fix_shardlow>` - integration of DPD equations of motion using the Shardlow splitting
 * :doc:`smd <fix_smd>` - applied a steered MD force to a group
-* :doc:`smd/adjust_dt <fix_smd_adjust_dt>` -
-* :doc:`smd/integrate_tlsph <fix_smd_integrate_tlsph>` -
-* :doc:`smd/integrate_ulsph <fix_smd_integrate_ulsph>` -
-* :doc:`smd/move_tri_surf <fix_smd_move_triangulated_surface>` -
-* :doc:`smd/setvel <fix_smd_setvel>` -
-* :doc:`smd/wall_surface <fix_smd_wall_surface>` -
+* :doc:`smd/adjust_dt <fix_smd_adjust_dt>` - calculate a new stable time increment for use with SMD integrators
+* :doc:`smd/integrate_tlsph <fix_smd_integrate_tlsph>` - explicit time integration with total Lagrangian SPH pair style
+* :doc:`smd/integrate_ulsph <fix_smd_integrate_ulsph>` - explicit time integration with updated Lagrangian SPH pair style
+* :doc:`smd/move_tri_surf <fix_smd_move_triangulated_surface>` - update position and velocity near rigid surfaces using SPH integrators
+* :doc:`smd/setvel <fix_smd_setvel>` - sets each velocity component, ignoring forces, for Smooth Mach Dynamics
+* :doc:`smd/wall_surface <fix_smd_wall_surface>` - create a rigid wall with a triangulated surface for use in Smooth Mach Dynamics
 * :doc:`sph <fix_sph>` - time integration for SPH/DPDE particles
-* :doc:`sph/stationary <fix_sph_stationary>` -
+* :doc:`sph/stationary <fix_sph_stationary>` - update energy and density but not position or velocity in Smooth Particle Hydrodynamics
 * :doc:`spring <fix_spring>` - apply harmonic spring force to group of atoms
 * :doc:`spring/chunk <fix_spring_chunk>` - apply harmonic spring force to each chunk of atoms
 * :doc:`spring/rg <fix_spring_rg>` - spring on radius of gyration of group of atoms
@@ -372,7 +377,7 @@ accelerated styles exist.
 * :doc:`srd <fix_srd>` - stochastic rotation dynamics (SRD)
 * :doc:`store/force <fix_store_force>` - store force on each atom
 * :doc:`store/state <fix_store_state>` - store attributes for each atom
-* :doc:`tdpd/source <fix_dpd_source>` -
+* :doc:`tdpd/source <fix_dpd_source>` - add external concentration source
 * :doc:`temp/berendsen <fix_temp_berendsen>` - temperature control by Berendsen thermostat
 * :doc:`temp/csld <fix_temp_csvr>` - canonical sampling thermostat with Langevin dynamics
 * :doc:`temp/csvr <fix_temp_csvr>` - canonical sampling thermostat with Hamiltonian dynamics
@@ -381,27 +386,27 @@ accelerated styles exist.
 * :doc:`tfmc <fix_tfmc>` - perform force-bias Monte Carlo with time-stamped method
 * :doc:`tgnvt/drude <fix_tgnh_drude>` - NVT time integration for Drude polarizable model via temperature-grouped Nose-Hoover
 * :doc:`tgnpt/drude <fix_tgnh_drude>` - NPT time integration for Drude polarizable model via temperature-grouped Nose-Hoover
-* :doc:`thermal/conductivity <fix_thermal_conductivity>` - Muller-Plathe kinetic energy exchange for thermal conductivity calculation
-* :doc:`ti/spring <fix_ti_spring>` -
+* :doc:`thermal/conductivity <fix_thermal_conductivity>` - Mueller-Plathe kinetic energy exchange for thermal conductivity calculation
+* :doc:`ti/spring <fix_ti_spring>` - perform thermodynamic integration between a solid and an Einstein crystal
 * :doc:`tmd <fix_tmd>` - guide a group of atoms to a new configuration
 * :doc:`ttm <fix_ttm>` - two-temperature model for electronic/atomic coupling (replicated grid)
 * :doc:`ttm/grid <fix_ttm>` - two-temperature model for electronic/atomic coupling (distributed grid)
 * :doc:`ttm/mod <fix_ttm>` - enhanced two-temperature model with additional options
-* :doc:`tune/kspace <fix_tune_kspace>` - auto-tune KSpace parameters
-* :doc:`vector <fix_vector>` - accumulate a global vector every N timesteps
-* :doc:`viscosity <fix_viscosity>` - Muller-Plathe momentum exchange for viscosity calculation
+* :doc:`tune/kspace <fix_tune_kspace>` - auto-tune :math:`k`-space parameters
+* :doc:`vector <fix_vector>` - accumulate a global vector every *N* timesteps
+* :doc:`viscosity <fix_viscosity>` - Mueller-Plathe momentum exchange for viscosity calculation
 * :doc:`viscous <fix_viscous>` - viscous damping for granular simulations
 * :doc:`viscous/sphere <fix_viscous_sphere>` - viscous damping on angular velocity for granular simulations
-* :doc:`wall/body/polygon <fix_wall_body_polygon>` -
-* :doc:`wall/body/polyhedron <fix_wall_body_polyhedron>` -
+* :doc:`wall/body/polygon <fix_wall_body_polygon>` - time integration for body particles of style :doc:`rounded/polygon <Howto_body>`
+* :doc:`wall/body/polyhedron <fix_wall_body_polyhedron>` - time integration for body particles of style :doc:`rounded/polyhedron <Howto_body>`
 * :doc:`wall/colloid <fix_wall>` - Lennard-Jones wall interacting with finite-size particles
 * :doc:`wall/ees <fix_wall_ees>` - wall for ellipsoidal particles
 * :doc:`wall/gran <fix_wall_gran>` - frictional wall(s) for granular simulations
-* :doc:`wall/gran/region <fix_wall_gran_region>` -
+* :doc:`wall/gran/region <fix_wall_gran_region>` - :doc:`fix wall/region <fix_wall_region>` equivalent for use with granular particles
 * :doc:`wall/harmonic <fix_wall>` - harmonic spring wall
-* :doc:`wall/lj1043 <fix_wall>` - Lennard-Jones 10-4-3 wall
-* :doc:`wall/lj126 <fix_wall>` - Lennard-Jones 12-6 wall
-* :doc:`wall/lj93 <fix_wall>` - Lennard-Jones 9-3 wall
+* :doc:`wall/lj1043 <fix_wall>` - Lennard-Jones 10--4--3 wall
+* :doc:`wall/lj126 <fix_wall>` - Lennard-Jones 12--6 wall
+* :doc:`wall/lj93 <fix_wall>` - Lennard-Jones 9--3 wall
 * :doc:`wall/morse <fix_wall>` - Morse potential wall
 * :doc:`wall/piston <fix_wall_piston>` - moving reflective piston wall
 * :doc:`wall/reflect <fix_wall_reflect>` - reflecting wall(s)
@@ -415,7 +420,8 @@ Restrictions
 """"""""""""
 
 Some fix styles are part of specific packages.  They are only enabled
-if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.  The doc pages for
+if LAMMPS was built with that package.  See the
+:doc:`Build package <Build_package>` page for more info.  The doc pages for
 individual fixes tell if it is part of a package.
 
 Related commands

From 88f7e4c7b639486976c65cb0f7dd36d577fbb50c Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Mon, 22 Aug 2022 21:41:12 -0500
Subject: [PATCH 317/443] After running "make fix-whitespace"

---
 doc/src/compute_orientorder_atom.rst | 2 +-
 doc/src/compute_property_chunk.rst   | 2 +-
 doc/src/compute_rdf.rst              | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/doc/src/compute_orientorder_atom.rst b/doc/src/compute_orientorder_atom.rst
index d564a3abd0..01535aa880 100644
--- a/doc/src/compute_orientorder_atom.rst
+++ b/doc/src/compute_orientorder_atom.rst
@@ -107,7 +107,7 @@ invariants :math:`\hat{W}_\ell` (see Eq. 2.2 in :ref:`Steinhardt <Steinhardt>`)
 for the same degrees as for the :math:`Q_\ell` parameters. For the FCC crystal
 with *nnn* =12,
 
-.. math:: 
+.. math::
 
    \hat{W}_4 = -\frac{7}{3} \sqrt{\frac{2}{429}} \approx -0.159317
 
diff --git a/doc/src/compute_property_chunk.rst b/doc/src/compute_property_chunk.rst
index 60d20042bb..6475a4b962 100644
--- a/doc/src/compute_property_chunk.rst
+++ b/doc/src/compute_property_chunk.rst
@@ -51,7 +51,7 @@ commands that generate per-chunk data, such as
 :doc:`compute msd/chunk <compute_msd_chunk>`.
 
 Note that only atoms in the specified group contribute to the
-calculation of the *count* attribute.  The 
+calculation of the *count* attribute.  The
 :doc:`compute chunk/atom <compute_chunk_atom>` command defines its own group;
 atoms will have a chunk ID = 0 if they are not in that group,
 signifying they are not assigned to a chunk, and will thus also not
diff --git a/doc/src/compute_rdf.rst b/doc/src/compute_rdf.rst
index 8c561ca615..2ccc03cf8f 100644
--- a/doc/src/compute_rdf.rst
+++ b/doc/src/compute_rdf.rst
@@ -99,7 +99,7 @@ listed, then a separate histogram is generated for each
 The *itypeN* and *jtypeN* settings can be specified in one of two
 ways.  An explicit numeric value can be used, as in the fourth example
 above.  Or a wild-card asterisk can be used to specify a range of atom
-types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If 
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If
 :math:`N` is the number of atom types, then an asterisk with no numeric values
 means all types from 1 to :math:`N`. A leading asterisk means all types from 1
 to n (inclusive).  A trailing asterisk means all types from m to :math:`N`

From 0eefdf8a8780f75ebf9f5dee973e260aa782d4cd Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Mon, 22 Aug 2022 22:03:18 -0500
Subject: [PATCH 318/443] Fixed typos; evidently make html is more forgiving
 than make pdf

---
 doc/src/compute_entropy_atom.rst | 2 +-
 doc/src/compute_rigid_local.rst  | 2 +-
 doc/src/compute_saed.rst         | 2 +-
 doc/src/compute_temp_partial.rst | 2 +-
 doc/src/dump_modify.rst          | 2 +-
 5 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/doc/src/compute_entropy_atom.rst b/doc/src/compute_entropy_atom.rst
index 6539c3e654..78f784ff75 100644
--- a/doc/src/compute_entropy_atom.rst
+++ b/doc/src/compute_entropy_atom.rst
@@ -97,7 +97,7 @@ by the corresponding volume. This option can be useful when dealing with
 inhomogeneous systems such as those that have surfaces.
 
 Here are typical input parameters for fcc aluminum (lattice
-constant :math:`4.05~\mathrm{\mathring A}}`),
+constant :math:`4.05~\mathrm{\mathring A}`),
 
 .. parsed-literal::
 
diff --git a/doc/src/compute_rigid_local.rst b/doc/src/compute_rigid_local.rst
index a7c549ca8b..456fc57c38 100644
--- a/doc/src/compute_rigid_local.rst
+++ b/doc/src/compute_rigid_local.rst
@@ -109,7 +109,7 @@ The *mass* attribute is the total mass of the rigid body.
 There are two options for outputting the coordinates of the center of
 mass (COM) of the body.  The *x*, *y*, *z* attributes write the COM
 "unscaled", in the appropriate distance :doc:`units <units>`
-(:math:`\mathrm{\mathring A}}`,
+(:math:`\mathrm{\mathring A}`,
 sigma, etc).  Use *xu*, *yu*, *zu* if you want the COM "unwrapped" by
 the image flags for each body.  Unwrapped means that if the body
 COM has passed through a periodic boundary one or more times, the value
diff --git a/doc/src/compute_saed.rst b/doc/src/compute_saed.rst
index 8e99ce9c02..1a746ab7b9 100644
--- a/doc/src/compute_saed.rst
+++ b/doc/src/compute_saed.rst
@@ -86,7 +86,7 @@ will defined using the *c* values for the spacing along each reciprocal
 lattice axis. Note that manual mapping of the reciprocal space mesh is
 good for comparing diffraction results from  multiple simulations; however
 it can reduce the likelihood that Bragg reflections will be satisfied
-unless small spacing parameters (:math:`<0.05~\mathrm{\mathring A}}^-1`)
+unless small spacing parameters (:math:`<0.05~\mathrm{\mathring A}^-1`)
 are implemented.  Meshes with manual spacing do not require a periodic
 boundary.
 
diff --git a/doc/src/compute_temp_partial.rst b/doc/src/compute_temp_partial.rst
index c71fe5ae4b..4db34ba4a9 100644
--- a/doc/src/compute_temp_partial.rst
+++ b/doc/src/compute_temp_partial.rst
@@ -34,7 +34,7 @@ The temperature is calculated by the formula
 
 .. math::
 
-  \text{KE} = \frac{\text{dim}{2} N k T,
+  \text{KE} = \frac{\text{dim}}{2} N k T,
 
 where KE is the total kinetic energy of the group of atoms (sum of
 :math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst
index 371944d8da..d3646cab6f 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -672,7 +672,7 @@ when writing to XTC files.  By default, they are initialized for
 whatever :doc:`units <units>` style is being used, to write out
 coordinates in nanometers and time in picoseconds.  For example, for *real*
 units, LAMMPS defines *sfactor* = 0.1 and *tfactor* = 0.001, since the
-:math:`\mathrm{\mathring A}}` and fs used by *real* units are 0.1 nm and
+:math:`\mathrm{\mathring A}` and fs used by *real* units are 0.1 nm and
 0.001 ps, respectively.  If you are using a units system with distance and time
 units far from nm and ps, you may wish to write XTC files with
 different units, since the compression algorithm used in XTC files is

From 18f10a6a0d6abbe5078db8ebd865b5bda6438492 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 23 Aug 2022 00:04:25 -0400
Subject: [PATCH 319/443] use k_B for Boltzmann constant

---
 doc/src/compute_temp.rst          | 4 ++--
 doc/src/compute_temp_com.rst      | 8 ++++----
 doc/src/compute_temp_cs.rst       | 4 ++--
 doc/src/compute_temp_deform.rst   | 9 +++++----
 doc/src/compute_temp_eff.rst      | 4 ++--
 doc/src/compute_temp_partial.rst  | 4 ++--
 doc/src/compute_temp_ramp.rst     | 6 +++---
 doc/src/compute_temp_region.rst   | 4 ++--
 doc/src/compute_temp_rotate.rst   | 4 ++--
 doc/src/compute_viscosity_cos.rst | 4 ++--
 doc/src/fix_gcmc.rst              | 6 +++---
 doc/src/fix_nh.rst                | 4 ++--
 doc/src/fix_widom.rst             | 4 ++--
 doc/src/pair_dpd_ext.rst          | 6 +++---
 14 files changed, 36 insertions(+), 35 deletions(-)

diff --git a/doc/src/compute_temp.rst b/doc/src/compute_temp.rst
index d715f049b8..2e9d4ab362 100644
--- a/doc/src/compute_temp.rst
+++ b/doc/src/compute_temp.rst
@@ -36,11 +36,11 @@ The temperature is calculated by the formula
 
 .. math::
 
-    \mathrm{KE} = \frac{\text{dim}}{2} N k T,
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
 
 where KE = total kinetic energy of the group of atoms (sum of
 :math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
-:math:`N` is the number of atoms in the group, :math:`k` is the Boltzmann
+:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann
 constant, and :math:`T` is the absolute temperature.
 
 A kinetic energy tensor, stored as a six-element vector, is also
diff --git a/doc/src/compute_temp_com.rst b/doc/src/compute_temp_com.rst
index fdd29fac20..fde6f701fd 100644
--- a/doc/src/compute_temp_com.rst
+++ b/doc/src/compute_temp_com.rst
@@ -37,12 +37,12 @@ the temperature is calculated by the formula
 
 .. math::
 
-  \text{KE} = \frac{\text{dim}}{2} N k T,
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
 
 where KE is the total kinetic energy of the group of atoms (sum of
-:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
-:math:`N` is number of atoms in the group, :math:`k` is the Boltzmann constant,
-and :math:`T` is the absolute temperature.
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the
+simulation, :math:`N` is number of atoms in the group, :math:`k_B` is
+the Boltzmann constant, and :math:`T` is the absolute temperature.
 
 A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the computation of a pressure
diff --git a/doc/src/compute_temp_cs.rst b/doc/src/compute_temp_cs.rst
index 1f821fc1e3..3c9503cf4f 100644
--- a/doc/src/compute_temp_cs.rst
+++ b/doc/src/compute_temp_cs.rst
@@ -57,11 +57,11 @@ The temperature is calculated by the formula
 
 .. math::
 
-   \text{KE} = \frac{\text{dim}}{2} N k T,
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
 
 where KE is the total kinetic energy of the group of atoms (sum of
 :math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
-:math:`N` is the number of atoms in the group, :math:`k` is the Boltzmann
+:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann
 constant, and :math:`T` is the absolute temperature.  Note that
 the velocity of each core or shell atom used in the KE calculation is
 the velocity of the center-of-mass (COM) of the core/shell pair the
diff --git a/doc/src/compute_temp_deform.rst b/doc/src/compute_temp_deform.rst
index 70e2f56fc5..b2d6b68b17 100644
--- a/doc/src/compute_temp_deform.rst
+++ b/doc/src/compute_temp_deform.rst
@@ -65,12 +65,13 @@ temperature is calculated by the formula
 
 .. math::
 
-  \text{KE} = \frac{\text{dim}}{2} N k T,
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
 
 where KE is the total kinetic energy of the group of atoms (sum of
-:math:`\frac12 m v^2`, dim = 2 or 3 is the dimensionality of the simulation,
-:math:`N` is the number of atoms in the group, :math:`k` is the Boltzmann
-constant, and :math:`T` is the temperature.  Note that :math:`v` in the kinetic energy formula is the atom's velocity.
+:math:`\frac12 m v^2`, dim = 2 or 3 is the dimensionality of the
+simulation, :math:`N` is the number of atoms in the group, :math:`k_B`
+is the Boltzmann constant, and :math:`T` is the temperature.  Note that
+:math:`v` in the kinetic energy formula is the atom's velocity.
 
 A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the computation of a pressure
diff --git a/doc/src/compute_temp_eff.rst b/doc/src/compute_temp_eff.rst
index 08b72be29a..c76581fa68 100644
--- a/doc/src/compute_temp_eff.rst
+++ b/doc/src/compute_temp_eff.rst
@@ -34,7 +34,7 @@ The temperature is calculated by the formula
 
 .. math::
 
-   \text{KE} = \frac{\text{dim}}{2} N k T,
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
 
 where KE is the total kinetic energy of the group of atoms (sum of
 :math:`\frac12 m v^2` for nuclei and sum of
@@ -42,7 +42,7 @@ where KE is the total kinetic energy of the group of atoms (sum of
 includes the radial electron velocity contributions), dim = 2 or 3 is the
 dimensionality of the simulation, :math:`N` is the number of atoms (only total
 number of nuclei in the eFF (see the :doc:`pair_eff <pair_style>`
-command) in the group, :math:`k` is the Boltzmann constant, and :math:`T` is
+command) in the group, :math:`k_B` is the Boltzmann constant, and :math:`T` is
 the absolute temperature.  This expression is summed over all nuclear and
 electronic degrees of freedom, essentially by setting the kinetic contribution
 to the heat capacity to :math:`\frac32 k` (where only nuclei contribute). This
diff --git a/doc/src/compute_temp_partial.rst b/doc/src/compute_temp_partial.rst
index 4db34ba4a9..0512311d8f 100644
--- a/doc/src/compute_temp_partial.rst
+++ b/doc/src/compute_temp_partial.rst
@@ -34,11 +34,11 @@ The temperature is calculated by the formula
 
 .. math::
 
-  \text{KE} = \frac{\text{dim}}{2} N k T,
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
 
 where KE is the total kinetic energy of the group of atoms (sum of
 :math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
-:math:`N` is the number of atoms in the group, :math:`k` is the Boltzmann
+:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann
 constant, and :math:`T` = temperature.  The calculation of KE excludes the
 :math:`x`, :math:`y`, or :math:`z` dimensions if *xflag*, *yflag*, or *zflag*
 is 0.  The dim parameter is adjusted to give the correct number of
diff --git a/doc/src/compute_temp_ramp.rst b/doc/src/compute_temp_ramp.rst
index db35bd09fa..13799874ab 100644
--- a/doc/src/compute_temp_ramp.rst
+++ b/doc/src/compute_temp_ramp.rst
@@ -48,17 +48,17 @@ dimension for each atom, the temperature is calculated by the formula
 
 .. math::
 
-  \text{KE} = \frac{\text{dim}}{2} N k T,
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
 
 where KE is the total kinetic energy of the group of atoms (sum of
 :math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
-:math:`N` is the number of atoms in the group, :math:`k` is the Boltzmann
+:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann
 constant, and :math:`T` is the absolute temperature.
 
 The *units* keyword determines the meaning of the distance units used
 for coordinates (*clo*, *chi*) and velocities (*vlo*, *vhi*).  A *box* value
 selects standard distance units as defined by the :doc:`units <units>`
-command (e.g., :math:`\mathrm{\mathring A}` for units = real or metal).  A
+command (e.g., :math:`\mathrm{\mathring{A}}` for units = real or metal).  A
 *lattice* value means the distance units are in lattice spacings (i.e.,
 velocity in lattice spacings per unit time).  The :doc:`lattice <lattice>`
 command must have been previously used to define the lattice spacing.
diff --git a/doc/src/compute_temp_region.rst b/doc/src/compute_temp_region.rst
index 1d52ac51a4..c8a3075771 100644
--- a/doc/src/compute_temp_region.rst
+++ b/doc/src/compute_temp_region.rst
@@ -42,11 +42,11 @@ The temperature is calculated by the formula
 
 .. math::
 
-  \text{KE} = \frac{\text{dim}}{2} N k T,
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
 
 where KE = is the total kinetic energy of the group of atoms (sum of
 :math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
-:math:`N` is the  number of atoms in both the group and region, :math:`k` is
+:math:`N` is the  number of atoms in both the group and region, :math:`k_B` is
 the Boltzmann constant, and :math:`T` temperature.
 
 A kinetic energy tensor, stored as a six-element vector, is also
diff --git a/doc/src/compute_temp_rotate.rst b/doc/src/compute_temp_rotate.rst
index 0d9551e17b..e760a49b00 100644
--- a/doc/src/compute_temp_rotate.rst
+++ b/doc/src/compute_temp_rotate.rst
@@ -36,11 +36,11 @@ each atom, the temperature is calculated by the formula
 
 .. math::
 
-  \text{KE} = \frac{\text{dim}}{2} N k T,
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
 
 where KE is the total kinetic energy of the group of atoms (sum of
 :math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
-:math:`N` is the number of atoms in the group, :math:`k` is the Boltzmann
+:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann
 constant, and :math:`T` is the absolute temperature.
 
 A kinetic energy tensor, stored as a six-element vector, is also calculated by
diff --git a/doc/src/compute_viscosity_cos.rst b/doc/src/compute_viscosity_cos.rst
index 0c335d4608..a3adf3d78b 100644
--- a/doc/src/compute_viscosity_cos.rst
+++ b/doc/src/compute_viscosity_cos.rst
@@ -79,11 +79,11 @@ subtracted for each atom, the temperature is calculated by the formula
 
 .. math::
 
-  \text{KE} = \frac{\text{dim}}{2} N k T,
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
 
 where KE is the total kinetic energy of the group of atoms (sum of
 :math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
-:math:`N` is the number of atoms in the group, :math:`k` is the Boltzmann
+:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann
 constant, and :math:`T` is the absolute temperature.
 
 A kinetic energy tensor, stored as a six-element vector, is also
diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst
index 760f41e186..e748f17ae7 100644
--- a/doc/src/fix_gcmc.rst
+++ b/doc/src/fix_gcmc.rst
@@ -259,9 +259,9 @@ pressure of the fictitious gas reservoir by:
 .. math::
 
    \mu^{id}  = & k T \ln{\rho \Lambda^3} \\
-             = & k T \ln{\frac{\phi P \Lambda^3}{k T}}
+             = & k T \ln{\frac{\phi P \Lambda^3}{k_B T}}
 
-where *k* is Boltzman's constant, *T* is the user-specified
+where :math:`k_B` is the Boltzmann constant, *T* is the user-specified
 temperature, :math:`\rho` is the number density, *P* is the pressure,
 and :math:`\phi` is the fugacity coefficient.  The constant
 :math:`\Lambda` is required for dimensional consistency.  For all unit
@@ -269,7 +269,7 @@ styles except *lj* it is defined as the thermal de Broglie wavelength
 
 .. math::
 
-   \Lambda = \sqrt{ \frac{h^2}{2 \pi m k T}}
+   \Lambda = \sqrt{ \frac{h^2}{2 \pi m k_B T}}
 
 where *h* is Planck's constant, and *m* is the mass of the exchanged atom
 or molecule.  For unit style *lj*, :math:`\Lambda` is simply set to
diff --git a/doc/src/fix_nh.rst b/doc/src/fix_nh.rst
index cb9e6ba61e..5e8f313323 100644
--- a/doc/src/fix_nh.rst
+++ b/doc/src/fix_nh.rst
@@ -208,9 +208,9 @@ The relaxation rate of the barostat is set by its inertia :math:`W`:
 
 .. math::
 
-   W = (N + 1) k T_{\rm target} P_{\rm damp}^2
+   W = (N + 1) k_B T_{\rm target} P_{\rm damp}^2
 
-where :math:`N` is the number of atoms, :math:`k` is the Boltzmann constant,
+where :math:`N` is the number of atoms, :math:`k_B` is the Boltzmann constant,
 and :math:`T_{\rm target}` is the target temperature of the barostat :ref:`(Martyna) <nh-Martyna>`.
 If a thermostat is defined, :math:`T_{\rm target}` is the target temperature
 of the thermostat. If a thermostat is not defined, :math:`T_{\rm target}`
diff --git a/doc/src/fix_widom.rst b/doc/src/fix_widom.rst
index 34b9ae44f6..7c431a2c36 100644
--- a/doc/src/fix_widom.rst
+++ b/doc/src/fix_widom.rst
@@ -100,9 +100,9 @@ The excess chemical potential mu_ex is defined as:
 
 .. math::
 
-   \mu_{ex} = -kT \ln(<\exp(-(U_{N+1}-U_{N})/{kT})>)
+   \mu_{ex} = -kT \ln(<\exp(-(U_{N+1}-U_{N})/{k_B T})>)
 
-where *k* is Boltzman's constant, *T* is the user-specified temperature,
+where :math:`k_B` is the Boltzmann constant, *T* is the user-specified temperature,
 U_N and U_{N+1} is the potential energy of the system with N and N+1
 particles.
 
diff --git a/doc/src/pair_dpd_ext.rst b/doc/src/pair_dpd_ext.rst
index 88395f1c73..54d1e4bca3 100644
--- a/doc/src/pair_dpd_ext.rst
+++ b/doc/src/pair_dpd_ext.rst
@@ -80,8 +80,8 @@ the corresponding cutoff, :math:`w_{\alpha} ( r ) = ( 1 - r / \bar{r}_c
 )^{s_{\alpha}}`, :math:`\alpha \equiv ( \parallel, \perp )`, are weight
 functions with coefficients :math:`s_\alpha` that vary between 0 and 1,
 :math:`\bar{r}_c` is the corresponding cutoff, :math:`\mathbf{I}` is the
-unit matrix, :math:`\sigma_{\alpha} = \sqrt{2 k T \gamma_{\alpha}}`,
-where :math:`k` is the Boltzmann constant and :math:`T` is the
+unit matrix, :math:`\sigma_{\alpha} = \sqrt{2 k_B T \gamma_{\alpha}}`,
+where :math:`k_B` is the Boltzmann constant and :math:`T` is the
 temperature in the pair\_style command.
 
 For the style *dpd/ext/tstat*, the force on atom I due to atom J is
@@ -121,7 +121,7 @@ as in the examples above:
 
 The last coefficient is optional. If not specified, the global DPD
 cutoff is used. Note that :math:`\sigma`'s are set equal to
-:math:`\sqrt{2 k T \gamma}`, where :math:`T` is the temperature set by
+:math:`\sqrt{2 k_B T \gamma}`, where :math:`T` is the temperature set by
 the :doc:`pair_style <pair_style>` command so it does not need to be
 specified.
 

From c135eb0a5f6184219487cc63aa7ebd0932a54f27 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 23 Aug 2022 00:05:17 -0400
Subject: [PATCH 320/443] fix spelling

---
 doc/src/compute_reduce_chunk.rst            | 6 ++++--
 doc/src/dump.rst                            | 2 +-
 doc/src/fix.rst                             | 2 +-
 doc/utils/sphinx-config/false_positives.txt | 3 ++-
 4 files changed, 8 insertions(+), 5 deletions(-)

diff --git a/doc/src/compute_reduce_chunk.rst b/doc/src/compute_reduce_chunk.rst
index d7e7f5cf08..c988af276f 100644
--- a/doc/src/compute_reduce_chunk.rst
+++ b/doc/src/compute_reduce_chunk.rst
@@ -83,8 +83,10 @@ asterisk means all indices from n to :math:`N` (inclusive).  A middle asterisk
 means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual columns of the array
-had been listed one by one.  For example, the folowing two compute reduce/chunk
-commands are equivalent, since the :doc:`compute property/chunk <compute_property_chunk>` command creates a per-atom array with 3 columns:
+had been listed one by one.  For example, the following two compute reduce/chunk
+commands are equivalent, since the
+:doc:`compute property/chunk <compute_property_chunk>` command creates a per-atom
+array with 3 columns:
 
 .. code-block:: LAMMPS
 
diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index 0bef244e0c..bd57ef0353 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -286,7 +286,7 @@ For an orthogonal simulation box this information is formatted as:
 where xlo,xhi are the maximum extents of the simulation box in the
 :math:`x`-dimension, and similarly for :math:`y` and :math:`z`.  The
 "xx yy zz" terms are six characters that encode the style of boundary for each
-of the sisx simulation box boundaries (xlo,xhi; ylo,yhi; and zlo,zhi).  Each of
+of the six simulation box boundaries (xlo,xhi; ylo,yhi; and zlo,zhi).  Each of
 the six characters is either p (periodic), f (fixed), s (shrink wrap),
 or m (shrink wrapped with a minimum value).  See the
 :doc:`boundary <boundary>` command for details.
diff --git a/doc/src/fix.rst b/doc/src/fix.rst
index b9896a0e0c..db08e64b14 100644
--- a/doc/src/fix.rst
+++ b/doc/src/fix.rst
@@ -318,7 +318,7 @@ accelerated styles exist.
 * :doc:`plumed <fix_plumed>` - wrapper on PLUMED free energy library
 * :doc:`poems <fix_poems>` - constrain clusters of atoms to move as coupled rigid bodies
 * :doc:`polarize/bem/gmres <fix_polarize>` - compute induced charges at the interface between impermeable media with different dielectric constants with generalized minimum residual (GMRES)
-* :doc:`polarize/bem/icc <fix_polarize>` - compute induced charges at the interface between impermeable media with different dielectric constants with the sucessive over-relaxation algorithm
+* :doc:`polarize/bem/icc <fix_polarize>` - compute induced charges at the interface between impermeable media with different dielectric constants with the successive over-relaxation algorithm
 * :doc:`polarize/functional <fix_polarize>` - compute induced charges at the interface between impermeable media with different dielectric constants with the energy variational approach
 * :doc:`pour <fix_pour>` - pour new atoms/molecules into a granular simulation domain
 * :doc:`precession/spin <fix_precession_spin>` - apply a precession torque to each magnetic spin
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index a324f41941..8b3689c367 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -257,6 +257,7 @@ Bfrac
 bgq
 Bh
 Bialke
+biaxial
 bicrystal
 Biersack
 bigbig
@@ -304,7 +305,6 @@ Bogaerts
 Bogusz
 Bohrs
 boltz
-Boltzman
 BondAngle
 BondBond
 bondchk
@@ -3645,6 +3645,7 @@ Vandenbrande
 Vanduyfhuys
 varargs
 varavg
+variational
 Varshalovich
 Varshney
 vashishta

From 5d04e88e288f7bc0a6a6774405997015f6483b56 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Mon, 22 Aug 2022 23:29:24 -0500
Subject: [PATCH 321/443] Changed a couple of "dof" to "DOF" as per Axel's
 preference

---
 doc/src/compute_modify.rst       |  6 +++---
 doc/src/compute_temp_asphere.rst | 12 ++++++------
 doc/src/compute_temp_body.rst    |  8 +++++---
 doc/src/compute_temp_chunk.rst   | 10 +++++-----
 doc/src/compute_temp_sphere.rst  |  8 ++++----
 5 files changed, 23 insertions(+), 21 deletions(-)

diff --git a/doc/src/compute_modify.rst b/doc/src/compute_modify.rst
index 32456b2745..947a610b88 100644
--- a/doc/src/compute_modify.rst
+++ b/doc/src/compute_modify.rst
@@ -20,7 +20,7 @@ Syntax
          N = # of extra degrees of freedom to subtract
        *extra* syntax is identical to *extra/dof*, will be disabled at some point
        *dynamic/dof* value = *yes* or *no*
-         yes/no = do or do not re-compute the number of degrees of freedom (dof) contributing to the temperature
+         yes/no = do or do not re-compute the number of degrees of freedom (DOF) contributing to the temperature
        *dynamic* syntax is identical to *dynamic/dof*, will be disabled at some point
 
 Examples
@@ -50,9 +50,9 @@ degrees-of-freedom.  See the :doc:`compute temp/asphere <compute_temp_asphere>`
 
 The *dynamic/dof* or *dynamic* keyword determines whether the number
 of atoms :math:`N` in the compute group and their associated degrees of
-freedom (dof) are re-computed each time a temperature is computed.  Only
+freedom (DOF) are re-computed each time a temperature is computed.  Only
 compute styles that calculate a temperature use this option.  By
-default, :math:`N` and their dof are assumed to be constant.  If you are
+default, :math:`N` and their DOF are assumed to be constant.  If you are
 adding atoms or molecules to the system (see the :doc:`fix pour <fix_pour>`,
 :doc:`fix deposit <fix_deposit>`, and :doc:`fix gcmc <fix_gcmc>` commands) or
 expect atoms or molecules to be lost (e.g., due to exiting the simulation box
diff --git a/doc/src/compute_temp_asphere.rst b/doc/src/compute_temp_asphere.rst
index 46ad18678b..cef8d573c1 100644
--- a/doc/src/compute_temp_asphere.rst
+++ b/doc/src/compute_temp_asphere.rst
@@ -49,21 +49,21 @@ rotational).
 
 .. note::
 
-   This choice for degrees of freedom (dof) assumes that all
+   This choice for degrees of freedom (DOF) assumes that all
    finite-size aspherical or spherical particles in your model will
-   freely rotate, sampling all their rotational dof.  It is possible to
+   freely rotate, sampling all their rotational DOF.  It is possible to
    use a combination of interaction potentials and fixes that induce no
    torque or otherwise constrain some of all of your particles so that
-   this is not the case.  Then there are fewer dof and you should use the
-   :doc:`compute_modify extra <compute_modify>` command to adjust the dof
+   this is not the case.  Then there are fewer DOF and you should use the
+   :doc:`compute_modify extra <compute_modify>` command to adjust the DOF
    accordingly.
 
 For example, an aspherical particle with all three of its shape
 parameters the same is a sphere.  If it does not rotate, then it
-should have 3 dof instead of 6 in 3d (or two instead of three in 2d).
+should have 3 DOF instead of 6 in 3d (or two instead of three in 2d).
 A uniaxial aspherical particle has two of its three shape parameters the
 same.  If it does not rotate around the axis perpendicular to its
-circular cross section, then it should have 5 dof instead of 6 in 3d.
+circular cross section, then it should have 5 DOF instead of 6 in 3d.
 The latter is the case for uniaxial ellipsoids in a :doc:`GayBerne model <pair_gayberne>` since there is no induced torque around the
 optical axis.  It will also be the case for biaxial ellipsoids when
 exactly two of the semiaxes have the same length and the corresponding
diff --git a/doc/src/compute_temp_body.rst b/doc/src/compute_temp_body.rst
index 473eda0e14..42497e34cb 100644
--- a/doc/src/compute_temp_body.rst
+++ b/doc/src/compute_temp_body.rst
@@ -48,12 +48,14 @@ rotational).
 
 .. note::
 
-   This choice for degrees of freedom (dof) assumes that all body
+   This choice for degrees of freedom (DOF) assumes that all body
    particles in your model will freely rotate, sampling all their
-   rotational dof.  It is possible to use a combination of interaction
+   rotational DOF.  It is possible to use a combination of interaction
    potentials and fixes that induce no torque or otherwise constrain some
    of all of your particles so that this is not the case.  Then there are
-   less dof and you should use the :doc:`compute_modify extra <compute_modify>` command to adjust the dof accordingly.
+   less DOF and you should use the
+   :doc:`compute_modify extra <compute_modify>` command to adjust the DOF
+   accordingly.
 
 The translational kinetic energy is computed the same as is described
 by the :doc:`compute temp <compute_temp>` command.  The rotational
diff --git a/doc/src/compute_temp_chunk.rst b/doc/src/compute_temp_chunk.rst
index f17dcbe774..22c89a3062 100644
--- a/doc/src/compute_temp_chunk.rst
+++ b/doc/src/compute_temp_chunk.rst
@@ -69,10 +69,10 @@ The temperature is calculated by the formula
 
 .. math::
 
-  \text{KE} = \frac{\text{dof}}{2} k T,
+  \text{KE} = \frac{\text{DOF}}{2} k T,
 
 where KE is the total kinetic energy of all atoms assigned to chunks
-(sum of :math:`\frac12 m v^2`), dof is the the total number of degrees of
+(sum of :math:`\frac12 m v^2`), DOF is the the total number of degrees of
 freedom for those atoms, :math:`k` is Boltzmann constant, and :math:`T` is the
 absolute temperature.
 
@@ -107,14 +107,14 @@ formula
 
 .. math::
 
-  \text{KE} = \frac{\text{dof}}{2} k T,
+  \text{KE} = \frac{\text{DOF}}{2} k T,
 
 where KE is the total kinetic energy of the chunk of atoms (sum of
-:math:`\frac12 m v^2`), dof is the total number of degrees of freedom for all
+:math:`\frac12 m v^2`), DOF is the total number of degrees of freedom for all
 atoms in the chunk, :math:`k` is the Boltzmann constant, and :math:`T` is the
 absolute temperature.
 
-The number of degrees of freedom (dof) in this case is calculated as
+The number of degrees of freedom (DOF) in this case is calculated as
 :math:`N\times`\ *adof* + *cdof*, where :math:`N` is the number
 of atoms in the chunk, *adof* is the number of degrees of freedom
 per atom, and *cdof* is the number of degrees of freedom per
diff --git a/doc/src/compute_temp_sphere.rst b/doc/src/compute_temp_sphere.rst
index d5b0bf97f3..3f41837013 100644
--- a/doc/src/compute_temp_sphere.rst
+++ b/doc/src/compute_temp_sphere.rst
@@ -49,13 +49,13 @@ each has three degrees of freedom (two translational, one rotational).
 
 .. note::
 
-   This choice for degrees of freedom (dof) assumes that all
+   This choice for degrees of freedom (DOF) assumes that all
    finite-size spherical particles in your model will freely rotate,
-   sampling all their rotational dof.  It is possible to use a
+   sampling all their rotational DOF.  It is possible to use a
    combination of interaction potentials and fixes that induce no torque
    or otherwise constrain some of all of your particles so that this is
-   not the case.  Then there are less dof and you should use the
-   :doc:`compute_modify extra <compute_modify>` command to adjust the dof
+   not the case.  Then there are less DOF and you should use the
+   :doc:`compute_modify extra <compute_modify>` command to adjust the DOF
    accordingly.
 
 The translational kinetic energy is computed the same as is described

From 007f7fbbfb0be8cefcb85126ffdb28ea6500e4e4 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Mon, 22 Aug 2022 23:46:49 -0500
Subject: [PATCH 322/443] Fixed kT vs k_B T in a couple of places and
 associated description

---
 doc/src/compute_fep.rst          | 16 ++++++++--------
 doc/src/compute_fep_ta.rst       |  4 ++--
 doc/src/compute_temp_chunk.rst   |  8 ++++----
 doc/src/compute_temp_profile.rst |  8 ++++----
 4 files changed, 18 insertions(+), 18 deletions(-)

diff --git a/doc/src/compute_fep.rst b/doc/src/compute_fep.rst
index b87f369137..e2de8d405b 100644
--- a/doc/src/compute_fep.rst
+++ b/doc/src/compute_fep.rst
@@ -92,9 +92,9 @@ stepwise alchemical transformations during a simulation run:
 
 .. math::
 
-   \Delta_0^1 A = \sum_{i=0}^{n-1} \Delta_{\lambda_i}^{\lambda_{i+1}} A = - kT
+   \Delta_0^1 A = \sum_{i=0}^{n-1} \Delta_{\lambda_i}^{\lambda_{i+1}} A = - k_B T
    \sum_{i=0}^{n-1} \ln \left< \exp \left( - \frac{U(\lambda_{i+1}) -
-   U(\lambda_i)}{kT} \right) \right>_{\lambda_i}
+   U(\lambda_i)}{k_B T} \right) \right>_{\lambda_i}
 
 This compute is suitable for the finite-difference thermodynamic
 integration (FDTI) method :ref:`(Mezei) <Mezei>`, which is based on an
@@ -131,9 +131,9 @@ both the forward and reverse routes:
 
 .. math::
 
-   \left< \frac{1}{1 + \exp\left[\left(U_1 - U_0 - \Delta_0^1A \right) /kT
+   \left< \frac{1}{1 + \exp\left[\left(U_1 - U_0 - \Delta_0^1A \right) /k_B T
    \right]} \right>_0 = \left< \frac{1}{1 + \exp\left[\left(U_0 - U_1 +
-   \Delta_0^1A \right) /kT \right]} \right>_1
+   \Delta_0^1A \right) /k_B T \right]} \right>_1
 
 The value of the free energy difference is determined by numerical
 root finding to establish the equality.
@@ -276,8 +276,8 @@ trajectories during which the volume fluctuates or changes :ref:`(Allen and Tild
 
 .. math::
 
-   \Delta_0^1 A = - kT \sum_{i=0}^{n-1} \ln \frac{\left< V \exp \left( -
-   \frac{U(\lambda_{i+1}) - U(\lambda_i)}{kT} \right)
+   \Delta_0^1 A = - k_B T \sum_{i=0}^{n-1} \ln \frac{\left< V \exp \left( -
+   \frac{U(\lambda_{i+1}) - U(\lambda_i)}{k_B T} \right)
    \right>_{\lambda_i}}{\left< V \right>_{\lambda_i}}
 
 ----------
@@ -287,8 +287,8 @@ Output info
 
 This compute calculates a global vector of length 3 which contains the
 energy difference ( :math:`U_1-U_0` ) as c_ID[1], the
-Boltzmann factor :math:`\exp(-(U_1-U_0)/kT)`, or
-:math:`V \exp(-(U_1-U_0)/kT)`, as c_ID[2] and the
+Boltzmann factor :math:`\exp(-(U_1-U_0)/k_B T)`, or
+:math:`V \exp(-(U_1-U_0)/k_B T)`, as c_ID[2] and the
 volume of the simulation box :math:`V` as c_ID[3]. :math:`U_1` is the
 pair potential energy obtained with the perturbed parameters and
 :math:`U_0` is the pair potential energy obtained with the
diff --git a/doc/src/compute_fep_ta.rst b/doc/src/compute_fep_ta.rst
index 504ed6aa23..1fe89194ca 100644
--- a/doc/src/compute_fep_ta.rst
+++ b/doc/src/compute_fep_ta.rst
@@ -42,7 +42,7 @@ in a single simulation:
 .. math::
 
    \gamma = \lim_{\Delta \mathcal{A} \to 0} \left( \frac{\Delta A_{0 \to 1 }}{\Delta \mathcal{A}}\right)_{N,V,T}
-   = - \frac{kT}{\Delta \mathcal{A}} \ln \left\langle \exp\left(\frac{-(U_1 - U_0)}{kT}\right) \right\rangle_0
+   = - \frac{k_B T}{\Delta \mathcal{A}} \ln \left\langle \exp\left(\frac{-(U_1 - U_0)}{k_B T}\right) \right\rangle_0
 
 During the perturbation, both axes of *plane* are scaled by multiplying
 :math:`\sqrt{\mathrm{scale\_factor}}`, while the other axis divided by
@@ -62,7 +62,7 @@ Output info
 
 This compute calculates a global vector of length 3 which contains the
 energy difference :math:`(U_1-U_0)` as c_ID[1], the Boltzmann factor
-:math:`\exp\bigl(-(U_1-U_0)/kT\bigr)`, as c_ID[2] and the change in the *plane*
+:math:`\exp\bigl(-(U_1-U_0)/k_B T\bigr)`, as c_ID[2] and the change in the *plane*
 area :math:`\Delta \mathcal{A}` as c_ID[3]. :math:`U_1` is the potential
 energy of the perturbed state and :math:`U_0` is the potential energy of
 the reference state.  The energies include kspace terms if these are
diff --git a/doc/src/compute_temp_chunk.rst b/doc/src/compute_temp_chunk.rst
index 22c89a3062..f3d1a83351 100644
--- a/doc/src/compute_temp_chunk.rst
+++ b/doc/src/compute_temp_chunk.rst
@@ -69,11 +69,11 @@ The temperature is calculated by the formula
 
 .. math::
 
-  \text{KE} = \frac{\text{DOF}}{2} k T,
+  \text{KE} = \frac{\text{DOF}}{2} k_B T,
 
 where KE is the total kinetic energy of all atoms assigned to chunks
 (sum of :math:`\frac12 m v^2`), DOF is the the total number of degrees of
-freedom for those atoms, :math:`k` is Boltzmann constant, and :math:`T` is the
+freedom for those atoms, :math:`k_B` is Boltzmann constant, and :math:`T` is the
 absolute temperature.
 
 The DOF is calculated as :math:`N\times`\ *adof*
@@ -107,11 +107,11 @@ formula
 
 .. math::
 
-  \text{KE} = \frac{\text{DOF}}{2} k T,
+  \text{KE} = \frac{\text{DOF}}{2} k_B T,
 
 where KE is the total kinetic energy of the chunk of atoms (sum of
 :math:`\frac12 m v^2`), DOF is the total number of degrees of freedom for all
-atoms in the chunk, :math:`k` is the Boltzmann constant, and :math:`T` is the
+atoms in the chunk, :math:`k_B` is the Boltzmann constant, and :math:`T` is the
 absolute temperature.
 
 The number of degrees of freedom (DOF) in this case is calculated as
diff --git a/doc/src/compute_temp_profile.rst b/doc/src/compute_temp_profile.rst
index f429216218..9076a6cb14 100644
--- a/doc/src/compute_temp_profile.rst
+++ b/doc/src/compute_temp_profile.rst
@@ -81,15 +81,15 @@ each atom, the temperature is calculated by the formula
 .. math::
 
   \text{KE} = \left( \frac{\text{dim}}{N} - N_s N_x N_y N_z
-                        - \text{extra} \right) \frac{k T}{2},
+                        - \text{extra} \right) \frac{k_B T}{2},
 
 where KE is the total kinetic energy of the group of atoms (sum of
 :math:`\frac12 m v^2`; dim = 2 or 3 is the dimensionality of the simulation;
 :math:`N_s =` 0, 1, 2, or 3 for streaming velocity subtracted in 0, 1, 2, or 3
 dimensions, respectively; *extra* is the number of  extra degrees of freedom;
-*N* is the number of atoms in the group; *k* is the Boltzmann constant, and
-*T* is the absolute temperature.  The :math:`N_s N_x N_y N_z` term is the
-number of degrees of freedom subtracted to adjust for the removal of the
+*N* is the number of atoms in the group; :math:`k_B` is the Boltzmann constant,
+and :math:`T` is the absolute temperature.  The :math:`N_s N_x N_y N_z` term is
+the number of degrees of freedom subtracted to adjust for the removal of the
 center-of-mass velocity in each direction of the *Nx\*Ny\*Nz* bins, as
 discussed in the :ref:`(Evans) <Evans1>` paper.  The extra term defaults to
 :math:`\text{dim} - N_s` and accounts for overall conservation of

From 54c928dbce8178d29b168f47471fb35d8ac59378 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 23 Aug 2022 00:51:36 -0400
Subject: [PATCH 323/443] improve typesetting, record version change, a few
 more k_B changes

---
 doc/src/fix_ave_chunk.rst    | 39 ++++++++++++++++++++++--------------
 doc/src/fix_eos_table_rx.rst |  4 ++--
 2 files changed, 26 insertions(+), 17 deletions(-)

diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst
index cda706a217..4944650238 100644
--- a/doc/src/fix_ave_chunk.rst
+++ b/doc/src/fix_ave_chunk.rst
@@ -71,23 +71,26 @@ Examples
    fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running
    fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running
 
-**NOTE:**
+.. versionchanged: 31 May 2016
 
-If you are trying to replace a deprecated fix ave/spatial command
-with the newer, more flexible fix ave/chunk and :doc:`compute chunk/atom <compute_chunk_atom>` commands, you simply need to split
-the fix ave/spatial arguments across the two new commands.  For
-example, this command:
+.. note::
 
-.. code-block:: LAMMPS
+   If you are trying to replace a deprecated fix ave/spatial command
+   with the newer, more flexible fix ave/chunk and :doc:`compute
+   chunk/atom <compute_chunk_atom>` commands, you simply need to split
+   the fix ave/spatial arguments across the two new commands.  For
+   example, this command:
 
-   fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile
+   .. code-block:: LAMMPS
 
-could be replaced by:
+      fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile
 
-.. code-block:: LAMMPS
+   could be replaced by:
 
-   compute cc1 flow chunk/atom bin/1d y 0.0 1.0
-   fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile
+   .. code-block:: LAMMPS
+
+      compute cc1 flow chunk/atom bin/1d y 0.0 1.0
+      fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile
 
 Description
 """""""""""
@@ -236,10 +239,16 @@ bins, the volume is the bin volume.  Otherwise it is the volume of the
 entire simulation box.
 
 The *temp* value means the temperature is computed for each chunk, by
-the formula KE = DOF/2 k T, where KE = total kinetic energy of the
-chunk of atoms (sum of 1/2 m v\^2), DOF = the total number of degrees
-of freedom for all atoms in the chunk, k = Boltzmann constant, and T =
-temperature.
+the formula
+
+.. math::
+
+   \text{KE} = \frac{\text{DOF}}{2} k_B T,
+
+where KE = total kinetic energy of the chunk of atoms (sum of
+:math:`\frac{1}{2} m v^2`), DOF = the total number of degrees of freedom
+for all atoms in the chunk, :math:`k_B` = Boltzmann constant, and
+:math:`T` = temperature.
 
 The DOF is calculated as N\*adof + cdof, where N = number of atoms in
 the chunk, adof = degrees of freedom per atom, and cdof = degrees of
diff --git a/doc/src/fix_eos_table_rx.rst b/doc/src/fix_eos_table_rx.rst
index 2e91b7dd88..52ffa3494f 100644
--- a/doc/src/fix_eos_table_rx.rst
+++ b/doc/src/fix_eos_table_rx.rst
@@ -45,13 +45,13 @@ computed according to the following relation:
 
 .. math::
 
-   U_{i} = \displaystyle\sum_{j=1}^{m} c_{i,j}(u_{j} + \Delta H_{f,j}) + \frac{3k_{b}T}{2} + Nk_{b}T \\
+   U_{i} = \displaystyle\sum_{j=1}^{m} c_{i,j}(u_{j} + \Delta H_{f,j}) + \frac{3k_{B}T}{2} + Nk_{B}T \\
 
 where *m* is the number of species, :math:`c_{i,j}` is the
 concentration of species *j* in particle *i*, :math:`u_j` is the
 internal energy of species j, :math:`\Delta H_{f,j} is the heat of
 formation of species *j*, N is the number of molecules represented
-by the coarse-grained particle, :math:`k_b` is the Boltzmann constant,
+by the coarse-grained particle, :math:`k_B` is the Boltzmann constant,
 and *T* is the temperature of the system.  Additionally, it is
 possible to modify the concentration-dependent particle internal
 energy relation by adding an energy correction, temperature-dependent

From 0b22ad518951010fe306beb71702cd6c7156b47f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 23 Aug 2022 01:04:49 -0400
Subject: [PATCH 324/443] correctly use versionchanged directive

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

diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst
index 4944650238..8165083a83 100644
--- a/doc/src/fix_ave_chunk.rst
+++ b/doc/src/fix_ave_chunk.rst
@@ -71,10 +71,11 @@ Examples
    fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running
    fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running
 
-.. versionchanged: 31 May 2016
 
 .. note::
 
+   .. versionchanged:: 31May2016
+
    If you are trying to replace a deprecated fix ave/spatial command
    with the newer, more flexible fix ave/chunk and :doc:`compute
    chunk/atom <compute_chunk_atom>` commands, you simply need to split

From 60e5ce0dc22f3674ff29330a0ea55a2a5bab898b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 23 Aug 2022 05:26:07 -0400
Subject: [PATCH 325/443] refer to temperature more consistently with :math:`T`
 instead of *T*

---
 doc/src/compute_pressure.rst      | 29 +++++++++++++++--------------
 doc/src/fix_eos_table_rx.rst      |  2 +-
 doc/src/fix_gcmc.rst              |  4 ++--
 doc/src/fix_langevin.rst          |  4 ++--
 doc/src/fix_nphug.rst             | 29 ++++++++++++++++-------------
 doc/src/fix_nve_dotc_langevin.rst |  4 ++--
 doc/src/fix_viscous.rst           | 12 ++++++------
 doc/src/fix_widom.rst             |  6 +++---
 doc/src/pair_ufm.rst              |  2 +-
 9 files changed, 48 insertions(+), 44 deletions(-)

diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst
index 9b086abbee..c1a9e3d2ec 100644
--- a/doc/src/compute_pressure.rst
+++ b/doc/src/compute_pressure.rst
@@ -41,20 +41,21 @@ The pressure is computed by the formula
    P = \frac{N k_B T}{V} + \frac{1}{V d}\sum_{i=1}^{N'} \vec r_i \cdot \vec f_i
 
 where *N* is the number of atoms in the system (see discussion of DOF
-below), :math:`k_B` is the Boltzmann constant, *T* is the temperature, *d*
-is the dimensionality of the system (2 for 2d, 3 for 3d), and *V* is the
-system volume (or area in 2d).  The second term is the virial, equal to
-:math:`-dU/dV`, computed for all pairwise as well as 2-body, 3-body, 4-body,
-many-body, and long-range interactions, where :math:`\vec r_i` and
-:math:`\vec f_i` are the position and force vector of atom *i*, and the
-dot indicates the dot product (scalar product).  This is computed in parallel
-for each sub-domain and then summed over all parallel processes. Thus
-:math:`N'` necessarily includes atoms from neighboring sub-domains (so-called
-ghost atoms) and the position and force vectors of ghost atoms are thus
-included in the summation.  Only when running in serial and without
-periodic boundary conditions is :math:`N' = N` the number of atoms in the
-system.  :doc:`Fixes <fix>` that impose constraints (e.g., the :doc:`fix
-shake <fix_shake>` command) may also contribute to the virial term.
+below), :math:`k_B` is the Boltzmann constant, :math:`T` is the
+temperature, *d* is the dimensionality of the system (2 for 2d, 3 for
+3d), and *V* is the system volume (or area in 2d).  The second term is
+the virial, equal to :math:`-dU/dV`, computed for all pairwise as well
+as 2-body, 3-body, 4-body, many-body, and long-range interactions, where
+:math:`\vec r_i` and :math:`\vec f_i` are the position and force vector
+of atom *i*, and the dot indicates the dot product (scalar product).
+This is computed in parallel for each sub-domain and then summed over
+all parallel processes. Thus :math:`N'` necessarily includes atoms from
+neighboring sub-domains (so-called ghost atoms) and the position and
+force vectors of ghost atoms are thus included in the summation.  Only
+when running in serial and without periodic boundary conditions is
+:math:`N' = N` the number of atoms in the system.  :doc:`Fixes <fix>`
+that impose constraints (e.g., the :doc:`fix shake <fix_shake>` command)
+may also contribute to the virial term.
 
 A symmetric pressure tensor, stored as a 6-element vector, is also
 calculated by this compute.  The six components of the vector are
diff --git a/doc/src/fix_eos_table_rx.rst b/doc/src/fix_eos_table_rx.rst
index 52ffa3494f..c9f134f985 100644
--- a/doc/src/fix_eos_table_rx.rst
+++ b/doc/src/fix_eos_table_rx.rst
@@ -52,7 +52,7 @@ concentration of species *j* in particle *i*, :math:`u_j` is the
 internal energy of species j, :math:`\Delta H_{f,j} is the heat of
 formation of species *j*, N is the number of molecules represented
 by the coarse-grained particle, :math:`k_B` is the Boltzmann constant,
-and *T* is the temperature of the system.  Additionally, it is
+and :math:`T` is the temperature of the system.  Additionally, it is
 possible to modify the concentration-dependent particle internal
 energy relation by adding an energy correction, temperature-dependent
 correction, and/or a molecule-dependent correction.  An energy
diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst
index e748f17ae7..62b858a0af 100644
--- a/doc/src/fix_gcmc.rst
+++ b/doc/src/fix_gcmc.rst
@@ -261,7 +261,7 @@ pressure of the fictitious gas reservoir by:
    \mu^{id}  = & k T \ln{\rho \Lambda^3} \\
              = & k T \ln{\frac{\phi P \Lambda^3}{k_B T}}
 
-where :math:`k_B` is the Boltzmann constant, *T* is the user-specified
+where :math:`k_B` is the Boltzmann constant, :math:`T` is the user-specified
 temperature, :math:`\rho` is the number density, *P* is the pressure,
 and :math:`\phi` is the fugacity coefficient.  The constant
 :math:`\Lambda` is required for dimensional consistency.  For all unit
@@ -320,7 +320,7 @@ this will ensure roughly the same behavior whether or not the
 *full_energy* option is used.
 
 Inserted atoms and molecules are assigned random velocities based on
-the specified temperature *T*. Because the relative velocity of all
+the specified temperature :math:`T`. Because the relative velocity of all
 atoms in the molecule is zero, this may result in inserted molecules
 that are systematically too cold. In addition, the intramolecular
 potential energy of the inserted molecule may cause the kinetic energy
diff --git a/doc/src/fix_langevin.rst b/doc/src/fix_langevin.rst
index 5979155799..50c1489d7c 100644
--- a/doc/src/fix_langevin.rst
+++ b/doc/src/fix_langevin.rst
@@ -81,11 +81,11 @@ the particle's velocity.  The proportionality constant for each atom is
 computed as :math:`\frac{m}{\mathrm{damp}}`, where *m* is the mass of the
 particle and damp is the damping factor specified by the user.
 
-:math:`F_r` is a force due to solvent atoms at a temperature *T*
+:math:`F_r` is a force due to solvent atoms at a temperature :math:`T`
 randomly bumping into the particle.  As derived from the
 fluctuation/dissipation theorem, its magnitude as shown above is
 proportional to :math:`\sqrt{\frac{k_B T m}{dt~\mathrm{damp}}}`, where
-:math:`k_B` is the Boltzmann constant, *T* is the desired temperature,
+:math:`k_B` is the Boltzmann constant, :math:`T` is the desired temperature,
 *m* is the mass of the particle, *dt* is the timestep size, and damp is
 the damping factor.  Random numbers are used to randomize the direction
 and magnitude of this force as described in :ref:`(Dunweg) <Dunweg1>`,
diff --git a/doc/src/fix_nphug.rst b/doc/src/fix_nphug.rst
index b45cfe964f..1cedfa909a 100644
--- a/doc/src/fix_nphug.rst
+++ b/doc/src/fix_nphug.rst
@@ -88,20 +88,23 @@ target temperature Tt obtained from the following equation:
 
    T_t - T = \frac{\left(\frac{1}{2}\left(P + P_0\right)\left(V_0 - V\right) + E_0 - E\right)}{N_{dof} k_B } = \Delta
 
-where *T* and :math:`T_t` are the instantaneous and target temperatures,
-*P* and :math:`P_0` are the instantaneous and reference pressures or axial stresses,
-depending on whether hydrostatic or uniaxial compression is being
-performed, *V* and :math:`V_0` are the instantaneous and reference volumes,
-*E* and :math:`E_0` are the instantaneous and reference internal energy (potential
-plus kinetic), :math:`N_{dof}` is the number of degrees of freedom used in the
-definition of temperature, and :math:`k_B` is the Boltzmann constant. :math:`\Delta` is the
-negative deviation of the instantaneous temperature from the target temperature.
-When the system reaches a stable equilibrium, the value of :math:`\Delta` should
-fluctuate about zero.
+where :math:`T` and :math:`T_t` are the instantaneous and target
+temperatures, *P* and :math:`P_0` are the instantaneous and reference
+pressures or axial stresses, depending on whether hydrostatic or
+uniaxial compression is being performed, *V* and :math:`V_0` are the
+instantaneous and reference volumes, *E* and :math:`E_0` are the
+instantaneous and reference internal energy (potential plus kinetic),
+:math:`N_{dof}` is the number of degrees of freedom used in the
+definition of temperature, and :math:`k_B` is the Boltzmann
+constant. :math:`\Delta` is the negative deviation of the instantaneous
+temperature from the target temperature.  When the system reaches a
+stable equilibrium, the value of :math:`\Delta` should fluctuate about
+zero.
 
-The values of :math:`E_0`, :math:`V_0`, and :math:`P_0` are the instantaneous values at the start of
-the simulation. These can be overridden using the fix_modify keywords *e0*,
-*v0*, and *p0* described below.
+The values of :math:`E_0`, :math:`V_0`, and :math:`P_0` are the
+instantaneous values at the start of the simulation. These can be
+overridden using the fix_modify keywords *e0*, *v0*, and *p0* described
+below.
 
 ----------
 
diff --git a/doc/src/fix_nve_dotc_langevin.rst b/doc/src/fix_nve_dotc_langevin.rst
index c2835aaccd..e47e8f4a2a 100644
--- a/doc/src/fix_nve_dotc_langevin.rst
+++ b/doc/src/fix_nve_dotc_langevin.rst
@@ -73,11 +73,11 @@ the particle's velocity.  The proportionality constant for each atom is
 computed as :math:`\frac{m}{\mathrm{damp}}`, where *m* is the mass of
 the particle and damp is the damping factor specified by the user.
 
-:math:`F_r` is a force due to solvent atoms at a temperature *T*
+:math:`F_r` is a force due to solvent atoms at a temperature :math:`T`
 randomly bumping into the particle.  As derived from the
 fluctuation/dissipation theorem, its magnitude as shown above is
 proportional to :math:`\sqrt{\frac{k_B T m}{dt~\mathrm{damp}}}`, where
-:math:`k_B` is the Boltzmann constant, *T* is the desired temperature,
+:math:`k_B` is the Boltzmann constant, :math:`T` is the desired temperature,
 *m* is the mass of the particle, *dt* is the timestep size, and damp is
 the damping factor.  Random numbers are used to randomize the direction
 and magnitude of this force as described in :ref:`(Dunweg) <Dunweg5>`,
diff --git a/doc/src/fix_viscous.rst b/doc/src/fix_viscous.rst
index 45c31e10cf..6c48cb5f12 100644
--- a/doc/src/fix_viscous.rst
+++ b/doc/src/fix_viscous.rst
@@ -57,12 +57,12 @@ multiple times to adjust :math:`\gamma` for several atom types.
    self-consistent.
 
 In a Brownian dynamics context, :math:`\gamma = \frac{k_B T}{D}`, where
-:math:`k_B =` Boltzmann's constant, *T* = temperature, and *D* = particle
-diffusion coefficient.  *D* can be written as :math:`\frac{k_B T}{3 \pi
-\eta d}`, where :math:`\eta =` dynamic viscosity of the frictional fluid
-and d = diameter of particle.  This means :math:`\gamma = 3 \pi \eta d`,
-and thus is proportional to the viscosity of the fluid and the particle
-diameter.
+:math:`k_B =` Boltzmann's constant, :math:`T` = temperature, and *D* =
+particle diffusion coefficient.  *D* can be written as :math:`\frac{k_B
+T}{3 \pi \eta d}`, where :math:`\eta =` dynamic viscosity of the
+frictional fluid and d = diameter of particle.  This means :math:`\gamma
+= 3 \pi \eta d`, and thus is proportional to the viscosity of the fluid
+and the particle diameter.
 
 In the current implementation, rather than have the user specify a
 viscosity, :math:`\gamma` is specified directly in force/velocity units.
diff --git a/doc/src/fix_widom.rst b/doc/src/fix_widom.rst
index 7c431a2c36..5be93100b3 100644
--- a/doc/src/fix_widom.rst
+++ b/doc/src/fix_widom.rst
@@ -102,9 +102,9 @@ The excess chemical potential mu_ex is defined as:
 
    \mu_{ex} = -kT \ln(<\exp(-(U_{N+1}-U_{N})/{k_B T})>)
 
-where :math:`k_B` is the Boltzmann constant, *T* is the user-specified temperature,
-U_N and U_{N+1} is the potential energy of the system with N and N+1
-particles.
+where :math:`k_B` is the Boltzmann constant, :math:`T` is the
+user-specified temperature, :math:`U_N` and :math:`U_{N+1}` is the
+potential energy of the system with :math:`N` and :math:`N+1` particles.
 
 The *full_energy* option means that the fix calculates the total
 potential energy of the entire simulated system, instead of just the
diff --git a/doc/src/pair_ufm.rst b/doc/src/pair_ufm.rst
index 22438d559b..5de0b91ee7 100644
--- a/doc/src/pair_ufm.rst
+++ b/doc/src/pair_ufm.rst
@@ -43,7 +43,7 @@ Style *ufm* computes pairwise interactions using the Uhlenbeck-Ford model (UFM)
 
 where :math:`r_c` is the cutoff, :math:`\sigma` is a distance-scale and
 :math:`\epsilon` is an energy-scale, i.e., a product of Boltzmann constant
-:math:`k_B`, temperature *T* and the Uhlenbeck-Ford p-parameter which
+:math:`k_B`, temperature :math:`T` and the Uhlenbeck-Ford p-parameter which
 is responsible
 to control the softness of the interactions :ref:`(Paula Leite2017) <PL1>`.
 This model is useful as a reference system for fluid-phase free-energy calculations :ref:`(Paula Leite2016) <PL2>`.

From 47930a3a3c09788685a414a8e8e776f8821c8e21 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 23 Aug 2022 05:43:35 -0400
Subject: [PATCH 326/443] enable native windows and macos unittest github
 actions also for pull requests

---
 .github/workflows/compile-msvc.yml   | 4 +++-
 .github/workflows/unittest-macos.yml | 4 +++-
 2 files changed, 6 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml
index 7747be7b46..216f465568 100644
--- a/.github/workflows/compile-msvc.yml
+++ b/.github/workflows/compile-msvc.yml
@@ -3,7 +3,9 @@ name: "Native Windows Compilation and Unit Tests"
 
 on:
   push:
-    branches: [develop]
+    branches: [ develop ]
+  pull_request:
+    branches: [ $default-branch ]
 
   workflow_dispatch:
 
diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml
index e6e5ccfdc8..4c7f1316c4 100644
--- a/.github/workflows/unittest-macos.yml
+++ b/.github/workflows/unittest-macos.yml
@@ -3,7 +3,9 @@ name: "Unittest for MacOS"
 
 on:
   push:
-    branches: [develop]
+    branches: [ develop ]
+  pull_request:
+    branches: [ $default-branch ]
 
   workflow_dispatch:
 

From f5870fdd7dd499f94afecc3437bb9f9288369aa0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 23 Aug 2022 09:41:56 -0400
Subject: [PATCH 327/443] fix syntax error

---
 tools/vim/lammps.vim | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/vim/lammps.vim b/tools/vim/lammps.vim
index d8fc58a2fc..008ae1ee3f 100644
--- a/tools/vim/lammps.vim
+++ b/tools/vim/lammps.vim
@@ -62,4 +62,4 @@ if !exists("did_lammps_syntax_inits")
 endif
 
 let b:current_syntax = "lammps"
-vim: set expandtab
+" vim: set expandtab

From 8e0071ecc46f9c7769fd5a4a60440cf4cb64d347 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 23 Aug 2022 09:43:03 -0400
Subject: [PATCH 328/443] update

---
 .github/CODEOWNERS | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS
index 5e06c14411..4e8803fc5a 100644
--- a/.github/CODEOWNERS
+++ b/.github/CODEOWNERS
@@ -134,6 +134,7 @@ tools/coding_standard/* @rbberger
 tools/valgrind/*      @akohlmey
 tools/swig/*          @akohlmey
 tools/offline/*       @rbberger
+tools/vim/*           @hammondkd
 
 # tests
 unittest/*            @akohlmey @rbberger

From 50591fae8270564c4d13687249b6f23c9a4933e5 Mon Sep 17 00:00:00 2001
From: HhhhZhou <henanzhou2589@gmail.com>
Date: Tue, 23 Aug 2022 10:52:41 -0500
Subject: [PATCH 329/443] Added simple cubic

Added simple cubic as the reference structure
---
 doc/src/pair_meam.rst          | 1 +
 src/MEAM/meam.h                | 3 ++-
 src/MEAM/meam_funcs.cpp        | 3 +++
 src/MEAM/meam_setup_done.cpp   | 2 ++
 src/MEAM/meam_setup_global.cpp | 1 +
 5 files changed, 9 insertions(+), 1 deletion(-)

diff --git a/doc/src/pair_meam.rst b/doc/src/pair_meam.rst
index eac8449b21..e7f8e7b9b6 100644
--- a/doc/src/pair_meam.rst
+++ b/doc/src/pair_meam.rst
@@ -238,6 +238,7 @@ The recognized keywords for the parameter file are as follows:
                    lin = linear structure (180 degree angle)
                    zig = zigzag structure with a uniform angle
                    tri = H2O-like structure that has an angle
+				   sc = simple cubic
    nn2(I,J)    = turn on second-nearest neighbor MEAM formulation for
                  I-J pair (see for example :ref:`(Lee) <Lee>`).
                    0 = second-nearest neighbor formulation off
diff --git a/src/MEAM/meam.h b/src/MEAM/meam.h
index 8a2f43e354..5e22fda07e 100644
--- a/src/MEAM/meam.h
+++ b/src/MEAM/meam.h
@@ -22,7 +22,7 @@
 namespace LAMMPS_NS {
 class Memory;
 
-typedef enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, TRI } lattice_t;
+typedef enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, TRI, SC } lattice_t;
 
 class MEAM {
  public:
@@ -263,6 +263,7 @@ class MEAM {
     else if (str == "lin") lat = LIN;
     else if (str == "zig") lat = ZIG;
     else if (str == "tri") lat = TRI;
+    else if (str == "sc") lat = SC;
     else {
       if (single)
         return false;
diff --git a/src/MEAM/meam_funcs.cpp b/src/MEAM/meam_funcs.cpp
index d7fb514591..a5818b0822 100644
--- a/src/MEAM/meam_funcs.cpp
+++ b/src/MEAM/meam_funcs.cpp
@@ -208,6 +208,7 @@ MEAM::get_shpfcn(const lattice_t latt, const double sthe, const double cthe, dou
     case BCC:
     case B1:
     case B2:
+    case SC:
       s[0] = 0.0;
       s[1] = 0.0;
       s[2] = 0.0;
@@ -267,6 +268,7 @@ MEAM::get_Zij(const lattice_t latt)
     case DIM:
       return 1;
     case B1:
+	case SC:
       return 6;
     case C11:
       return 10;
@@ -320,6 +322,7 @@ MEAM::get_Zij2(const lattice_t latt, const double cmin, const double cmax,
     break;
 
   case B1:
+  case SC:
     Zij2 = 12;
     a = sqrt(2.0);
     numscr = 2;
diff --git a/src/MEAM/meam_setup_done.cpp b/src/MEAM/meam_setup_done.cpp
index 1d7598d2c0..36b8c2e292 100644
--- a/src/MEAM/meam_setup_done.cpp
+++ b/src/MEAM/meam_setup_done.cpp
@@ -615,6 +615,7 @@ void MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av
     case LIN:
     case ZIG:
     case TRI:
+    case SC:
       //     all neighbors are of the opposite type
       *t11av = t12;
       *t21av = t22;
@@ -698,6 +699,7 @@ void MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, dou
       *rho02 = 8.0 * rhoa01;
       break;
     case B1:
+    case SC:
       *rho01 = 6.0 * rhoa02;
       *rho02 = 6.0 * rhoa01;
       break;
diff --git a/src/MEAM/meam_setup_global.cpp b/src/MEAM/meam_setup_global.cpp
index a474e579c2..28dcd73ce4 100644
--- a/src/MEAM/meam_setup_global.cpp
+++ b/src/MEAM/meam_setup_global.cpp
@@ -76,6 +76,7 @@ MEAM::meam_setup_global(int nelt, lattice_t* lat, int* ielement, double* /*atwt*
       case LIN:
       case ZIG:
       case TRI:
+      case SC:
         this->re_meam[i][i] = tmplat[i];
         break;
       case DIA:

From 6a3726425db1c51f7b2f5c730b6aca636033bab4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 23 Aug 2022 14:20:45 -0400
Subject: [PATCH 330/443] update MEAM to state of latest PR #3412

---
 doc/src/pair_meam.rst                         |  1 +
 src/KOKKOS/meam_funcs_kokkos.h                |  6 ----
 src/MEAM/meam.h                               |  4 +--
 src/MEAM/meam_funcs.cpp                       |  6 ----
 src/MEAM/meam_setup_done.cpp                  | 32 -------------------
 src/MEAM/meam_setup_global.cpp                |  2 --
 .../pair_lj_cut_coul_long_dielectric_omp.cpp  |  1 -
 7 files changed, 2 insertions(+), 50 deletions(-)

diff --git a/doc/src/pair_meam.rst b/doc/src/pair_meam.rst
index eac8449b21..987ff3a671 100644
--- a/doc/src/pair_meam.rst
+++ b/doc/src/pair_meam.rst
@@ -238,6 +238,7 @@ The recognized keywords for the parameter file are as follows:
                    lin = linear structure (180 degree angle)
                    zig = zigzag structure with a uniform angle
                    tri = H2O-like structure that has an angle
+                   sc  = simple cubic
    nn2(I,J)    = turn on second-nearest neighbor MEAM formulation for
                  I-J pair (see for example :ref:`(Lee) <Lee>`).
                    0 = second-nearest neighbor formulation off
diff --git a/src/KOKKOS/meam_funcs_kokkos.h b/src/KOKKOS/meam_funcs_kokkos.h
index 0b95f4850a..1c1a098a02 100644
--- a/src/KOKKOS/meam_funcs_kokkos.h
+++ b/src/KOKKOS/meam_funcs_kokkos.h
@@ -229,11 +229,6 @@ void MEAMKokkos<DeviceType>::get_shpfcn(const lattice_t latt, const double sthe,
       s[1] = 0.0;
       s[2] = 32.0 / 9.0;
       break;
-    case BQZ:
-      s[0] = 0.21;
-      s[1] = 2.27;
-      s[2] = 0.567-0.21*0.6;
-      break;
     case DIM:
       s[0] = 1.0;
       s[1] = 2.0 / 3.0;
@@ -274,7 +269,6 @@ int MEAMKokkos<DeviceType>::get_Zij(const lattice_t latt) const
       return 12;
     case DIA:
     case DIA3:
-    case BQZ: // Si part has diamond structure
     case CH4: // C part has diamond structure
       return 4;
     case DIM:
diff --git a/src/MEAM/meam.h b/src/MEAM/meam.h
index e7b5ace396..5e22fda07e 100644
--- a/src/MEAM/meam.h
+++ b/src/MEAM/meam.h
@@ -22,7 +22,7 @@
 namespace LAMMPS_NS {
 class Memory;
 
-typedef enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, TRI, SIO2, BQZ, SC } lattice_t;
+typedef enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, TRI, SC } lattice_t;
 
 class MEAM {
  public:
@@ -276,8 +276,6 @@ class MEAM {
       else if (str == "lin") lat =LIN;
       else if (str == "zig") lat = ZIG;
       else if (str == "tri") lat = TRI;
-      else if (str == "sio2") lat = SIO2;
-      else if (str == "bqz") lat = BQZ;
       else return false;
     }
     return true;
diff --git a/src/MEAM/meam_funcs.cpp b/src/MEAM/meam_funcs.cpp
index 9533834e57..1493adc28d 100644
--- a/src/MEAM/meam_funcs.cpp
+++ b/src/MEAM/meam_funcs.cpp
@@ -225,11 +225,6 @@ MEAM::get_shpfcn(const lattice_t latt, const double sthe, const double cthe, dou
       s[1] = 0.0;
       s[2] = 32.0 / 9.0;
       break;
-    case BQZ:
-      s[0] = 0.21;
-      s[1] = 2.27;
-      s[2] = 0.567-0.21*0.6;
-      break;
     case DIM:
       s[0] = 1.0;
       s[1] = 2.0 / 3.0;
@@ -269,7 +264,6 @@ MEAM::get_Zij(const lattice_t latt)
       return 12;
     case DIA:
     case DIA3:
-    case BQZ: // Si part has diamond structure
     case CH4: // C part has diamond structure
       return 4;
     case DIM:
diff --git a/src/MEAM/meam_setup_done.cpp b/src/MEAM/meam_setup_done.cpp
index e2853c3715..8ddf270ca8 100644
--- a/src/MEAM/meam_setup_done.cpp
+++ b/src/MEAM/meam_setup_done.cpp
@@ -485,8 +485,6 @@ double MEAM::phi_meam(double r, int a, int b)
     phi_m = (5 * Eu - F1 - 4*F2)/4;
 
 
-  } else if (this->lattce_meam[a][b] == SIO2 || this->lattce_meam[a][b] == BQZ) {
-    phi_m = (3 * Eu - F1 - 2*F2)/4;
   } else if (this->lattce_meam[a][b] == ZIG){
       if (a==b){
         phi_m = (2 * Eu - F1 - F2) / Z12;
@@ -618,8 +616,6 @@ void MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av
     case LIN:
     case ZIG:
     case TRI:
-    case BQZ:
-    case SIO2:
     case SC:
       //     all neighbors are of the opposite type
       *t11av = t12;
@@ -771,34 +767,6 @@ void MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, dou
       *rho21 = s[1] * rhoa22 * rhoa22;
       *rho31 = s[2] * rhoa32 * rhoa32;
       break;
-    case SIO2:
-      *rho01 = 4.0 * rhoa02; //in assumption that 'a' represent carbon
-      *rho02 = rhoa01;  //in assumption that 'b' represent hydrogen
-
-      get_shpfcn(BQZ, 0, 0, s); //O
-      *rho12 = s[0] * rhoa11 * rhoa11;
-      *rho22 = s[1] * rhoa21 * rhoa21;
-      *rho32 = s[2] * rhoa31 * rhoa31;
-
-      get_shpfcn(DIA, 0, 0, s); //Si
-      *rho11 = s[0] * rhoa12 * rhoa12;
-      *rho21 = s[1] * rhoa22 * rhoa22;
-      *rho31 = s[2] * rhoa32 * rhoa32;
-      break;
-    case BQZ:
-      *rho01 = rhoa02*Zij; //in assumption that 'a' represent silicon
-      *rho02 = 2.0 * rhoa01;    //in assumption that 'b' represent Oxygen
-
-      get_shpfcn(BQZ, 0, 0, s); //O
-      *rho12 = s[0] * rhoa11 * rhoa11;
-      *rho22 = s[1] * rhoa21 * rhoa21;
-      *rho32 = s[2] * rhoa31 * rhoa31;
-
-      get_shpfcn(DIA, 0, 0, s); //Si
-      *rho11 = s[0] * rhoa12 * rhoa12;
-      *rho21 = s[1] * rhoa22 * rhoa22;
-      *rho31 = s[2] * rhoa32 * rhoa32;
-      break;
     case LIN:
       *rho01 = rhoa02*Zij;
       *rho02 = rhoa01*Zij;
diff --git a/src/MEAM/meam_setup_global.cpp b/src/MEAM/meam_setup_global.cpp
index 3467053f2d..28dcd73ce4 100644
--- a/src/MEAM/meam_setup_global.cpp
+++ b/src/MEAM/meam_setup_global.cpp
@@ -76,8 +76,6 @@ MEAM::meam_setup_global(int nelt, lattice_t* lat, int* ielement, double* /*atwt*
       case LIN:
       case ZIG:
       case TRI:
-      case SIO2:
-      case BQZ:
       case SC:
         this->re_meam[i][i] = tmplat[i];
         break;
diff --git a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
index 24f5dc6925..b85bdb0c3e 100644
--- a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
@@ -116,7 +116,6 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
   const double *_noalias const curvature = atom->curvature;
   const double *_noalias const area = atom->area;
   const int *_noalias const type = atom->type;
-  const int nlocal = atom->nlocal;
   const double *_noalias const special_coul = force->special_coul;
   const double *_noalias const special_lj = force->special_lj;
   const double qqrd2e = force->qqrd2e;

From 54d617b257f86d0a733011f910563e5dcc98f4f2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 23 Aug 2022 14:21:00 -0400
Subject: [PATCH 331/443] silence compiler warnings

---
 src/DIELECTRIC/pair_coul_cut_dielectric.cpp          | 4 +---
 src/DIELECTRIC/pair_coul_long_dielectric.cpp         | 3 +--
 src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp   | 4 +---
 src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp | 4 +---
 src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp  | 4 +---
 src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp   | 4 +---
 src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp | 7 ++-----
 7 files changed, 8 insertions(+), 22 deletions(-)

diff --git a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
index 82341b6fac..ecdf2536ea 100644
--- a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
@@ -54,7 +54,7 @@ void PairCoulCutDielectric::compute(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double rsq, r2inv, rinv, forcecoul, factor_coul, efield_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
@@ -75,9 +75,7 @@ void PairCoulCutDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
index 091f7de401..01682568c3 100644
--- a/src/DIELECTRIC/pair_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
@@ -55,7 +55,7 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum, itable, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double fraction, table;
   double r, rsq, r2inv, forcecoul, factor_coul;
   double grij, expm2, prefactor, t, erfc, prefactorE, efield_i;
@@ -78,7 +78,6 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double qqrd2e = force->qqrd2e;
 
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
index 243bf5b2e9..9c3c41d61b 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
@@ -56,7 +56,7 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double rsq, rinv, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
@@ -79,10 +79,8 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
index 53de610b9a..49dbe919aa 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
@@ -56,7 +56,7 @@ void PairLJCutCoulDebyeDielectric::compute(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
   double r, rinv, screening;
   int *ilist, *jlist, *numneigh, **firstneigh;
@@ -80,10 +80,8 @@ void PairLJCutCoulDebyeDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
index c233d9982a..7fb081b76e 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
@@ -61,7 +61,7 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
 {
   int i, ii, j, jj, inum, jnum, itype, jtype, itable;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double fraction, table;
   double r, rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
   double grij, expm2, prefactor, t, erfc, prefactorE, efield_i, epot_i;
@@ -86,10 +86,8 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
index 6fbd8c400c..4f7a86cddf 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
@@ -63,7 +63,7 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
 {
   int i, ii, j, jj, inum, jnum, itype, jtype, itable;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double fraction, table;
   double r, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
   double egamma, fgamma, prefactor, prefactorE, efield_i;
@@ -106,10 +106,8 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
diff --git a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
index 0ceacb206d..46ade40db0 100644
--- a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
@@ -97,21 +97,19 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag)
   double *curvature = avec->curvature;
   double *area = avec->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   int i, j, itype, jtype, itable;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz;
   int order1 = ewald_order & (1 << 1), order6 = ewald_order & (1 << 6);
   int *ineigh, *ineighn, *jneigh, *jneighn, ni;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double fraction, table;
   double *cut_ljsqi, *lj1i, *lj2i, *lj3i, *lj4i, *offseti;
   double grij, expm2, prefactor, t, erfc, prefactorE, efield_i, epot_i;
-  double r, rsq, r2inv, force_coul, force_lj, factor_coul, factor_lj;
+  double r, rsq, r2inv, force_coul, force_lj, factor_coul;
   double g2 = g_ewald_6 * g_ewald_6, g6 = g2 * g2 * g2, g8 = g6 * g2;
   double xi[3];
 
@@ -150,7 +148,6 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag)
     for (; jneigh < jneighn; ++jneigh) {    // loop over neighbors
       j = *jneigh;
       ni = sbmask(j);
-      factor_lj = special_lj[sbmask(j)];
       factor_coul = special_coul[sbmask(j)];
       j &= NEIGHMASK;
 

From 4edf29103ea4f453ac2f1fc604816291a16dfbcd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 23 Aug 2022 14:27:03 -0400
Subject: [PATCH 332/443] whitespace

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

diff --git a/src/MEAM/meam_setup_done.cpp b/src/MEAM/meam_setup_done.cpp
index 8ddf270ca8..dd9cc39ea2 100644
--- a/src/MEAM/meam_setup_done.cpp
+++ b/src/MEAM/meam_setup_done.cpp
@@ -485,8 +485,8 @@ double MEAM::phi_meam(double r, int a, int b)
     phi_m = (5 * Eu - F1 - 4*F2)/4;
 
 
-  } else if (this->lattce_meam[a][b] == ZIG){
-      if (a==b){
+  } else if (this->lattce_meam[a][b] == ZIG) {
+      if (a==b) {
         phi_m = (2 * Eu - F1 - F2) / Z12;
       } else{
         Z1 = get_Zij(this->lattce_meam[a][b]);

From 50f7b9882197a68b6aebe198cafb84930ee8a8c5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 23 Aug 2022 14:30:22 -0400
Subject: [PATCH 333/443] one more revert for KOKKOS

---
 src/KOKKOS/meam_funcs_kokkos.h | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/KOKKOS/meam_funcs_kokkos.h b/src/KOKKOS/meam_funcs_kokkos.h
index 1c1a098a02..6cb4a1014e 100644
--- a/src/KOKKOS/meam_funcs_kokkos.h
+++ b/src/KOKKOS/meam_funcs_kokkos.h
@@ -269,7 +269,6 @@ int MEAMKokkos<DeviceType>::get_Zij(const lattice_t latt) const
       return 12;
     case DIA:
     case DIA3:
-    case CH4: // C part has diamond structure
       return 4;
     case DIM:
       return 1;
@@ -282,6 +281,8 @@ int MEAMKokkos<DeviceType>::get_Zij(const lattice_t latt) const
       return 12;
     case B2:
       return 8;
+    case CH4: // DYNAMO currently implemented this way while it needs two Z values, 4 and 1
+      return 4;
     case LIN:
     case ZIG:
     case TRI:

From 59837dd44bf8b716d10fb154beaa96909146cf3a Mon Sep 17 00:00:00 2001
From: Jiancheng Chen <2742581175@qq.com>
Date: Thu, 25 Aug 2022 11:09:21 +0800
Subject: [PATCH 334/443] improve error messages in run and variable.cpp

---
 src/run.cpp      | 26 +++++++++++++-------------
 src/variable.cpp | 47 +++++++++++++++++++++++++----------------------
 2 files changed, 38 insertions(+), 35 deletions(-)

diff --git a/src/run.cpp b/src/run.cpp
index a026580c83..3a9a4dc32e 100644
--- a/src/run.cpp
+++ b/src/run.cpp
@@ -36,7 +36,7 @@ Run::Run(LAMMPS *lmp) : Command(lmp) {}
 
 void Run::command(int narg, char **arg)
 {
-  if (narg < 1) error->all(FLERR,"Illegal run command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "run", error);
 
   if (domain->box_exist == 0)
     error->all(FLERR,"Run command before simulation box is defined");
@@ -62,25 +62,25 @@ void Run::command(int narg, char **arg)
   int iarg = 1;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"upto") == 0) {
-      if (iarg+1 > narg) error->all(FLERR,"Illegal run command");
+      if (iarg+1 > narg) utils::missing_cmd_args(FLERR, "run upto", error);
       uptoflag = 1;
       iarg += 1;
     } else if (strcmp(arg[iarg],"start") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "run start", error);
       startflag = 1;
       start = utils::bnumeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"stop") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "run stop", error);
       stopflag = 1;
       stop = utils::bnumeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"pre") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "run pre", error);
       preflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"post") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "run post", error);
       postflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
@@ -89,15 +89,15 @@ void Run::command(int narg, char **arg)
       // set ncommands = 0 if single command and it is "NULL"
 
     } else if (strcmp(arg[iarg],"every") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal run command");
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "run every", error);
       nevery = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nevery <= 0) error->all(FLERR,"Illegal run command");
+      if (nevery <= 0) error->all(FLERR, "Invalid run every argument: {}", nevery);
       first = iarg+2;
       last = narg-1;
       ncommands = last-first + 1;
       if (ncommands == 1 && strcmp(arg[first],"NULL") == 0) ncommands = 0;
       iarg = narg;
-    } else error->all(FLERR,"Illegal run command");
+    } else error->all(FLERR,"Unknown run keyword: {}", arg[iarg]);
   }
 
   // set nsteps as integer, using upto value if specified
@@ -105,12 +105,12 @@ void Run::command(int narg, char **arg)
   int nsteps;
   if (!uptoflag) {
     if (nsteps_input < 0 || nsteps_input > MAXSMALLINT)
-      error->all(FLERR,"Invalid run command N value");
+      error->all(FLERR,"Invalid run command N value: {}", nsteps_input);
     nsteps = static_cast<int> (nsteps_input);
   } else {
     bigint delta = nsteps_input - update->ntimestep;
     if (delta < 0 || delta > MAXSMALLINT)
-      error->all(FLERR,"Invalid run command upto value");
+      error->all(FLERR,"Invalid run command upto value: {}", delta);
     nsteps = static_cast<int> (delta);
   }
 
@@ -118,13 +118,13 @@ void Run::command(int narg, char **arg)
 
   if (startflag) {
     if (start < 0)
-      error->all(FLERR,"Invalid run command start/stop value");
+      error->all(FLERR,"Invalid run command start value: {}", start);
     if (start > update->ntimestep)
       error->all(FLERR,"Run command start value is after start of run");
   }
   if (stopflag) {
     if (stop < 0)
-      error->all(FLERR,"Invalid run command start/stop value");
+      error->all(FLERR,"Invalid run command stop value: {}", stop);
     if (stop < update->ntimestep + nsteps)
       error->all(FLERR,"Run command stop value is before end of run");
   }
diff --git a/src/variable.cpp b/src/variable.cpp
index a564847b68..d6eec9eeb3 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -162,7 +162,7 @@ Variable::~Variable()
 
 void Variable::set(int narg, char **arg)
 {
-  if (narg < 2) error->all(FLERR,"Illegal variable command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "variable", error);
 
   int replaceflag = 0;
 
@@ -170,7 +170,7 @@ void Variable::set(int narg, char **arg)
   // doesn't matter if variable no longer exists
 
   if (strcmp(arg[1],"delete") == 0) {
-    if (narg != 2) error->all(FLERR,"Illegal variable command");
+    if (narg != 2) error->all(FLERR,"Illegal variable command: expected 2 argument but found {}", narg);
     if (find(arg[0]) >= 0) remove(find(arg[0]));
     return;
 
@@ -178,7 +178,7 @@ void Variable::set(int narg, char **arg)
   // num = listed args, which = 1st value, data = copied args
 
   } else if (strcmp(arg[1],"index") == 0) {
-    if (narg < 3) error->all(FLERR,"Illegal variable command");
+    if (narg < 3) utils::missing_cmd_args(FLERR, "variable index", error);
     if (find(arg[0]) >= 0) return;
     if (nvar == maxvar) grow();
     style[nvar] = INDEX;
@@ -193,6 +193,7 @@ void Variable::set(int narg, char **arg)
   // 2 args + pad: num = N2, which = N1, data = single string
 
   } else if (strcmp(arg[1],"loop") == 0) {
+    if (narg < 3) utils::missing_cmd_args(FLERR, "variable loop", error);
     if (find(arg[0]) >= 0) return;
     if (nvar == maxvar) grow();
     style[nvar] = LOOP;
@@ -200,7 +201,7 @@ void Variable::set(int narg, char **arg)
     if (narg == 3 || (narg == 4 && strcmp(arg[3],"pad") == 0)) {
       nfirst = 1;
       nlast = utils::inumeric(FLERR,arg[2],false,lmp);
-      if (nlast <= 0) error->all(FLERR,"Illegal variable command");
+      if (nlast <= 0) error->all(FLERR, "Invalid variable loop argument: {}", nlast);
       if (narg == 4 && strcmp(arg[3],"pad") == 0) {
         pad[nvar] = fmt::format("{}",nlast).size();
       } else pad[nvar] = 0;
@@ -208,11 +209,11 @@ void Variable::set(int narg, char **arg)
       nfirst = utils::inumeric(FLERR,arg[2],false,lmp);
       nlast = utils::inumeric(FLERR,arg[3],false,lmp);
       if (nfirst > nlast || nlast < 0)
-        error->all(FLERR,"Illegal variable command");
+        error->all(FLERR,"Illegal variable loop command: {} > {}", nfirst,nlast);
       if (narg == 5 && strcmp(arg[4],"pad") == 0) {
         pad[nvar] = fmt::format("{}",nlast).size();
       } else pad[nvar] = 0;
-    } else error->all(FLERR,"Illegal variable command");
+    } else error->all(FLERR,"Illegal variable loop command: too much arguments");
     num[nvar] = nlast;
     which[nvar] = nfirst-1;
     data[nvar] = new char*[1];
@@ -223,7 +224,7 @@ void Variable::set(int narg, char **arg)
   // error check that num = # of worlds in universe
 
   } else if (strcmp(arg[1],"world") == 0) {
-    if (narg < 3) error->all(FLERR,"Illegal variable command");
+    if (narg < 3) utils::missing_cmd_args(FLERR, "variable world", error);
     if (find(arg[0]) >= 0) return;
     if (nvar == maxvar) grow();
     style[nvar] = WORLD;
@@ -244,7 +245,7 @@ void Variable::set(int narg, char **arg)
 
   } else if (strcmp(arg[1],"universe") == 0 || strcmp(arg[1],"uloop") == 0) {
     if (strcmp(arg[1],"universe") == 0) {
-      if (narg < 3) error->all(FLERR,"Illegal variable command");
+      if (narg < 3) utils::missing_cmd_args(FLERR, "variable universe", error);
       if (find(arg[0]) >= 0) return;
       if (nvar == maxvar) grow();
       style[nvar] = UNIVERSE;
@@ -253,8 +254,10 @@ void Variable::set(int narg, char **arg)
       data[nvar] = new char*[num[nvar]];
       copy(num[nvar],&arg[2],data[nvar]);
     } else if (strcmp(arg[1],"uloop") == 0) {
-      if (narg < 3 || narg > 4 || (narg == 4 && strcmp(arg[3],"pad") != 0))
-        error->all(FLERR,"Illegal variable command");
+      if (narg < 3 || narg > 4)
+        error->all(FLERR,"Illegal variable command: expected 3 or 4 arguments but found {}", narg);
+      if (narg == 4 && strcmp(arg[3],"pad") != 0)
+        error->all(FLERR, "Invalid variable uloop argument: {}", arg[3]);
       if (find(arg[0]) >= 0) return;
       if (nvar == maxvar) grow();
       style[nvar] = ULOOP;
@@ -292,7 +295,7 @@ void Variable::set(int narg, char **arg)
   // data = 1 value, string to eval
 
   } else if (strcmp(arg[1],"string") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
 
     int maxcopy = strlen(arg[2]) + 1;
     int maxwork = maxcopy;
@@ -326,7 +329,7 @@ void Variable::set(int narg, char **arg)
   // data = 1 value, string to eval
 
   } else if (strcmp(arg[1],"getenv") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     if (find(arg[0]) >= 0) {
       if (style[find(arg[0])] != GETENV)
         error->all(FLERR,"Cannot redefine variable as a different style");
@@ -346,7 +349,7 @@ void Variable::set(int narg, char **arg)
   // data = 1 value, string to eval
 
   } else if (strcmp(arg[1],"file") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     if (find(arg[0]) >= 0) return;
     if (nvar == maxvar) grow();
     style[nvar] = SCALARFILE;
@@ -364,7 +367,7 @@ void Variable::set(int narg, char **arg)
   // data = nullptr
 
   } else if (strcmp(arg[1],"atomfile") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     if (find(arg[0]) >= 0) return;
     if (nvar == maxvar) grow();
     style[nvar] = ATOMFILE;
@@ -384,7 +387,7 @@ void Variable::set(int narg, char **arg)
   //   3rd is filled on retrieval
 
   } else if (strcmp(arg[1],"format") == 0) {
-    if (narg != 4) error->all(FLERR,"Illegal variable command");
+    if (narg != 4) error->all(FLERR,"Illegal variable command: expected 4 arguments but found {}", narg);
     if (find(arg[0]) >= 0) return;
     if (nvar == maxvar) grow();
     style[nvar] = FORMAT;
@@ -404,7 +407,7 @@ void Variable::set(int narg, char **arg)
   // data = 2 values, 1st is string to eval, 2nd is filled on retrieval
 
   } else if (strcmp(arg[1],"equal") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     int ivar = find(arg[0]);
     if (ivar >= 0) {
       if (style[ivar] != EQUAL)
@@ -430,7 +433,7 @@ void Variable::set(int narg, char **arg)
   // data = 1 value, string to eval
 
   } else if (strcmp(arg[1],"atom") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     int ivar = find(arg[0]);
     if (ivar >= 0) {
       if (style[ivar] != ATOM)
@@ -454,7 +457,7 @@ void Variable::set(int narg, char **arg)
   // data = 1 value, string to eval
 
   } else if (strcmp(arg[1],"vector") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     int ivar = find(arg[0]);
     if (ivar >= 0) {
       if (style[ivar] != VECTOR)
@@ -478,7 +481,7 @@ void Variable::set(int narg, char **arg)
   // data = 2 values, 1st is Python func to invoke, 2nd is filled by invoke
 
   } else if (strcmp(arg[1],"python") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     if (!python->is_enabled())
       error->all(FLERR,"LAMMPS is not built with Python embedded");
     int ivar = find(arg[0]);
@@ -507,7 +510,7 @@ void Variable::set(int narg, char **arg)
   // dvalue = numeric initialization via platform::walltime()
 
   } else if (strcmp(arg[1],"timer") == 0) {
-    if (narg != 2) error->all(FLERR,"Illegal variable command");
+    if (narg != 2) error->all(FLERR,"Illegal variable command: expected 2 arguments but found {}", narg);
     int ivar = find(arg[0]);
     if (ivar >= 0) {
       if (style[ivar] != TIMER)
@@ -531,7 +534,7 @@ void Variable::set(int narg, char **arg)
   // dvalue = numeric initialization from 2nd arg, reset by internal_set()
 
   } else if (strcmp(arg[1],"internal") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     int ivar = find(arg[0]);
     if (ivar >= 0) {
       if (style[ivar] != INTERNAL)
@@ -551,7 +554,7 @@ void Variable::set(int narg, char **arg)
 
   // unrecognized variable style
 
-  } else error->all(FLERR,"Illegal variable command");
+  } else error->all(FLERR,"Unknown variable keyword: {}", arg[1]);
 
   // set name of variable, if not replacing one flagged with replaceflag
   // name must be all alphanumeric chars or underscores

From 60b00bfa8fb12437989e882f1d01d6561fac7084 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Aug 2022 05:48:07 -0400
Subject: [PATCH 335/443] update unit tests for variable command

---
 src/variable.cpp                     |  3 ++-
 unittest/commands/test_variables.cpp | 10 +++++-----
 2 files changed, 7 insertions(+), 6 deletions(-)

diff --git a/src/variable.cpp b/src/variable.cpp
index d6eec9eeb3..4117c41da6 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -170,7 +170,8 @@ void Variable::set(int narg, char **arg)
   // doesn't matter if variable no longer exists
 
   if (strcmp(arg[1],"delete") == 0) {
-    if (narg != 2) error->all(FLERR,"Illegal variable command: expected 2 argument but found {}", narg);
+    if (narg != 2)
+      error->all(FLERR,"Illegal variable delete command: expected 2 arguments but found {}", narg);
     if (find(arg[0]) >= 0) remove(find(arg[0]));
     return;
 
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index cf124eeafd..2b1beddd48 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -197,11 +197,11 @@ TEST_F(VariableTest, CreateDelete)
     ASSERT_EQ(variable->internalstyle(variable->find("ten")), 1);
 
     TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable"););
-    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy index"););
-    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy delete xxx"););
-    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy loop -1"););
-    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy loop 10 1"););
-    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy xxxx"););
+    TEST_FAILURE(".*ERROR: Illegal variable index command.*", command("variable dummy index"););
+    TEST_FAILURE(".*ERROR: Illegal variable delete command: expected 2 arguments but found 3.*", command("variable dummy delete xxx"););
+    TEST_FAILURE(".*ERROR: Invalid variable loop argument: -1.*", command("variable dummy loop -1"););
+    TEST_FAILURE(".*ERROR: Illegal variable loop command.*", command("variable dummy loop 10 1"););
+    TEST_FAILURE(".*ERROR: Unknown variable keyword: xxx.*", command("variable dummy xxxx"););
     TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
                  command("variable two string xxx"););
     TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",

From 04224e2b5316a4d578700f1c50aac1356b465c01 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Aug 2022 07:25:13 -0400
Subject: [PATCH 336/443] use sys.path.insert() instead of sys.path.append() to
 avoid conflicts with other python packages

---
 tools/python/dump2cfg.py    | 2 +-
 tools/python/dump2pdb.py    | 2 +-
 tools/python/dump2xyz.py    | 2 +-
 tools/python/dumpsort.py    | 2 +-
 tools/python/log2txt.py     | 2 +-
 tools/python/logplot.py     | 2 +-
 tools/python/neb_combine.py | 2 +-
 tools/python/neb_final.py   | 2 +-
 8 files changed, 8 insertions(+), 8 deletions(-)

diff --git a/tools/python/dump2cfg.py b/tools/python/dump2cfg.py
index e113d9e635..8966f6a046 100755
--- a/tools/python/dump2cfg.py
+++ b/tools/python/dump2cfg.py
@@ -11,7 +11,7 @@
 
 import sys,os
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from dump import dump
 from cfg import cfg
 
diff --git a/tools/python/dump2pdb.py b/tools/python/dump2pdb.py
index c97e09c0a6..ff228ae93b 100755
--- a/tools/python/dump2pdb.py
+++ b/tools/python/dump2pdb.py
@@ -13,7 +13,7 @@
 
 import sys,os
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from dump import dump
 from pdbfile import pdbfile
 
diff --git a/tools/python/dump2xyz.py b/tools/python/dump2xyz.py
index b24bc603b9..bf9f1a617f 100755
--- a/tools/python/dump2xyz.py
+++ b/tools/python/dump2xyz.py
@@ -11,7 +11,7 @@
 
 import sys,os
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from dump import dump
 from xyz import xyz
 
diff --git a/tools/python/dumpsort.py b/tools/python/dumpsort.py
index 97e3af14f1..205d4de13a 100755
--- a/tools/python/dumpsort.py
+++ b/tools/python/dumpsort.py
@@ -10,7 +10,7 @@
 
 import sys,os
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from dump import dump
 
 if len(sys.argv) != 4:
diff --git a/tools/python/log2txt.py b/tools/python/log2txt.py
index e9d9d57255..acc9d61b73 100755
--- a/tools/python/log2txt.py
+++ b/tools/python/log2txt.py
@@ -14,7 +14,7 @@ from __future__ import print_function
 
 import sys,os,argparse
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from log import log
 
 # set up arg parser
diff --git a/tools/python/logplot.py b/tools/python/logplot.py
index 560d8442d9..858304f289 100755
--- a/tools/python/logplot.py
+++ b/tools/python/logplot.py
@@ -10,7 +10,7 @@
 
 import sys,os,code
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from log import log
 from gnu import gnu
 
diff --git a/tools/python/neb_combine.py b/tools/python/neb_combine.py
index f94bea4875..92a8b3f6f7 100755
--- a/tools/python/neb_combine.py
+++ b/tools/python/neb_combine.py
@@ -11,7 +11,7 @@
 
 import sys,os
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from dump import dump
 
 # parse args
diff --git a/tools/python/neb_final.py b/tools/python/neb_final.py
index ec9fc2e8f7..6ba462df44 100755
--- a/tools/python/neb_final.py
+++ b/tools/python/neb_final.py
@@ -11,7 +11,7 @@
 
 import sys,os
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from dump import dump
 
 # parse args

From 546d5a9a2d5e9b4437887ebcc0affae780e1ab8f Mon Sep 17 00:00:00 2001
From: Vsevak <thevsevak@gmail.com>
Date: Thu, 25 Aug 2022 18:11:43 +0300
Subject: [PATCH 337/443] Rewrite cell_size w/o sqrt

---
 src/GPU/pair_lj_cut_tip4p_long_gpu.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
index cad8f2c07c..8201e3e17f 100644
--- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
@@ -188,7 +188,7 @@ void PairLJCutTIP4PLongGPU::init_style()
   cut_coulsq = cut_coul * cut_coul;
   double cut_coulplus = cut_coul + qdist + blen;
   double cut_coulsqplus = cut_coulplus*cut_coulplus;
-  if (sqrt(maxcut) < cut_coulplus) { cell_size = cut_coulplus + neighbor->skin; }
+  if (maxcut < cut_coulsqplus) { cell_size = cut_coulplus + neighbor->skin; }
   if (comm->cutghostuser < cell_size) {
     if (comm->me == 0)
       error->warning(FLERR,

From 4069aa365880642f71405a36fb370a9034e78937 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Fri, 26 Aug 2022 00:13:31 -0500
Subject: [PATCH 338/443] Fixed non-existent dump_custom attribute in
 dump_modify thresh example

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

diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst
index d3646cab6f..d3611e0ba9 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -111,7 +111,7 @@ Examples
    dump_modify 1 format line "%d %d %20.15g %g %g" scale yes
    dump_modify 1 format float %20.15g scale yes
    dump_modify myDump image yes scale no flush yes
-   dump_modify 1 region mySphere thresh x < 0.0 thresh epair >= 3.2
+   dump_modify 1 region mySphere thresh x < 0.0 thresh fx >= 3.2
    dump_modify xtcdump precision 10000 sfactor 0.1
    dump_modify 1 every 1000 nfile 20
    dump_modify 1 every v_myVar

From 25ca4317becf670e38cd0ccf2177268513e0c7c9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Aug 2022 05:24:19 -0400
Subject: [PATCH 339/443] re-introduce factor 1/2 where the average local
 dielectric constant is used

---
 src/DIELECTRIC/pair_coul_cut_dielectric.cpp          | 6 +++---
 src/DIELECTRIC/pair_coul_long_dielectric.cpp         | 5 +++--
 src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp   | 2 +-
 src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp | 2 +-
 src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp  | 4 ++--
 src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp   | 4 ++--
 src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp | 4 ++--
 7 files changed, 14 insertions(+), 13 deletions(-)

diff --git a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
index ecdf2536ea..e9e549b66a 100644
--- a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
@@ -35,8 +35,7 @@ static constexpr double EPSILON = 1.0e-6;
 
 /* ---------------------------------------------------------------------- */
 
-PairCoulCutDielectric::PairCoulCutDielectric(LAMMPS *_lmp) :
- PairCoulCut(_lmp), efield(nullptr)
+PairCoulCutDielectric::PairCoulCutDielectric(LAMMPS *_lmp) : PairCoulCut(_lmp), efield(nullptr)
 {
   nmax = 0;
 }
@@ -136,7 +135,8 @@ void PairCoulCutDielectric::compute(int eflag, int vflag)
         efield[i][2] += delz * efield_i;
 
         if (eflag) {
-          ecoul = factor_coul * qqrd2e * scale[itype][jtype] * qtmp * q[j] * (etmp + eps[j]) * rinv;
+          ecoul = factor_coul * qqrd2e * scale[itype][jtype] * qtmp * q[j] * 0.5 * (etmp + eps[j]) *
+              rinv;
         }
         if (evflag) ev_tally_full(i, 0.0, ecoul, fpair_i, delx, dely, delz);
       }
diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
index 01682568c3..62f2a978be 100644
--- a/src/DIELECTRIC/pair_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
@@ -40,6 +40,7 @@ PairCoulLongDielectric::PairCoulLongDielectric(LAMMPS *_lmp) :
  PairCoulLong(_lmp), efield(nullptr)
 {
   nmax = 0;
+  single_enable = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -169,10 +170,10 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
 
         if (eflag) {
           if (!ncoultablebits || rsq <= tabinnersq)
-            ecoul = prefactor * (etmp + eps[j]) * erfc;
+            ecoul = prefactor * 0.5 * (etmp + eps[j]) * erfc;
           else {
             table = etable[itable] + fraction * detable[itable];
-            ecoul = scale[itype][jtype] * qtmp * q[j] * (etmp + eps[j]) * table;
+            ecoul = scale[itype][jtype] * qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
           }
           if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
         } else ecoul = 0.0;
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
index 9c3c41d61b..ea9013d15e 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
@@ -157,7 +157,7 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
 
         if (eflag) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) *rinv;
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) *rinv;
           } else
             ecoul = 0.0;
           if (rsq < cut_ljsq[itype][jtype]) {
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
index 49dbe919aa..42e6b1b5d8 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
@@ -159,7 +159,7 @@ void PairLJCutCoulDebyeDielectric::compute(int eflag, int vflag)
 
         if (eflag) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * rinv * screening;
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv * screening;
           } else
             ecoul = 0.0;
           if (rsq < cut_ljsq[itype][jtype]) {
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
index 7fb081b76e..70958db439 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
@@ -196,10 +196,10 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
         if (eflag) {
           if (rsq < cut_coulsq) {
             if (!ncoultablebits || rsq <= tabinnersq)
-              ecoul = prefactor * (etmp + eps[j]) * erfc;
+              ecoul = prefactor * 0.5 * (etmp + eps[j]) * erfc;
             else {
               table = etable[itable] + fraction * detable[itable];
-              ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
+              ecoul = qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
             }
             if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
           } else
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
index 4f7a86cddf..24c669d091 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
@@ -230,10 +230,10 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
         if (eflag) {
           if (rsq < cut_coulsq) {
             if (!ncoultablebits || rsq <= tabinnersq)
-              ecoul = prefactor * (etmp + eps[j]) * egamma;
+              ecoul = prefactor * 0.5 * (etmp + eps[j]) * egamma;
             else {
               table = etable[itable] + fraction * detable[itable];
-              ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
+              ecoul = qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
             }
             if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
           } else
diff --git a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
index 46ade40db0..af75baf68b 100644
--- a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
@@ -268,10 +268,10 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag)
       if (eflag) {
         if (rsq < cut_coulsq) {
           if (!ncoultablebits || rsq <= tabinnersq)
-            ecoul = prefactor * (etmp + eps[j]) * erfc;
+            ecoul = prefactor * 0.5 * (etmp + eps[j]) * erfc;
           else {
             table = etable[itable] + fraction * detable[itable];
-            ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
+            ecoul = qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
           }
           if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
         } else

From b31b20f3362d2c6e0008d05202acc708899d26cb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Aug 2022 07:02:19 -0400
Subject: [PATCH 340/443] print error if extract_setting() uses unknown setting
 string.

---
 src/variable.cpp                     |  6 +++++-
 unittest/commands/test_variables.cpp | 10 ++++++++++
 2 files changed, 15 insertions(+), 1 deletion(-)

diff --git a/src/variable.cpp b/src/variable.cpp
index a564847b68..979b0e4c64 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -4354,9 +4354,13 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
     } else argstack[nargstack++] = value;
 
   } else if (strcmp(word,"extract_setting") == 0) {
-    if (narg != 1) print_var_error(FLERR,"Invalid extract_setting() function in variable formula",ivar);
+    if (narg != 1) print_var_error(FLERR,"Invalid extract_setting() function syntax in variable formula",ivar);
 
     value = lammps_extract_setting(lmp, args[0]);
+    if (value < 0) {
+      auto mesg = fmt::format("Unknown setting {} for extract_setting() function in variable formula",args[0]);
+      print_var_error(FLERR,mesg,ivar);
+    }
 
     // save value in tree or on argstack
 
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index cf124eeafd..60a9f44095 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -380,6 +380,7 @@ TEST_F(VariableTest, Functions)
     command("variable ten1   equal     tan(v_eight/2.0)");
     command("variable ten2   equal     asin(-1.0)+acos(0.0)");
     command("variable ten3   equal     floor(100*random(0.2,0.8,v_seed)+1)");
+    command("variable ten4   equal     extract_setting(world_size)");
     END_HIDE_OUTPUT();
 
     ASSERT_GT(variable->compute_equal(variable->find("two")), 0.99);
@@ -393,9 +394,18 @@ TEST_F(VariableTest, Functions)
     ASSERT_FLOAT_EQ(variable->compute_equal(variable->find("ten1")), 1);
     ASSERT_GT(variable->compute_equal(variable->find("ten3")), 19);
     ASSERT_LT(variable->compute_equal(variable->find("ten3")), 81);
+    ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("ten4")), 1);
 
     TEST_FAILURE(".*ERROR: Variable four: Invalid syntax in variable formula.*",
                  command("print \"${four}\""););
+    TEST_FAILURE(".*ERROR on proc 0: Invalid immediate variable.*",
+                 command("print \"$(extract_setting()\""););
+    TEST_FAILURE(".*ERROR on proc 0: Invalid immediate variable.*",
+                 command("print \"$(extract_setting()\""););
+    TEST_FAILURE(".*ERROR: Invalid extract_setting.. function syntax in variable formula.*",
+                 command("print \"$(extract_setting(one,two))\""););
+    TEST_FAILURE(".*ERROR: Unknown setting nprocs for extract_setting.. function in variable formula.*",
+                 command("print \"$(extract_setting(nprocs))\""););
 }
 
 TEST_F(VariableTest, IfCommand)

From b9bab9d5e3bfe9e284ae0326b702b6c5e6b865e4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Aug 2022 10:23:58 -0400
Subject: [PATCH 341/443] fix logic error introduced in PR #3408

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

diff --git a/src/comm.cpp b/src/comm.cpp
index 1679cc3c41..402cf8c7fb 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -318,10 +318,8 @@ void Comm::modify_params(int narg, char **arg)
       bordergroup = group->find(arg[iarg+1]);
       if (bordergroup < 0)
         error->all(FLERR, "Invalid comm_modify keyword: group {} not found", arg[iarg+1]);
-      if (atom->firstgroupname == nullptr)
-        error->all(FLERR, "Invalid comm_modify keyword: atom_modify first command must be used");
-      if (strcmp(arg[iarg+1],atom->firstgroupname) != 0)
-        error->all(FLERR, "comm_modify group != atom_modify first group: {}", atom->firstgroupname);
+      if (bordergroup && ((atom->firstgroupname == nullptr) || strcmp(arg[iarg+1],atom->firstgroupname) != 0))
+        error->all(FLERR, "Comm_modify group != atom_modify first group: {}", atom->firstgroupname);
       iarg += 2;
     } else if (strcmp(arg[iarg],"cutoff") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify cutoff", error);

From 1f235dceaa5864e2152ce89fb1072db14023fe25 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Aug 2022 13:24:51 -0400
Subject: [PATCH 342/443] need numpy

---
 .github/workflows/unittest-macos.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml
index 4c7f1316c4..aba0570f2b 100644
--- a/.github/workflows/unittest-macos.yml
+++ b/.github/workflows/unittest-macos.yml
@@ -41,6 +41,7 @@ jobs:
       working-directory: build
       run: |
         ccache -z
+        python3 -m pip install numpy
         python3 -m pip install pyyaml
         cmake -C ../cmake/presets/clang.cmake \
               -C ../cmake/presets/most.cmake \

From 5cd67eaa5c35bb71c1895da54c4793e1f91d6d73 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Aug 2022 13:25:02 -0400
Subject: [PATCH 343/443] avoid file access issues on windows

---
 unittest/python/python-pizza.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/unittest/python/python-pizza.py b/unittest/python/python-pizza.py
index cf0aff2e5a..745816d8e1 100644
--- a/unittest/python/python-pizza.py
+++ b/unittest/python/python-pizza.py
@@ -120,6 +120,7 @@ class PythonDump(unittest.TestCase):
         self.lmp.command("dump 1 all custom 2 " + dumpfile + " id type mol q x y z vx vy vz")
         self.lmp.command("dump_modify 1 time yes units yes")
         self.lmp.command("run 4 post no")
+        self.lmp.command("undump 1")
         d = dump.dump(dumpfile)
         id1, id2 = d.minmax("id")
         self.assertEqual(id1,1)

From 0bb0afce8eb853174d226d90369b9ca34a44ea88 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Aug 2022 13:31:43 -0400
Subject: [PATCH 344/443] update fmtlib to version 9.1.0

---
 src/fmt/chrono.h     |  45 +++-----
 src/fmt/color.h      |   2 +-
 src/fmt/compile.h    |  26 +++--
 src/fmt/core.h       |  79 ++++++++++---
 src/fmt/format-inl.h |  50 ++++-----
 src/fmt/format.h     | 101 ++++++++++-------
 src/fmt/ostream.h    | 102 ++++++++++-------
 src/fmt/ranges.h     | 261 +++++++++++++++++++++++++++++--------------
 src/fmt/std.h        |   5 -
 src/fmt/xchar.h      |  13 +--
 10 files changed, 423 insertions(+), 261 deletions(-)

diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h
index c3c52bf592..b112f76e99 100644
--- a/src/fmt/chrono.h
+++ b/src/fmt/chrono.h
@@ -203,7 +203,7 @@ To safe_duration_cast(std::chrono::duration<FromRep, FromPeriod> from,
     }
     const auto min1 =
         (std::numeric_limits<IntermediateRep>::min)() / Factor::num;
-    if (count < min1) {
+    if (!std::is_unsigned<IntermediateRep>::value && count < min1) {
       ec = 1;
       return {};
     }
@@ -1396,7 +1396,8 @@ inline bool isfinite(T) {
 // Converts value to Int and checks that it's in the range [0, upper).
 template <typename T, typename Int, FMT_ENABLE_IF(std::is_integral<T>::value)>
 inline Int to_nonnegative_int(T value, Int upper) {
-  FMT_ASSERT(value >= 0 && to_unsigned(value) <= to_unsigned(upper),
+  FMT_ASSERT(std::is_unsigned<Int>::value ||
+             (value >= 0 && to_unsigned(value) <= to_unsigned(upper)),
              "invalid value");
   (void)upper;
   return static_cast<Int>(value);
@@ -1776,7 +1777,7 @@ struct chrono_formatter {
         format_to(std::back_inserter(buf), runtime("{:.{}f}"),
                   std::fmod(val * static_cast<rep>(Period::num) /
                                 static_cast<rep>(Period::den),
-                            60),
+                            static_cast<rep>(60)),
                   num_fractional_digits);
         if (negative) *out++ = '-';
         if (buf.size() < 2 || buf[1] == '.') *out++ = '0';
@@ -2001,13 +2002,9 @@ template <typename Char, typename Duration>
 struct formatter<std::chrono::time_point<std::chrono::system_clock, Duration>,
                  Char> : formatter<std::tm, Char> {
   FMT_CONSTEXPR formatter() {
-    this->do_parse(default_specs,
-                   default_specs + sizeof(default_specs) / sizeof(Char));
-  }
-
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return this->do_parse(ctx.begin(), ctx.end(), true);
+    basic_string_view<Char> default_specs =
+        detail::string_literal<Char, '%', 'F', ' ', '%', 'T'>{};
+    this->do_parse(default_specs.begin(), default_specs.end());
   }
 
   template <typename FormatContext>
@@ -2015,15 +2012,8 @@ struct formatter<std::chrono::time_point<std::chrono::system_clock, Duration>,
               FormatContext& ctx) const -> decltype(ctx.out()) {
     return formatter<std::tm, Char>::format(localtime(val), ctx);
   }
-
-  static constexpr const Char default_specs[] = {'%', 'F', ' ', '%', 'T'};
 };
 
-template <typename Char, typename Duration>
-constexpr const Char
-    formatter<std::chrono::time_point<std::chrono::system_clock, Duration>,
-              Char>::default_specs[];
-
 template <typename Char> struct formatter<std::tm, Char> {
  private:
   enum class spec {
@@ -2035,13 +2025,18 @@ template <typename Char> struct formatter<std::tm, Char> {
   basic_string_view<Char> specs;
 
  protected:
-  template <typename It>
-  FMT_CONSTEXPR auto do_parse(It begin, It end, bool with_default = false)
-      -> It {
+  template <typename It> FMT_CONSTEXPR auto do_parse(It begin, It end) -> It {
     if (begin != end && *begin == ':') ++begin;
     end = detail::parse_chrono_format(begin, end, detail::tm_format_checker());
-    if (!with_default || end != begin)
-      specs = {begin, detail::to_unsigned(end - begin)};
+    // Replace default spec only if the new spec is not empty.
+    if (end != begin) specs = {begin, detail::to_unsigned(end - begin)};
+    return end;
+  }
+
+ public:
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
+    auto end = this->do_parse(ctx.begin(), ctx.end());
     // basic_string_view<>::compare isn't constexpr before C++17.
     if (specs.size() == 2 && specs[0] == Char('%')) {
       if (specs[1] == Char('F'))
@@ -2052,12 +2047,6 @@ template <typename Char> struct formatter<std::tm, Char> {
     return end;
   }
 
- public:
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return this->do_parse(ctx.begin(), ctx.end());
-  }
-
   template <typename FormatContext>
   auto format(const std::tm& tm, FormatContext& ctx) const
       -> decltype(ctx.out()) {
diff --git a/src/fmt/color.h b/src/fmt/color.h
index e6212d249e..4c163277ef 100644
--- a/src/fmt/color.h
+++ b/src/fmt/color.h
@@ -634,7 +634,7 @@ struct formatter<detail::styled_arg<T>, Char> : formatter<T, Char> {
 
   **Example**::
 
-    fmt::print("Elapsed time: {s:.2f} seconds",
+    fmt::print("Elapsed time: {0:.2f} seconds",
                fmt::styled(1.23, fmt::fg(fmt::color::green) |
                                  fmt::bg(fmt::color::blue)));
   \endrst
diff --git a/src/fmt/compile.h b/src/fmt/compile.h
index c09dd6f2a1..933668c41c 100644
--- a/src/fmt/compile.h
+++ b/src/fmt/compile.h
@@ -14,8 +14,8 @@ FMT_BEGIN_NAMESPACE
 namespace detail {
 
 template <typename Char, typename InputIt>
-inline counting_iterator copy_str(InputIt begin, InputIt end,
-                                  counting_iterator it) {
+FMT_CONSTEXPR inline counting_iterator copy_str(InputIt begin, InputIt end,
+                                                counting_iterator it) {
   return it + (end - begin);
 }
 
@@ -341,7 +341,7 @@ constexpr parse_specs_result<T, Char> parse_specs(basic_string_view<Char> str,
                                          next_arg_id);
   auto f = formatter<T, Char>();
   auto end = f.parse(ctx);
-  return {f, pos + fmt::detail::to_unsigned(end - str.data()) + 1,
+  return {f, pos + fmt::detail::to_unsigned(end - str.data()),
           next_arg_id == 0 ? manual_indexing_id : ctx.next_arg_id()};
 }
 
@@ -397,13 +397,20 @@ constexpr auto parse_replacement_field_then_tail(S format_str) {
     return parse_tail<Args, END_POS + 1, NEXT_ID>(
         field<char_type, typename field_type<T>::type, ARG_INDEX>(),
         format_str);
-  } else if constexpr (c == ':') {
+  } else if constexpr (c != ':') {
+    FMT_THROW(format_error("expected ':'"));
+  } else {
     constexpr auto result = parse_specs<typename field_type<T>::type>(
         str, END_POS + 1, NEXT_ID == manual_indexing_id ? 0 : NEXT_ID);
-    return parse_tail<Args, result.end, result.next_arg_id>(
-        spec_field<char_type, typename field_type<T>::type, ARG_INDEX>{
-            result.fmt},
-        format_str);
+    if constexpr (result.end >= str.size() || str[result.end] != '}') {
+      FMT_THROW(format_error("expected '}'"));
+      return 0;
+    } else {
+      return parse_tail<Args, result.end + 1, result.next_arg_id>(
+          spec_field<char_type, typename field_type<T>::type, ARG_INDEX>{
+              result.fmt},
+          format_str);
+    }
   }
 }
 
@@ -568,7 +575,8 @@ format_to_n_result<OutputIt> format_to_n(OutputIt out, size_t n,
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
-size_t formatted_size(const S& format_str, const Args&... args) {
+FMT_CONSTEXPR20 size_t formatted_size(const S& format_str,
+                                      const Args&... args) {
   return fmt::format_to(detail::counting_iterator(), format_str, args...)
       .count();
 }
diff --git a/src/fmt/core.h b/src/fmt/core.h
index 2591bb16fa..69e9296654 100644
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@@ -17,7 +17,7 @@
 #include <type_traits>
 
 // The fmt library version in the form major * 10000 + minor * 100 + patch.
-#define FMT_VERSION 90000
+#define FMT_VERSION 90100
 
 #if defined(__clang__) && !defined(__ibmxl__)
 #  define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__)
@@ -200,6 +200,9 @@
 #  endif
 #endif
 
+// An inline std::forward replacement.
+#define FMT_FORWARD(...) static_cast<decltype(__VA_ARGS__)&&>(__VA_ARGS__)
+
 #ifdef _MSC_VER
 #  define FMT_UNCHECKED_ITERATOR(It) \
     using _Unchecked_type = It  // Mark iterator as checked.
@@ -279,7 +282,8 @@
 #ifndef FMT_USE_NONTYPE_TEMPLATE_ARGS
 #  if defined(__cpp_nontype_template_args) &&                  \
       ((FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L) || \
-       __cpp_nontype_template_args >= 201911L)
+       __cpp_nontype_template_args >= 201911L) &&              \
+      !defined(__NVCOMPILER)
 #    define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
 #  else
 #    define FMT_USE_NONTYPE_TEMPLATE_ARGS 0
@@ -408,7 +412,7 @@ template <typename T> auto convert_for_visit(T) -> monostate { return {}; }
 template <typename Int>
 FMT_CONSTEXPR auto to_unsigned(Int value) ->
     typename std::make_unsigned<Int>::type {
-  FMT_ASSERT(value >= 0, "negative value");
+  FMT_ASSERT(std::is_unsigned<Int>::value || value >= 0, "negative value");
   return static_cast<typename std::make_unsigned<Int>::type>(value);
 }
 
@@ -713,8 +717,8 @@ class basic_format_parse_context : private ErrorHandler {
     next_arg_id_ = -1;
     do_check_arg_id(id);
   }
-
   FMT_CONSTEXPR void check_arg_id(basic_string_view<Char>) {}
+  FMT_CONSTEXPR void check_dynamic_spec(int arg_id);
 
   FMT_CONSTEXPR void on_error(const char* message) {
     ErrorHandler::on_error(message);
@@ -741,7 +745,8 @@ class compile_parse_context
       ErrorHandler eh = {}, int next_arg_id = 0)
       : base(format_str, eh, next_arg_id), num_args_(num_args), types_(types) {}
 
-  constexpr int num_args() const { return num_args_; }
+  constexpr auto num_args() const -> int { return num_args_; }
+  constexpr auto arg_type(int id) const -> type { return types_[id]; }
 
   FMT_CONSTEXPR auto next_arg_id() -> int {
     int id = base::next_arg_id();
@@ -754,6 +759,11 @@ class compile_parse_context
     if (id >= num_args_) this->on_error("argument not found");
   }
   using base::check_arg_id;
+
+  FMT_CONSTEXPR void check_dynamic_spec(int arg_id) {
+    if (arg_id < num_args_ && types_ && !is_integral_type(types_[arg_id]))
+      this->on_error("width/precision is not integer");
+  }
 };
 FMT_END_DETAIL_NAMESPACE
 
@@ -769,6 +779,15 @@ basic_format_parse_context<Char, ErrorHandler>::do_check_arg_id(int id) {
   }
 }
 
+template <typename Char, typename ErrorHandler>
+FMT_CONSTEXPR void
+basic_format_parse_context<Char, ErrorHandler>::check_dynamic_spec(int arg_id) {
+  if (detail::is_constant_evaluated()) {
+    using context = detail::compile_parse_context<Char, ErrorHandler>;
+    static_cast<context*>(this)->check_dynamic_spec(arg_id);
+  }
+}
+
 template <typename Context> class basic_format_arg;
 template <typename Context> class basic_format_args;
 template <typename Context> class dynamic_format_arg_store;
@@ -923,11 +942,11 @@ template <typename T> class buffer {
   /** Appends data to the end of the buffer. */
   template <typename U> void append(const U* begin, const U* end);
 
-  template <typename I> FMT_CONSTEXPR auto operator[](I index) -> T& {
+  template <typename Idx> FMT_CONSTEXPR auto operator[](Idx index) -> T& {
     return ptr_[index];
   }
-  template <typename I>
-  FMT_CONSTEXPR auto operator[](I index) const -> const T& {
+  template <typename Idx>
+  FMT_CONSTEXPR auto operator[](Idx index) const -> const T& {
     return ptr_[index];
   }
 };
@@ -1655,6 +1674,11 @@ auto copy_str(InputIt begin, InputIt end, appender out) -> appender {
   return out;
 }
 
+template <typename Char, typename R, typename OutputIt>
+FMT_CONSTEXPR auto copy_str(R&& rng, OutputIt out) -> OutputIt {
+  return detail::copy_str<Char>(rng.begin(), rng.end(), out);
+}
+
 #if FMT_GCC_VERSION && FMT_GCC_VERSION < 500
 // A workaround for gcc 4.8 to make void_t work in a SFINAE context.
 template <typename... Ts> struct void_t_impl { using type = void; };
@@ -1714,7 +1738,7 @@ constexpr auto encode_types() -> unsigned long long {
 
 template <typename Context, typename T>
 FMT_CONSTEXPR FMT_INLINE auto make_value(T&& val) -> value<Context> {
-  const auto& arg = arg_mapper<Context>().map(std::forward<T>(val));
+  const auto& arg = arg_mapper<Context>().map(FMT_FORWARD(val));
 
   constexpr bool formattable_char =
       !std::is_same<decltype(arg), const unformattable_char&>::value;
@@ -1881,7 +1905,7 @@ class format_arg_store
         data_{detail::make_arg<
             is_packed, Context,
             detail::mapped_type_constant<remove_cvref_t<T>, Context>::value>(
-            std::forward<T>(args))...} {
+            FMT_FORWARD(args))...} {
     detail::init_named_args(data_.named_args(), 0, 0, args...);
   }
 };
@@ -1897,7 +1921,7 @@ class format_arg_store
 template <typename Context = format_context, typename... Args>
 constexpr auto make_format_args(Args&&... args)
     -> format_arg_store<Context, remove_cvref_t<Args>...> {
-  return {std::forward<Args>(args)...};
+  return {FMT_FORWARD(args)...};
 }
 
 /**
@@ -2246,11 +2270,14 @@ class dynamic_specs_handler
 
   FMT_CONSTEXPR auto make_arg_ref(int arg_id) -> arg_ref_type {
     context_.check_arg_id(arg_id);
+    context_.check_dynamic_spec(arg_id);
     return arg_ref_type(arg_id);
   }
 
   FMT_CONSTEXPR auto make_arg_ref(auto_id) -> arg_ref_type {
-    return arg_ref_type(context_.next_arg_id());
+    int arg_id = context_.next_arg_id();
+    context_.check_dynamic_spec(arg_id);
+    return arg_ref_type(arg_id);
   }
 
   FMT_CONSTEXPR auto make_arg_ref(basic_string_view<char_type> arg_id)
@@ -2276,12 +2303,15 @@ constexpr auto to_ascii(Char c) -> underlying_t<Char> {
   return c;
 }
 
+FMT_CONSTEXPR inline auto code_point_length_impl(char c) -> int {
+  return "\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\0\0\0\0\0\0\0\0\2\2\2\2\3\3\4"
+      [static_cast<unsigned char>(c) >> 3];
+}
+
 template <typename Char>
 FMT_CONSTEXPR auto code_point_length(const Char* begin) -> int {
   if (const_check(sizeof(Char) != 1)) return 1;
-  auto lengths =
-      "\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\0\0\0\0\0\0\0\0\2\2\2\2\3\3\4";
-  int len = lengths[static_cast<unsigned char>(*begin) >> 3];
+  int len = code_point_length_impl(static_cast<char>(*begin));
 
   // Compute the pointer to the next character early so that the next
   // iteration can start working on the next character. Neither Clang
@@ -2809,7 +2839,8 @@ FMT_CONSTEXPR auto parse_float_type_spec(const basic_format_specs<Char>& specs,
 template <typename ErrorHandler = error_handler>
 FMT_CONSTEXPR auto check_cstring_type_spec(presentation_type type,
                                            ErrorHandler&& eh = {}) -> bool {
-  if (type == presentation_type::none || type == presentation_type::string)
+  if (type == presentation_type::none || type == presentation_type::string ||
+      type == presentation_type::debug)
     return true;
   if (type != presentation_type::pointer) eh.on_error("invalid type specifier");
   return false;
@@ -2927,7 +2958,10 @@ class format_string_checker {
       basic_string_view<Char> format_str, ErrorHandler eh)
       : context_(format_str, num_args, types_, eh),
         parse_funcs_{&parse_format_specs<Args, parse_context_type>...},
-        types_{type_constant<Args, char>::value...} {}
+        types_{
+            mapped_type_constant<Args,
+                                 basic_format_context<Char*, Char>>::value...} {
+  }
 
   FMT_CONSTEXPR void on_text(const Char*, const Char*) {}
 
@@ -3071,6 +3105,15 @@ struct formatter<T, Char,
     return it;
   }
 
+  template <detail::type U = detail::type_constant<T, Char>::value,
+            enable_if_t<(U == detail::type::string_type ||
+                         U == detail::type::cstring_type ||
+                         U == detail::type::char_type),
+                        int> = 0>
+  FMT_CONSTEXPR void set_debug_format() {
+    specs_.type = presentation_type::debug;
+  }
+
   template <typename FormatContext>
   FMT_CONSTEXPR auto format(const T& val, FormatContext& ctx) const
       -> decltype(ctx.out());
@@ -3133,7 +3176,7 @@ template <typename Char, typename... Args> class basic_format_string {
 #if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
 // Workaround broken conversion on older gcc.
 template <typename...> using format_string = string_view;
-inline auto runtime(string_view s) -> basic_string_view<char> { return s; }
+inline auto runtime(string_view s) -> string_view { return s; }
 #else
 template <typename... Args>
 using format_string = basic_format_string<char, type_identity_t<Args>...>;
diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h
index f44df01c5d..22b1ec8df0 100644
--- a/src/fmt/format-inl.h
+++ b/src/fmt/format-inl.h
@@ -1337,7 +1337,7 @@ template <typename T> decimal_fp<T> to_decimal(T x) noexcept {
 
   if (r < deltai) {
     // Exclude the right endpoint if necessary.
-    if (r == 0 && z_mul.is_integer && !include_right_endpoint) {
+    if (r == 0 && (z_mul.is_integer & !include_right_endpoint)) {
       --ret_value.significand;
       r = float_info<T>::big_divisor;
       goto small_divisor_case_label;
@@ -1346,26 +1346,11 @@ template <typename T> decimal_fp<T> to_decimal(T x) noexcept {
     goto small_divisor_case_label;
   } else {
     // r == deltai; compare fractional parts.
-    const carrier_uint two_fl = two_fc - 1;
+    const typename cache_accessor<T>::compute_mul_parity_result x_mul =
+        cache_accessor<T>::compute_mul_parity(two_fc - 1, cache, beta);
 
-    if (!include_left_endpoint ||
-        exponent < float_info<T>::case_fc_pm_half_lower_threshold ||
-        exponent > float_info<T>::divisibility_check_by_5_threshold) {
-      // If the left endpoint is not included, the condition for
-      // success is z^(f) < delta^(f) (odd parity).
-      // Otherwise, the inequalities on exponent ensure that
-      // x is not an integer, so if z^(f) >= delta^(f) (even parity), we in fact
-      // have strict inequality.
-      if (!cache_accessor<T>::compute_mul_parity(two_fl, cache, beta).parity) {
-        goto small_divisor_case_label;
-      }
-    } else {
-      const typename cache_accessor<T>::compute_mul_parity_result x_mul =
-          cache_accessor<T>::compute_mul_parity(two_fl, cache, beta);
-      if (!x_mul.parity && !x_mul.is_integer) {
-        goto small_divisor_case_label;
-      }
-    }
+    if (!(x_mul.parity | (x_mul.is_integer & include_left_endpoint)))
+      goto small_divisor_case_label;
   }
   ret_value.exponent = minus_k + float_info<T>::kappa + 1;
 
@@ -1404,7 +1389,7 @@ small_divisor_case_label:
   // or equivalently, when y is an integer.
   if (y_mul.parity != approx_y_parity)
     --ret_value.significand;
-  else if (y_mul.is_integer && ret_value.significand % 2 != 0)
+  else if (y_mul.is_integer & (ret_value.significand % 2 != 0))
     --ret_value.significand;
   return ret_value;
 }
@@ -1488,17 +1473,13 @@ FMT_FUNC std::string vformat(string_view fmt, format_args args) {
   return to_string(buffer);
 }
 
-#ifdef _WIN32
 namespace detail {
+#ifdef _WIN32
 using dword = conditional_t<sizeof(long) == 4, unsigned long, unsigned>;
 extern "C" __declspec(dllimport) int __stdcall WriteConsoleW(  //
     void*, const void*, dword, dword*, void*);
-}  // namespace detail
-#endif
 
-namespace detail {
-FMT_FUNC void print(std::FILE* f, string_view text) {
-#ifdef _WIN32
+FMT_FUNC bool write_console(std::FILE* f, string_view text) {
   auto fd = _fileno(f);
   if (_isatty(fd)) {
     detail::utf8_to_utf16 u16(string_view(text.data(), text.size()));
@@ -1506,11 +1487,20 @@ FMT_FUNC void print(std::FILE* f, string_view text) {
     if (detail::WriteConsoleW(reinterpret_cast<void*>(_get_osfhandle(fd)),
                               u16.c_str(), static_cast<uint32_t>(u16.size()),
                               &written, nullptr)) {
-      return;
+      return true;
     }
-    // Fallback to fwrite on failure. It can happen if the output has been
-    // redirected to NUL.
   }
+  // We return false if the file descriptor was not TTY, or it was but
+  // SetConsoleW failed which can happen if the output has been redirected to
+  // NUL. In both cases when we return false, we should attempt to do regular
+  // write via fwrite or std::ostream::write.
+  return false;
+}
+#endif
+
+FMT_FUNC void print(std::FILE* f, string_view text) {
+#ifdef _WIN32
+  if (write_console(f, text)) return;
 #endif
   detail::fwrite_fully(text.data(), 1, text.size(), f);
 }
diff --git a/src/fmt/format.h b/src/fmt/format.h
index 5483e00676..7c607dbd30 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -249,6 +249,18 @@ FMT_CONSTEXPR inline void abort_fuzzing_if(bool condition) {
 #endif
 }
 
+template <typename CharT, CharT... C> struct string_literal {
+  static constexpr CharT value[sizeof...(C)] = {C...};
+  constexpr operator basic_string_view<CharT>() const {
+    return {value, sizeof...(C)};
+  }
+};
+
+#if FMT_CPLUSPLUS < 201703L
+template <typename CharT, CharT... C>
+constexpr CharT string_literal<CharT, C...>::value[sizeof...(C)];
+#endif
+
 template <typename Streambuf> class formatbuf : public Streambuf {
  private:
   using char_type = typename Streambuf::char_type;
@@ -287,7 +299,8 @@ FMT_CONSTEXPR20 auto bit_cast(const From& from) -> To {
   if (is_constant_evaluated()) return std::bit_cast<To>(from);
 #endif
   auto to = To();
-  std::memcpy(&to, &from, sizeof(to));
+  // The cast suppresses a bogus -Wclass-memaccess on GCC.
+  std::memcpy(static_cast<void*>(&to), &from, sizeof(to));
   return to;
 }
 
@@ -366,10 +379,12 @@ class uint128_fallback {
   }
   FMT_CONSTEXPR auto operator>>(int shift) const -> uint128_fallback {
     if (shift == 64) return {0, hi_};
+    if (shift > 64) return uint128_fallback(0, hi_) >> (shift - 64);
     return {hi_ >> shift, (hi_ << (64 - shift)) | (lo_ >> shift)};
   }
   FMT_CONSTEXPR auto operator<<(int shift) const -> uint128_fallback {
     if (shift == 64) return {lo_, 0};
+    if (shift > 64) return uint128_fallback(lo_, 0) << (shift - 64);
     return {hi_ << shift | (lo_ >> (64 - shift)), (lo_ << shift)};
   }
   FMT_CONSTEXPR auto operator>>=(int shift) -> uint128_fallback& {
@@ -592,19 +607,23 @@ FMT_CONSTEXPR inline auto utf8_decode(const char* s, uint32_t* c, int* e)
   constexpr const int shiftc[] = {0, 18, 12, 6, 0};
   constexpr const int shifte[] = {0, 6, 4, 2, 0};
 
-  int len = code_point_length(s);
-  const char* next = s + len;
+  int len = code_point_length_impl(*s);
+  // Compute the pointer to the next character early so that the next
+  // iteration can start working on the next character. Neither Clang
+  // nor GCC figure out this reordering on their own.
+  const char* next = s + len + !len;
+
+  using uchar = unsigned char;
 
   // Assume a four-byte character and load four bytes. Unused bits are
   // shifted out.
-  *c = uint32_t(s[0] & masks[len]) << 18;
-  *c |= uint32_t(s[1] & 0x3f) << 12;
-  *c |= uint32_t(s[2] & 0x3f) << 6;
-  *c |= uint32_t(s[3] & 0x3f) << 0;
+  *c = uint32_t(uchar(s[0]) & masks[len]) << 18;
+  *c |= uint32_t(uchar(s[1]) & 0x3f) << 12;
+  *c |= uint32_t(uchar(s[2]) & 0x3f) << 6;
+  *c |= uint32_t(uchar(s[3]) & 0x3f) << 0;
   *c >>= shiftc[len];
 
   // Accumulate the various error conditions.
-  using uchar = unsigned char;
   *e = (*c < mins[len]) << 6;       // non-canonical encoding
   *e |= ((*c >> 11) == 0x1b) << 7;  // surrogate half?
   *e |= (*c > 0x10FFFF) << 8;       // out of range?
@@ -628,8 +647,8 @@ FMT_CONSTEXPR void for_each_codepoint(string_view s, F f) {
     auto error = 0;
     auto end = utf8_decode(buf_ptr, &cp, &error);
     bool result = f(error ? invalid_code_point : cp,
-                    string_view(ptr, to_unsigned(end - buf_ptr)));
-    return result ? end : nullptr;
+                    string_view(ptr, error ? 1 : to_unsigned(end - buf_ptr)));
+    return result ? (error ? buf_ptr + 1 : end) : nullptr;
   };
   auto p = s.data();
   const size_t block_size = 4;  // utf8_decode always reads blocks of 4 chars.
@@ -919,8 +938,11 @@ struct is_contiguous<basic_memory_buffer<T, SIZE, Allocator>> : std::true_type {
 };
 
 namespace detail {
+#ifdef _WIN32
+FMT_API bool write_console(std::FILE* f, string_view text);
+#endif
 FMT_API void print(std::FILE*, string_view);
-}
+}  // namespace detail
 
 /** A formatting error such as invalid format string. */
 FMT_CLASS_API
@@ -1213,7 +1235,7 @@ FMT_CONSTEXPR20 auto format_decimal(Char* out, UInt value, int size)
 
 template <typename Char, typename UInt, typename Iterator,
           FMT_ENABLE_IF(!std::is_pointer<remove_cvref_t<Iterator>>::value)>
-inline auto format_decimal(Iterator out, UInt value, int size)
+FMT_CONSTEXPR inline auto format_decimal(Iterator out, UInt value, int size)
     -> format_decimal_result<Iterator> {
   // Buffer is large enough to hold all digits (digits10 + 1).
   Char buffer[digits10<UInt>() + 1];
@@ -1274,8 +1296,6 @@ template <> struct float_info<float> {
   static const int small_divisor = 10;
   static const int min_k = -31;
   static const int max_k = 46;
-  static const int divisibility_check_by_5_threshold = 39;
-  static const int case_fc_pm_half_lower_threshold = -1;
   static const int shorter_interval_tie_lower_threshold = -35;
   static const int shorter_interval_tie_upper_threshold = -35;
 };
@@ -1288,8 +1308,6 @@ template <> struct float_info<double> {
   static const int small_divisor = 100;
   static const int min_k = -292;
   static const int max_k = 326;
-  static const int divisibility_check_by_5_threshold = 86;
-  static const int case_fc_pm_half_lower_threshold = -2;
   static const int shorter_interval_tie_lower_threshold = -77;
   static const int shorter_interval_tie_upper_threshold = -77;
 };
@@ -1543,7 +1561,10 @@ FMT_CONSTEXPR inline fp get_cached_power(int min_exponent,
   const int dec_exp_step = 8;
   index = (index - first_dec_exp - 1) / dec_exp_step + 1;
   pow10_exponent = first_dec_exp + index * dec_exp_step;
-  return {data::pow10_significands[index], data::pow10_exponents[index]};
+  // Using *(x + index) instead of x[index] avoids an issue with some compilers
+  // using the EDG frontend (e.g. nvhpc/22.3 in C++17 mode).
+  return {*(data::pow10_significands + index),
+          *(data::pow10_exponents + index)};
 }
 
 #ifndef _MSC_VER
@@ -1724,18 +1745,18 @@ inline auto find_escape(const char* begin, const char* end)
   return result;
 }
 
-#define FMT_STRING_IMPL(s, base, explicit)                                 \
-  [] {                                                                     \
-    /* Use the hidden visibility as a workaround for a GCC bug (#1973). */ \
-    /* Use a macro-like name to avoid shadowing warnings. */               \
-    struct FMT_GCC_VISIBILITY_HIDDEN FMT_COMPILE_STRING : base {           \
-      using char_type = fmt::remove_cvref_t<decltype(s[0])>;               \
-      FMT_MAYBE_UNUSED FMT_CONSTEXPR explicit                              \
-      operator fmt::basic_string_view<char_type>() const {                 \
-        return fmt::detail_exported::compile_string_to_view<char_type>(s); \
-      }                                                                    \
-    };                                                                     \
-    return FMT_COMPILE_STRING();                                           \
+#define FMT_STRING_IMPL(s, base, explicit)                                    \
+  [] {                                                                        \
+    /* Use the hidden visibility as a workaround for a GCC bug (#1973). */    \
+    /* Use a macro-like name to avoid shadowing warnings. */                  \
+    struct FMT_GCC_VISIBILITY_HIDDEN FMT_COMPILE_STRING : base {              \
+      using char_type FMT_MAYBE_UNUSED = fmt::remove_cvref_t<decltype(s[0])>; \
+      FMT_MAYBE_UNUSED FMT_CONSTEXPR explicit                                 \
+      operator fmt::basic_string_view<char_type>() const {                    \
+        return fmt::detail_exported::compile_string_to_view<char_type>(s);    \
+      }                                                                       \
+    };                                                                        \
+    return FMT_COMPILE_STRING();                                              \
   }()
 
 /**
@@ -1981,7 +2002,10 @@ auto write_int_localized(OutputIt out, UInt value, unsigned prefix,
                               grouping.count_separators(num_digits));
   return write_padded<align::right>(
       out, specs, size, size, [&](reserve_iterator<OutputIt> it) {
-        if (prefix != 0) *it++ = static_cast<Char>(prefix);
+        if (prefix != 0) {
+          char sign = static_cast<char>(prefix);
+          *it++ = static_cast<Char>(sign);
+        }
         return grouping.apply(it, string_view(digits, to_unsigned(num_digits)));
       });
 }
@@ -2123,29 +2147,30 @@ class counting_iterator {
   FMT_UNCHECKED_ITERATOR(counting_iterator);
 
   struct value_type {
-    template <typename T> void operator=(const T&) {}
+    template <typename T> FMT_CONSTEXPR void operator=(const T&) {}
   };
 
-  counting_iterator() : count_(0) {}
+  FMT_CONSTEXPR counting_iterator() : count_(0) {}
 
-  size_t count() const { return count_; }
+  FMT_CONSTEXPR size_t count() const { return count_; }
 
-  counting_iterator& operator++() {
+  FMT_CONSTEXPR counting_iterator& operator++() {
     ++count_;
     return *this;
   }
-  counting_iterator operator++(int) {
+  FMT_CONSTEXPR counting_iterator operator++(int) {
     auto it = *this;
     ++*this;
     return it;
   }
 
-  friend counting_iterator operator+(counting_iterator it, difference_type n) {
+  FMT_CONSTEXPR friend counting_iterator operator+(counting_iterator it,
+                                                   difference_type n) {
     it.count_ += static_cast<size_t>(n);
     return it;
   }
 
-  value_type operator*() const { return {}; }
+  FMT_CONSTEXPR value_type operator*() const { return {}; }
 };
 
 template <typename Char, typename OutputIt>
@@ -2991,7 +3016,7 @@ FMT_CONSTEXPR20 inline void format_dragon(basic_fp<uint128_t> value,
       upper = &upper_store;
     }
   }
-  bool even = (value.f & 1) == 0;
+  int even = static_cast<int>((value.f & 1) == 0);
   if (!upper) upper = &lower;
   if ((flags & dragon::fixup) != 0) {
     if (add_compare(numerator, *upper, denominator) + even <= 0) {
diff --git a/src/fmt/ostream.h b/src/fmt/ostream.h
index 394d947c56..c3cdd4a61b 100644
--- a/src/fmt/ostream.h
+++ b/src/fmt/ostream.h
@@ -10,6 +10,12 @@
 
 #include <fstream>
 #include <ostream>
+#if defined(_WIN32) && defined(__GLIBCXX__)
+#  include <ext/stdio_filebuf.h>
+#  include <ext/stdio_sync_filebuf.h>
+#elif defined(_WIN32) && defined(_LIBCPP_VERSION)
+#  include <__std_stream>
+#endif
 
 #include "format.h"
 
@@ -51,43 +57,50 @@ struct is_streamable<
         (std::is_convertible<T, int>::value && !std::is_enum<T>::value)>>
     : std::false_type {};
 
-template <typename Char> FILE* get_file(std::basic_filebuf<Char>&) {
-  return nullptr;
-}
-
-struct dummy_filebuf {
-  FILE* _Myfile;
-};
-template <typename T, typename U = int> struct ms_filebuf {
-  using type = dummy_filebuf;
-};
-template <typename T> struct ms_filebuf<T, decltype(T::_Myfile, 0)> {
-  using type = T;
-};
-using filebuf_type = ms_filebuf<std::filebuf>::type;
-
-FILE* get_file(filebuf_type& buf);
-
 // Generate a unique explicit instantion in every translation unit using a tag
 // type in an anonymous namespace.
 namespace {
-struct filebuf_access_tag {};
+struct file_access_tag {};
 }  // namespace
-template <typename Tag, typename FileMemberPtr, FileMemberPtr file>
-class filebuf_access {
-  friend FILE* get_file(filebuf_type& buf) { return buf.*file; }
+template <class Tag, class BufType, FILE* BufType::*FileMemberPtr>
+class file_access {
+  friend auto get_file(BufType& obj) -> FILE* { return obj.*FileMemberPtr; }
 };
-template class filebuf_access<filebuf_access_tag,
-                              decltype(&filebuf_type::_Myfile),
-                              &filebuf_type::_Myfile>;
 
-inline bool write(std::filebuf& buf, fmt::string_view data) {
-  FILE* f = get_file(buf);
-  if (!f) return false;
-  print(f, data);
-  return true;
+#if FMT_MSC_VERSION
+template class file_access<file_access_tag, std::filebuf,
+                           &std::filebuf::_Myfile>;
+auto get_file(std::filebuf&) -> FILE*;
+#elif defined(_WIN32) && defined(_LIBCPP_VERSION)
+template class file_access<file_access_tag, std::__stdoutbuf<char>,
+                           &std::__stdoutbuf<char>::__file_>;
+auto get_file(std::__stdoutbuf<char>&) -> FILE*;
+#endif
+
+inline bool write_ostream_unicode(std::ostream& os, fmt::string_view data) {
+#if FMT_MSC_VERSION
+  if (auto* buf = dynamic_cast<std::filebuf*>(os.rdbuf()))
+    if (FILE* f = get_file(*buf)) return write_console(f, data);
+#elif defined(_WIN32) && defined(__GLIBCXX__)
+  auto* rdbuf = os.rdbuf();
+  FILE* c_file;
+  if (auto* fbuf = dynamic_cast<__gnu_cxx::stdio_sync_filebuf<char>*>(rdbuf))
+    c_file = fbuf->file();
+  else if (auto* fbuf = dynamic_cast<__gnu_cxx::stdio_filebuf<char>*>(rdbuf))
+    c_file = fbuf->file();
+  else
+    return false;
+  if (c_file) return write_console(c_file, data);
+#elif defined(_WIN32) && defined(_LIBCPP_VERSION)
+  if (auto* buf = dynamic_cast<std::__stdoutbuf<char>*>(os.rdbuf()))
+    if (FILE* f = get_file(*buf)) return write_console(f, data);
+#else
+  ignore_unused(os, data);
+#endif
+  return false;
 }
-inline bool write(std::wfilebuf&, fmt::basic_string_view<wchar_t>) {
+inline bool write_ostream_unicode(std::wostream&,
+                                  fmt::basic_string_view<wchar_t>) {
   return false;
 }
 
@@ -95,10 +108,6 @@ inline bool write(std::wfilebuf&, fmt::basic_string_view<wchar_t>) {
 // It is a separate function rather than a part of vprint to simplify testing.
 template <typename Char>
 void write_buffer(std::basic_ostream<Char>& os, buffer<Char>& buf) {
-  if (const_check(FMT_MSC_VERSION)) {
-    auto filebuf = dynamic_cast<std::basic_filebuf<Char>*>(os.rdbuf());
-    if (filebuf && write(*filebuf, {buf.data(), buf.size()})) return;
-  }
   const Char* buf_data = buf.data();
   using unsigned_streamsize = std::make_unsigned<std::streamsize>::type;
   unsigned_streamsize size = buf.size();
@@ -130,6 +139,8 @@ template <typename T> struct streamed_view { const T& value; };
 // Formats an object of type T that has an overloaded ostream operator<<.
 template <typename Char>
 struct basic_ostream_formatter : formatter<basic_string_view<Char>, Char> {
+  void set_debug_format() = delete;
+
   template <typename T, typename OutputIt>
   auto format(const T& value, basic_format_context<OutputIt, Char>& ctx) const
       -> OutputIt {
@@ -142,12 +153,13 @@ struct basic_ostream_formatter : formatter<basic_string_view<Char>, Char> {
 
 using ostream_formatter = basic_ostream_formatter<char>;
 
-template <typename T>
-struct formatter<detail::streamed_view<T>> : ostream_formatter {
+template <typename T, typename Char>
+struct formatter<detail::streamed_view<T>, Char>
+    : basic_ostream_formatter<Char> {
   template <typename OutputIt>
   auto format(detail::streamed_view<T> view,
-              basic_format_context<OutputIt, char>& ctx) const -> OutputIt {
-    return ostream_formatter::format(view.value, ctx);
+              basic_format_context<OutputIt, Char>& ctx) const -> OutputIt {
+    return basic_ostream_formatter<Char>::format(view.value, ctx);
   }
 };
 
@@ -175,6 +187,13 @@ struct fallback_formatter<T, Char, enable_if_t<is_streamable<T, Char>::value>>
   using basic_ostream_formatter<Char>::format;
 };
 
+inline void vprint_directly(std::ostream& os, string_view format_str,
+                            format_args args) {
+  auto buffer = memory_buffer();
+  detail::vformat_to(buffer, format_str, args);
+  detail::write_buffer(os, buffer);
+}
+
 }  // namespace detail
 
 FMT_MODULE_EXPORT template <typename Char>
@@ -183,6 +202,7 @@ void vprint(std::basic_ostream<Char>& os,
             basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   auto buffer = basic_memory_buffer<Char>();
   detail::vformat_to(buffer, format_str, args);
+  if (detail::write_ostream_unicode(os, {buffer.data(), buffer.size()})) return;
   detail::write_buffer(os, buffer);
 }
 
@@ -197,7 +217,11 @@ void vprint(std::basic_ostream<Char>& os,
  */
 FMT_MODULE_EXPORT template <typename... T>
 void print(std::ostream& os, format_string<T...> fmt, T&&... args) {
-  vprint(os, fmt, fmt::make_format_args(args...));
+  const auto& vargs = fmt::make_format_args(args...);
+  if (detail::is_utf8())
+    vprint(os, fmt, vargs);
+  else
+    detail::vprint_directly(os, fmt, vargs);
 }
 
 FMT_MODULE_EXPORT
diff --git a/src/fmt/ranges.h b/src/fmt/ranges.h
index 10429fc8ed..dea7d60dd6 100644
--- a/src/fmt/ranges.h
+++ b/src/fmt/ranges.h
@@ -270,8 +270,8 @@ template <typename Range>
 using uncvref_type = remove_cvref_t<range_reference_type<Range>>;
 
 template <typename Range>
-using uncvref_first_type = remove_cvref_t<
-    decltype(std::declval<range_reference_type<Range>>().first)>;
+using uncvref_first_type =
+    remove_cvref_t<decltype(std::declval<range_reference_type<Range>>().first)>;
 
 template <typename Range>
 using uncvref_second_type = remove_cvref_t<
@@ -326,18 +326,37 @@ struct formatter<TupleT, Char,
                  enable_if_t<fmt::is_tuple_like<TupleT>::value &&
                              fmt::is_tuple_formattable<TupleT, Char>::value>> {
  private:
+  basic_string_view<Char> separator_ = detail::string_literal<Char, ',', ' '>{};
+  basic_string_view<Char> opening_bracket_ =
+      detail::string_literal<Char, '('>{};
+  basic_string_view<Char> closing_bracket_ =
+      detail::string_literal<Char, ')'>{};
+
   // C++11 generic lambda for format().
   template <typename FormatContext> struct format_each {
     template <typename T> void operator()(const T& v) {
-      if (i > 0) out = detail::write_delimiter(out);
+      if (i > 0) out = detail::copy_str<Char>(separator, out);
       out = detail::write_range_entry<Char>(out, v);
       ++i;
     }
     int i;
     typename FormatContext::iterator& out;
+    basic_string_view<Char> separator;
   };
 
  public:
+  FMT_CONSTEXPR formatter() {}
+
+  FMT_CONSTEXPR void set_separator(basic_string_view<Char> sep) {
+    separator_ = sep;
+  }
+
+  FMT_CONSTEXPR void set_brackets(basic_string_view<Char> open,
+                                  basic_string_view<Char> close) {
+    opening_bracket_ = open;
+    closing_bracket_ = close;
+  }
+
   template <typename ParseContext>
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     return ctx.begin();
@@ -347,9 +366,9 @@ struct formatter<TupleT, Char,
   auto format(const TupleT& values, FormatContext& ctx) const
       -> decltype(ctx.out()) {
     auto out = ctx.out();
-    *out++ = '(';
-    detail::for_each(values, format_each<FormatContext>{0, out});
-    *out++ = ')';
+    out = detail::copy_str<Char>(opening_bracket_, out);
+    detail::for_each(values, format_each<FormatContext>{0, out, separator_});
+    out = detail::copy_str<Char>(closing_bracket_, out);
     return out;
   }
 };
@@ -357,9 +376,8 @@ struct formatter<TupleT, Char,
 template <typename T, typename Char> struct is_range {
   static constexpr const bool value =
       detail::is_range_<T>::value && !detail::is_std_string_like<T>::value &&
-      !detail::is_map<T>::value &&
       !std::is_convertible<T, std::basic_string<Char>>::value &&
-      !std::is_constructible<detail::std_string_view<Char>, T>::value;
+      !std::is_convertible<T, detail::std_string_view<Char>>::value;
 };
 
 namespace detail {
@@ -390,40 +408,88 @@ using range_formatter_type = conditional_t<
 template <typename R>
 using maybe_const_range =
     conditional_t<has_const_begin_end<R>::value, const R, R>;
+
+// Workaround a bug in MSVC 2015 and earlier.
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1910
+template <typename R, typename Char>
+struct is_formattable_delayed
+    : disjunction<
+          is_formattable<uncvref_type<maybe_const_range<R>>, Char>,
+          has_fallback_formatter<uncvref_type<maybe_const_range<R>>, Char>> {};
+#endif
+
 }  // namespace detail
 
-template <typename R, typename Char>
-struct formatter<
-    R, Char,
-    enable_if_t<
-        conjunction<fmt::is_range<R, Char>
-// Workaround a bug in MSVC 2017 and earlier.
-#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1920
-        ,
-        disjunction<
-          is_formattable<detail::uncvref_type<detail::maybe_const_range<R>>,
-                         Char>,
-          detail::has_fallback_formatter<
-             detail::uncvref_type<detail::maybe_const_range<R>>, Char>
-        >
-#endif
-        >::value
-        >> {
+template <typename T, typename Char, typename Enable = void>
+struct range_formatter;
 
-  using range_type = detail::maybe_const_range<R>;
-  using formatter_type =
-      detail::range_formatter_type<Char, detail::uncvref_type<range_type>>;
-  formatter_type underlying_;
+template <typename T, typename Char>
+struct range_formatter<
+    T, Char,
+    enable_if_t<conjunction<
+        std::is_same<T, remove_cvref_t<T>>,
+        disjunction<is_formattable<T, Char>,
+                    detail::has_fallback_formatter<T, Char>>>::value>> {
+ private:
+  detail::range_formatter_type<Char, T> underlying_;
   bool custom_specs_ = false;
+  basic_string_view<Char> separator_ = detail::string_literal<Char, ',', ' '>{};
+  basic_string_view<Char> opening_bracket_ =
+      detail::string_literal<Char, '['>{};
+  basic_string_view<Char> closing_bracket_ =
+      detail::string_literal<Char, ']'>{};
+
+  template <class U>
+  FMT_CONSTEXPR static auto maybe_set_debug_format(U& u, int)
+      -> decltype(u.set_debug_format()) {
+    u.set_debug_format();
+  }
+
+  template <class U>
+  FMT_CONSTEXPR static void maybe_set_debug_format(U&, ...) {}
+
+  FMT_CONSTEXPR void maybe_set_debug_format() {
+    maybe_set_debug_format(underlying_, 0);
+  }
+
+ public:
+  FMT_CONSTEXPR range_formatter() {}
+
+  FMT_CONSTEXPR auto underlying() -> detail::range_formatter_type<Char, T>& {
+    return underlying_;
+  }
+
+  FMT_CONSTEXPR void set_separator(basic_string_view<Char> sep) {
+    separator_ = sep;
+  }
+
+  FMT_CONSTEXPR void set_brackets(basic_string_view<Char> open,
+                                  basic_string_view<Char> close) {
+    opening_bracket_ = open;
+    closing_bracket_ = close;
+  }
 
   template <typename ParseContext>
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     auto it = ctx.begin();
     auto end = ctx.end();
-    if (it == end || *it == '}') return it;
+    if (it == end || *it == '}') {
+      maybe_set_debug_format();
+      return it;
+    }
+
+    if (*it == 'n') {
+      set_brackets({}, {});
+      ++it;
+    }
+
+    if (*it == '}') {
+      maybe_set_debug_format();
+      return it;
+    }
 
     if (*it != ':')
-      FMT_THROW(format_error("no top-level range formatters supported"));
+      FMT_THROW(format_error("no other top-level range formatters supported"));
 
     custom_specs_ = true;
     ++it;
@@ -431,75 +497,100 @@ struct formatter<
     return underlying_.parse(ctx);
   }
 
-  template <typename FormatContext>
-  auto format(range_type& range, FormatContext& ctx) const
-      -> decltype(ctx.out()) {
-    Char prefix = detail::is_set<R>::value ? '{' : '[';
-    Char postfix = detail::is_set<R>::value ? '}' : ']';
+  template <typename R, class FormatContext>
+  auto format(R&& range, FormatContext& ctx) const -> decltype(ctx.out()) {
     detail::range_mapper<buffer_context<Char>> mapper;
     auto out = ctx.out();
-    *out++ = prefix;
+    out = detail::copy_str<Char>(opening_bracket_, out);
     int i = 0;
     auto it = detail::range_begin(range);
     auto end = detail::range_end(range);
     for (; it != end; ++it) {
-      if (i > 0) out = detail::write_delimiter(out);
-      if (custom_specs_) {
-        ctx.advance_to(out);
-        out = underlying_.format(mapper.map(*it), ctx);
-      } else {
-        out = detail::write_range_entry<Char>(out, *it);
-      }
+      if (i > 0) out = detail::copy_str<Char>(separator_, out);
+      ;
+      ctx.advance_to(out);
+      out = underlying_.format(mapper.map(*it), ctx);
       ++i;
     }
-    *out++ = postfix;
+    out = detail::copy_str<Char>(closing_bracket_, out);
     return out;
   }
 };
 
-template <typename T, typename Char>
-struct formatter<
-    T, Char,
-    enable_if_t<conjunction<detail::is_map<T>
-// Workaround a bug in MSVC 2017 and earlier.
-#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1920
-        ,
-        disjunction<
-          is_formattable<detail::uncvref_first_type<T>, Char>,
-          detail::has_fallback_formatter<detail::uncvref_first_type<T>, Char>
-        >,
-        disjunction<
-          is_formattable<detail::uncvref_second_type<T>, Char>,
-          detail::has_fallback_formatter<detail::uncvref_second_type<T>, Char>
-        >
-#endif
-    >::value
-    >> {
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return ctx.begin();
+enum class range_format { disabled, map, set, sequence, string, debug_string };
+
+namespace detail {
+template <typename T> struct range_format_kind_ {
+  static constexpr auto value = std::is_same<range_reference_type<T>, T>::value
+                                    ? range_format::disabled
+                                : is_map<T>::value ? range_format::map
+                                : is_set<T>::value ? range_format::set
+                                                   : range_format::sequence;
+};
+
+template <range_format K, typename R, typename Char, typename Enable = void>
+struct range_default_formatter;
+
+template <range_format K>
+using range_format_constant = std::integral_constant<range_format, K>;
+
+template <range_format K, typename R, typename Char>
+struct range_default_formatter<
+    K, R, Char,
+    enable_if_t<(K == range_format::sequence || K == range_format::map ||
+                 K == range_format::set)>> {
+  using range_type = detail::maybe_const_range<R>;
+  range_formatter<detail::uncvref_type<range_type>, Char> underlying_;
+
+  FMT_CONSTEXPR range_default_formatter() { init(range_format_constant<K>()); }
+
+  FMT_CONSTEXPR void init(range_format_constant<range_format::set>) {
+    underlying_.set_brackets(detail::string_literal<Char, '{'>{},
+                             detail::string_literal<Char, '}'>{});
   }
 
-  template <
-      typename FormatContext, typename U,
-      FMT_ENABLE_IF(
-          std::is_same<U, conditional_t<detail::has_const_begin_end<T>::value,
-                                        const T, T>>::value)>
-  auto format(U& map, FormatContext& ctx) const -> decltype(ctx.out()) {
-    auto out = ctx.out();
-    *out++ = '{';
-    int i = 0;
-    for (const auto& item : map) {
-      if (i > 0) out = detail::write_delimiter(out);
-      out = detail::write_range_entry<Char>(out, item.first);
-      *out++ = ':';
-      *out++ = ' ';
-      out = detail::write_range_entry<Char>(out, item.second);
-      ++i;
-    }
-    *out++ = '}';
-    return out;
+  FMT_CONSTEXPR void init(range_format_constant<range_format::map>) {
+    underlying_.set_brackets(detail::string_literal<Char, '{'>{},
+                             detail::string_literal<Char, '}'>{});
+    underlying_.underlying().set_brackets({}, {});
+    underlying_.underlying().set_separator(
+        detail::string_literal<Char, ':', ' '>{});
   }
+
+  FMT_CONSTEXPR void init(range_format_constant<range_format::sequence>) {}
+
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return underlying_.parse(ctx);
+  }
+
+  template <typename FormatContext>
+  auto format(range_type& range, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    return underlying_.format(range, ctx);
+  }
+};
+}  // namespace detail
+
+template <typename T, typename Char, typename Enable = void>
+struct range_format_kind
+    : conditional_t<
+          is_range<T, Char>::value, detail::range_format_kind_<T>,
+          std::integral_constant<range_format, range_format::disabled>> {};
+
+template <typename R, typename Char>
+struct formatter<
+    R, Char,
+    enable_if_t<conjunction<bool_constant<range_format_kind<R, Char>::value !=
+                                          range_format::disabled>
+// Workaround a bug in MSVC 2015 and earlier.
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1910
+                            ,
+                            detail::is_formattable_delayed<R, Char>
+#endif
+                            >::value>>
+    : detail::range_default_formatter<range_format_kind<R, Char>::value, R,
+                                      Char> {
 };
 
 template <typename Char, typename... T> struct tuple_join_view : detail::view {
diff --git a/src/fmt/std.h b/src/fmt/std.h
index 227f484112..41d2b2838b 100644
--- a/src/fmt/std.h
+++ b/src/fmt/std.h
@@ -57,10 +57,6 @@ inline void write_escaped_path<std::filesystem::path::value_type>(
 
 }  // namespace detail
 
-#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1920
-// For MSVC 2017 and earlier using the partial specialization
-// would cause an ambiguity error, therefore we provide it only
-// conditionally.
 template <typename Char>
 struct formatter<std::filesystem::path, Char>
     : formatter<basic_string_view<Char>> {
@@ -73,7 +69,6 @@ struct formatter<std::filesystem::path, Char>
         basic_string_view<Char>(quoted.data(), quoted.size()), ctx);
   }
 };
-#endif
 FMT_END_NAMESPACE
 #endif
 
diff --git a/src/fmt/xchar.h b/src/fmt/xchar.h
index 2865b76efc..3b5bc15ca0 100644
--- a/src/fmt/xchar.h
+++ b/src/fmt/xchar.h
@@ -9,7 +9,6 @@
 #define FMT_XCHAR_H_
 
 #include <cwchar>
-#include <tuple>
 
 #include "format.h"
 
@@ -30,9 +29,11 @@ using wmemory_buffer = basic_memory_buffer<wchar_t>;
 #if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
 // Workaround broken conversion on older gcc.
 template <typename... Args> using wformat_string = wstring_view;
+inline auto runtime(wstring_view s) -> wstring_view { return s; }
 #else
 template <typename... Args>
 using wformat_string = basic_format_string<wchar_t, type_identity_t<Args>...>;
+inline auto runtime(wstring_view s) -> basic_runtime<wchar_t> { return {{s}}; }
 #endif
 
 template <> struct is_char<wchar_t> : std::true_type {};
@@ -82,20 +83,16 @@ auto vformat(basic_string_view<Char> format_str,
   return to_string(buffer);
 }
 
-#if !FMT_GCC_VERSION || FMT_GCC_VERSION >= 409
-template <typename... Args>
-using wformat_string = basic_format_string<wchar_t, type_identity_t<Args>...>;
-#endif
-
 template <typename... T>
 auto format(wformat_string<T...> fmt, T&&... args) -> std::wstring {
-  return vformat(fmt, fmt::make_wformat_args(args...));
+  return vformat(fmt::wstring_view(fmt), fmt::make_wformat_args(args...));
 }
 
 // Pass char_t as a default template parameter instead of using
 // std::basic_string<char_t<S>> to reduce the symbol size.
 template <typename S, typename... Args, typename Char = char_t<S>,
-          FMT_ENABLE_IF(!std::is_same<Char, char>::value)>
+          FMT_ENABLE_IF(!std::is_same<Char, char>::value &&
+                        !std::is_same<Char, wchar_t>::value)>
 auto format(const S& format_str, Args&&... args) -> std::basic_string<Char> {
   return vformat(detail::to_string_view(format_str),
                  fmt::make_format_args<buffer_context<Char>>(args...));

From b6ce6755d907d2916ff8c1626ffad401f4f0f6ec Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Aug 2022 16:13:00 -0400
Subject: [PATCH 345/443] add Atom::get_style() method

---
 src/atom.cpp | 15 +++++++++++++++
 src/atom.h   |  1 +
 src/info.cpp |  2 +-
 3 files changed, 17 insertions(+), 1 deletion(-)

diff --git a/src/atom.cpp b/src/atom.cpp
index 085b76def5..66552c5508 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -760,6 +760,21 @@ void Atom::setup()
   if (sortfreq > 0) setup_sort_bins();
 }
 
+/* ---------------------------------------------------------------------- */
+
+std::string Atom::get_style()
+{
+  std::string retval = atom_style;
+  if (retval == "hybrid") {
+    auto avec_hybrid = dynamic_cast<AtomVecHybrid *>(avec);
+    for (int i = 0; i < avec_hybrid->nstyles; i++) {
+      retval += ' ';
+      retval += avec_hybrid->keywords[i];
+    }
+  }
+  return retval;
+}
+
 /* ----------------------------------------------------------------------
    return ptr to AtomVec class if matches style or to matching hybrid sub-class
    return nullptr if no match
diff --git a/src/atom.h b/src/atom.h
index 399ad5023c..837711d439 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -311,6 +311,7 @@ class Atom : protected Pointers {
   void init();
   void setup();
 
+  std::string get_style();
   AtomVec *style_match(const char *);
   void modify_params(int, char **);
   void tag_check();
diff --git a/src/info.cpp b/src/info.cpp
index dc59bdadee..a93c57780e 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -402,7 +402,7 @@ void Info::command(int narg, char **arg)
   if (flags & SYSTEM) {
     fputs("\nSystem information:\n",out);
     fmt::print(out,"Units         = {}\n", update->unit_style);
-    fmt::print(out,"Atom style    = {}\n", atom->atom_style);
+    fmt::print(out,"Atom style    = {}\n", atom->get_style());
     fmt::print(out,"Atom map      = {}\n", mapstyles[atom->map_style]);
     if (atom->molecular != Atom::ATOMIC) {
       const char *msg;

From 266cb24bb3b0c97f49967dc06b5dd4c8907f9314 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Aug 2022 16:19:02 -0400
Subject: [PATCH 346/443] improve error messages in set command

---
 src/set.cpp | 206 +++++++++++++++++++++++++++-------------------------
 1 file changed, 108 insertions(+), 98 deletions(-)

diff --git a/src/set.cpp b/src/set.cpp
index 2843281d78..74ba370b29 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -61,8 +61,8 @@ void Set::command(int narg, char **arg)
   if (domain->box_exist == 0)
     error->all(FLERR,"Set command before simulation box is defined");
   if (atom->natoms == 0)
-    error->all(FLERR,"Set command with no atoms existing");
-  if (narg < 3) error->all(FLERR,"Illegal set command");
+    error->all(FLERR,"Set command on system without atoms");
+  if (narg < 4) error->all(FLERR,"Illegal set command: need at least four arguments");
 
   // style and ID info
 
@@ -71,7 +71,7 @@ void Set::command(int narg, char **arg)
   else if (strcmp(arg[0],"type") == 0) style = TYPE_SELECT;
   else if (strcmp(arg[0],"group") == 0) style = GROUP_SELECT;
   else if (strcmp(arg[0],"region") == 0) style = REGION_SELECT;
-  else error->all(FLERR,"Illegal set command");
+  else error->all(FLERR,"Unknown set command style: {}", arg[0]);
 
   id = utils::strdup(arg[1]);
   select = nullptr;
@@ -91,125 +91,125 @@ void Set::command(int narg, char **arg)
     origarg = iarg;
 
     if (strcmp(arg[iarg],"type") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set type", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       set(TYPE);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"type/fraction") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/fraction", error);
       newtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
       if (newtype <= 0 || newtype > atom->ntypes)
-        error->all(FLERR,"Invalid value in set command");
+        error->all(FLERR,"Invalid type value {} in set type/fraction command", newtype);
       if (fraction < 0.0 || fraction > 1.0)
-        error->all(FLERR,"Invalid value in set command");
+        error->all(FLERR,"Invalid fraction value {} in set type/fraction command", fraction);
       if (ivalue <= 0)
-        error->all(FLERR,"Invalid random number seed in set command");
+        error->all(FLERR,"Invalid random number seed {} in set type/fraction command", ivalue);
       setrandom(TYPE_FRACTION);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"type/ratio") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/ratio", error);
       newtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
       if (newtype <= 0 || newtype > atom->ntypes)
-        error->all(FLERR,"Invalid value in set command");
+        error->all(FLERR,"Invalid type value {} in set type/ratio command", newtype);
       if (fraction < 0.0 || fraction > 1.0)
-        error->all(FLERR,"Invalid value in set command");
+        error->all(FLERR,"Invalid fraction value {} in set type/ratio command", fraction);
       if (ivalue <= 0)
-        error->all(FLERR,"Invalid random number seed in set command");
+        error->all(FLERR,"Invalid random number seed {} in set type/ratio command", ivalue);
       setrandom(TYPE_RATIO);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"type/subset") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/subset", error);
       newtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       nsubset = utils::bnumeric(FLERR,arg[iarg+2],false,lmp);
       ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
       if (newtype <= 0 || newtype > atom->ntypes)
-        error->all(FLERR,"Invalid value in set command");
+        error->all(FLERR,"Invalid type value {} in set type/subset command", newtype);
       if (nsubset < 0)
-        error->all(FLERR,"Invalid value in set command");
+        error->all(FLERR,"Invalid subset size {} in set type/subset command", nsubset);
       if (ivalue <= 0)
-        error->all(FLERR,"Invalid random number seed in set command");
+        error->all(FLERR,"Invalid random number seed {} in set type/subset command", ivalue);
       setrandom(TYPE_SUBSET);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"mol") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set mol", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->molecule_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(MOLECULE);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"x") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set x", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(X);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"y") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set y", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(Y);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"z") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set z", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(Z);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"vx") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set vx", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(VX);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"vy") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set vy", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(VY);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"vz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set vz", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(VZ);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"charge") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set charge", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->q_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(CHARGE);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"mass") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set mass", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->rmass_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(MASS);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"shape") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set shape", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
@@ -217,30 +217,30 @@ void Set::command(int narg, char **arg)
       if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3);
       else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (!atom->ellipsoid_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(SHAPE);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"length") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set length", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->line_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(LENGTH);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"tri") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set tri", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->tri_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(TRI);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"dipole") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set dipole", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
@@ -248,16 +248,16 @@ void Set::command(int narg, char **arg)
       if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3);
       else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (!atom->mu_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(DIPOLE);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"dipole/random") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "set dipole/random", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       dvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       if (!atom->mu_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0)
         error->all(FLERR,"Invalid random number seed in set command");
       if (dvalue <= 0.0)
@@ -294,7 +294,7 @@ void Set::command(int narg, char **arg)
       iarg += 3;
 
     } else if (strcmp(arg[iarg],"quat") == 0) {
-      if (iarg+5 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "set quat", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
@@ -304,41 +304,41 @@ void Set::command(int narg, char **arg)
       if (utils::strmatch(arg[iarg+4],"^v_")) varparse(arg[iarg+4],4);
       else wvalue = utils::numeric(FLERR,arg[iarg+4],false,lmp);
       if (!atom->ellipsoid_flag && !atom->tri_flag && !atom->body_flag && !atom->quat_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(QUAT);
       iarg += 5;
 
     } else if (strcmp(arg[iarg],"quat/random") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set quat/random", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->ellipsoid_flag && !atom->tri_flag && !atom->body_flag && !atom->quat_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0)
         error->all(FLERR,"Invalid random number seed in set command");
       setrandom(QUAT_RANDOM);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"theta") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set theta", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = DEG2RAD * utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->line_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(THETA);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"theta/random") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set theta/random", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->line_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0)
         error->all(FLERR,"Invalid random number seed in set command");
       set(THETA_RANDOM);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"angmom") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set angmom", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
@@ -346,12 +346,12 @@ void Set::command(int narg, char **arg)
       if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3);
       else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (!atom->angmom_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(ANGMOM);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"omega") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set omega", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
@@ -359,26 +359,35 @@ void Set::command(int narg, char **arg)
       if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3);
       else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (!atom->omega_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(OMEGA);
       iarg += 4;
 
-    } else if (strcmp(arg[iarg],"diameter") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+    } else if (strcmp(arg[iarg],"radius/atom") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set radius/atom", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->radius_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
+      set(RADIUS_ATOM);
+      iarg += 2;
+
+    } else if (strcmp(arg[iarg],"diameter") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set diameter", error);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
+      else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
+      if (!atom->radius_flag)
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(DIAMETER);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"density") == 0 ||
                (strcmp(arg[iarg],"density/disc") == 0)) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set density", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->rmass_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (dvalue <= 0.0) error->all(FLERR,"Invalid density in set command");
       discflag = 0;
       if (strcmp(arg[iarg],"density/disc") == 0) {
@@ -390,17 +399,17 @@ void Set::command(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"volume") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set volume", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->vfrac_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (dvalue <= 0.0) error->all(FLERR,"Invalid volume in set command");
       set(VOLUME);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"image") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set image", error);
       ximageflag = yimageflag = zimageflag = 0;
       if (strcmp(arg[iarg+1],"NULL") != 0) {
         ximageflag = 1;
@@ -430,74 +439,74 @@ void Set::command(int narg, char **arg)
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"bond") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set bond", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->avec->bonds_allow == 0)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0 || ivalue > atom->nbondtypes)
         error->all(FLERR,"Invalid value in set command");
       topology(BOND);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"angle") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set angle", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->avec->angles_allow == 0)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0 || ivalue > atom->nangletypes)
         error->all(FLERR,"Invalid value in set command");
       topology(ANGLE);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"dihedral") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set dihedral", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->avec->dihedrals_allow == 0)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0 || ivalue > atom->ndihedraltypes)
         error->all(FLERR,"Invalid value in set command");
       topology(DIHEDRAL);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"improper") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set improper", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->avec->impropers_allow == 0)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0 || ivalue > atom->nimpropertypes)
         error->all(FLERR,"Invalid value in set command");
       topology(IMPROPER);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"sph/e") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set sph/e", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->esph_flag)
-        error->all(FLERR,"Cannot set meso/e for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(SPH_E);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"sph/cv") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set sph/cv", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->cv_flag)
-            error->all(FLERR,"Cannot set meso/cv for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(SPH_CV);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"sph/rho") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set sph/rho", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->rho_flag)
-        error->all(FLERR,"Cannot set meso/rho for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(SPH_RHO);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"edpd/temp") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set edpd/temp", error);
       if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
       else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else {
@@ -505,12 +514,12 @@ void Set::command(int narg, char **arg)
         if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
       }
       if (!atom->edpd_flag)
-        error->all(FLERR,"Cannot set edpd/temp for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(EDPD_TEMP);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"edpd/cv") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set edpd/cv", error);
       if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
       else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else {
@@ -518,12 +527,12 @@ void Set::command(int narg, char **arg)
         if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
       }
       if (!atom->edpd_flag)
-        error->all(FLERR,"Cannot set edpd/cv for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(EDPD_CV);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"cc") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "set cc", error);
       if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
       else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else {
@@ -532,31 +541,30 @@ void Set::command(int narg, char **arg)
         if (cc_index < 1) error->all(FLERR,"Illegal set command");
       }
       if (!atom->tdpd_flag)
-        error->all(FLERR,"Cannot set cc for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(CC);
       iarg += 3;
 
     } else if (strcmp(arg[iarg],"smd/mass/density") == 0) {
-          if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+          if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set smd/mass/density", error);
           if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
           else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
           if (!atom->smd_flag)
-            error->all(FLERR,"Cannot set smd/mass/density for this atom style");
+            error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
           set(SMD_MASS_DENSITY);
           iarg += 2;
 
     } else if (strcmp(arg[iarg],"smd/contact/radius") == 0) {
-          if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+          if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set smd/contact/radius", error);
           if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
           else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
           if (!atom->smd_flag)
-            error->all(FLERR,"Cannot set smd/contact/radius "
-                       "for this atom style");
+            error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
           set(SMD_CONTACT_RADIUS);
           iarg += 2;
 
     } else if (strcmp(arg[iarg],"dpd/theta") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set dpd/theta", error);
       if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
       else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else {
@@ -564,12 +572,12 @@ void Set::command(int narg, char **arg)
         if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
       }
       if (!atom->dpd_flag)
-        error->all(FLERR,"Cannot set dpd/theta for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(DPDTHETA);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"epsilon") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set epsilon", error);
       if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
       else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else {
@@ -577,7 +585,7 @@ void Set::command(int narg, char **arg)
         if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
       }
       if (!atom->dielectric_flag)
-        error->all(FLERR,"Cannot set epsilon for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(EPSILON);
       iarg += 2;
 
@@ -588,16 +596,17 @@ void Set::command(int narg, char **arg)
       int flag,cols;
       ArgInfo argi(arg[iarg],ArgInfo::DNAME|ArgInfo::INAME);
       const char *pname = argi.get_name();
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set", error);
       index_custom = atom->find_custom(argi.get_name(),flag,cols);
-      if (index_custom < 0) error->all(FLERR,"Custom property {} does not exist",pname);
+      if (index_custom < 0)
+        error->all(FLERR,"Set keyword or custom property {} does not exist",pname);
 
       switch (argi.get_type()) {
 
       case ArgInfo::INAME:
         if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
         else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-        if (flag != 0) error->all(FLERR,"Custom property {} is not integer",pname);
+        if (flag != 0) error->all(FLERR,"Set command custom property {} is not integer",pname);
 
         if (argi.get_dim() == 0) {
           if (cols > 0)
@@ -621,14 +630,15 @@ void Set::command(int narg, char **arg)
 
         if (argi.get_dim() == 0) {
           if (cols > 0)
-            error->all(FLERR,"Set command custom floating-point property is not a vector");
+            error->all(FLERR,"Set command custom double property {} is not a vector",pname);
           set(DVEC);
         } else if (argi.get_dim() == 1) {
           if (cols == 0)
-            error->all(FLERR,"Set command custom floating-point property is not an array");
+            error->all(FLERR,"Set command custom double property {} is not an array",pname);
           icol_custom = argi.get_index1();
           if (icol_custom <= 0 || icol_custom > cols)
-            error->all(FLERR,"Set command per-atom custom integer array is accessed out-of-range");
+            error->all(FLERR,"Set command per-atom custom double array {} is "
+                       "accessed out-of-range",pname);
           set(DARRAY);
         } else error->all(FLERR,"Illegal set command");
         break;
@@ -657,8 +667,8 @@ void Set::command(int narg, char **arg)
 
   // free local memory
 
-  delete [] id;
-  delete [] select;
+  delete[] id;
+  delete[] select;
 }
 
 /* ----------------------------------------------------------------------
@@ -668,7 +678,7 @@ void Set::command(int narg, char **arg)
 
 void Set::selection(int n)
 {
-  delete [] select;
+  delete[] select;
   select = new int[n];
   int nlo,nhi;
 
@@ -1457,9 +1467,9 @@ void Set::varparse(const char *name, int m)
   int ivar = input->variable->find(name+2);
 
   if (ivar < 0)
-    error->all(FLERR,"Variable name for set command does not exist");
+    error->all(FLERR,"Variable name {} for set command does not exist", name);
   if (!input->variable->atomstyle(ivar))
-    error->all(FLERR,"Variable for set command is invalid style");
+    error->all(FLERR,"Variable {} for set command is invalid style", name);
 
   if (m == 1) {
     varflag1 = 1; ivar1 = ivar;

From 42ef22619a0b4bdaa5b6bba1460d201c999c7334 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Aug 2022 16:19:28 -0400
Subject: [PATCH 347/443] add unit test for set and compute property/atom

---
 unittest/commands/CMakeLists.txt        |   4 +
 unittest/commands/test_set_property.cpp | 193 ++++++++++++++++++++++++
 2 files changed, 197 insertions(+)
 create mode 100644 unittest/commands/test_set_property.cpp

diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt
index deeee00f71..297bd11054 100644
--- a/unittest/commands/CMakeLists.txt
+++ b/unittest/commands/CMakeLists.txt
@@ -29,6 +29,10 @@ add_executable(test_delete_atoms test_delete_atoms.cpp)
 target_link_libraries(test_delete_atoms PRIVATE lammps GTest::GMock)
 add_test(NAME DeleteAtoms COMMAND test_delete_atoms)
 
+add_executable(test_set_property test_set_property.cpp)
+target_link_libraries(test_set_property PRIVATE lammps GTest::GMock)
+add_test(NAME SetProperty COMMAND test_set_property)
+
 add_executable(test_variables test_variables.cpp)
 target_link_libraries(test_variables PRIVATE lammps GTest::GMock)
 add_test(NAME Variables COMMAND test_variables)
diff --git a/unittest/commands/test_set_property.cpp b/unittest/commands/test_set_property.cpp
new file mode 100644
index 0000000000..7803c99d5f
--- /dev/null
+++ b/unittest/commands/test_set_property.cpp
@@ -0,0 +1,193 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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 "lammps.h"
+
+#include "atom.h"
+#include "compute.h"
+#include "domain.h"
+#include "math_const.h"
+
+#include "../testing/core.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+using LAMMPS_NS::MathConst::MY_PI;
+using LAMMPS_NS::utils::split_words;
+
+namespace LAMMPS_NS {
+using ::testing::ContainsRegex;
+using ::testing::ExitedWithCode;
+using ::testing::StrEq;
+
+class SetTest : public LAMMPSTest {
+protected:
+    Atom *atom;
+    Domain *domain;
+    void SetUp() override
+    {
+        testbinary = "SetTest";
+        args       = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"};
+        LAMMPSTest::SetUp();
+        atom   = lmp->atom;
+        domain = lmp->domain;
+    }
+
+    void TearDown() override { LAMMPSTest::TearDown(); }
+
+    void atomic_system(const std::string &atom_style, const std::string units = "real")
+    {
+        BEGIN_HIDE_OUTPUT();
+        command("atom_style " + atom_style);
+        command("atom_modify map array");
+        command("units " + units);
+        command("lattice sc 1.0 origin 0.125 0.125 0.125");
+        command("region box block 0 2 0 2 0 2");
+        command("create_box 8 box");
+        command("create_atoms 1 box");
+        command("mass * 1.0");
+        command("region left block 0.0 1.0 INF INF INF INF");
+        command("region right block 1.0 2.0 INF INF INF INF");
+        command("region top block INF INF 0.0 1.0 INF INF");
+        command("region bottom block INF INF 1.0 2.0 INF INF");
+        command("region front block INF INF INF INF 0.0 1.0");
+        command("region back block INF INF INF 1.0 2.0 INF");
+        command("group top region top");
+        command("group bottom region bottom");
+        END_HIDE_OUTPUT();
+    }
+};
+
+TEST_F(SetTest, NoBoxNoAtoms)
+{
+    ASSERT_EQ(atom->natoms, 0);
+    ASSERT_EQ(domain->box_exist, 0);
+    TEST_FAILURE(".*ERROR: Set command before simulation box is.*", command("set type 1 x 0.0"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 1 box");
+    END_HIDE_OUTPUT();
+    TEST_FAILURE(".*ERROR: Set command on system without atoms.*", command("set type 1 x 0.0"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("create_atoms 1 single 0.5 0.5 0.5");
+    END_HIDE_OUTPUT();
+    TEST_FAILURE(".*ERROR: Illegal set command: need at least four.*", command("set type 1 x"););
+    TEST_FAILURE(".*ERROR: Unknown set command style: xxx.*", command("set xxx 1 x 0.0"););
+    TEST_FAILURE(".*ERROR: Set keyword or custom property yyy does not exist.*",
+                 command("set type 1 yyy 0.0"););
+}
+
+TEST_F(SetTest, StylesTypes)
+{
+    atomic_system("molecular");
+    ASSERT_EQ(atom->natoms, 8);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set group all mol 1");
+    command("set group top type 2");
+    command("set region back type 3");
+    command("set region left mol 2");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(atom->type[0], 2);
+    ASSERT_EQ(atom->type[1], 2);
+    ASSERT_EQ(atom->type[2], 1);
+    ASSERT_EQ(atom->type[3], 1);
+    ASSERT_EQ(atom->type[4], 2);
+    ASSERT_EQ(atom->type[5], 2);
+    ASSERT_EQ(atom->type[6], 1);
+    ASSERT_EQ(atom->type[7], 1);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set mol 1 type 4");
+    command("set atom 4*7 type 5");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(atom->type[0], 2);
+    ASSERT_EQ(atom->type[1], 4);
+    ASSERT_EQ(atom->type[2], 1);
+    ASSERT_EQ(atom->type[3], 5);
+    ASSERT_EQ(atom->type[4], 5);
+    ASSERT_EQ(atom->type[5], 5);
+    ASSERT_EQ(atom->type[6], 5);
+    ASSERT_EQ(atom->type[7], 4);
+
+    BEGIN_HIDE_OUTPUT();
+    command("variable rev atom 9-id");
+    command("set group all type v_rev");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(atom->type[0], 8);
+    ASSERT_EQ(atom->type[1], 7);
+    ASSERT_EQ(atom->type[2], 6);
+    ASSERT_EQ(atom->type[3], 5);
+    ASSERT_EQ(atom->type[4], 4);
+    ASSERT_EQ(atom->type[5], 3);
+    ASSERT_EQ(atom->type[6], 2);
+    ASSERT_EQ(atom->type[7], 1);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set group all type 1");
+    command("set group all type/fraction 2 0.5 453246");
+    END_HIDE_OUTPUT();
+    int sum = 0;
+    for (int i = 0; i < 8; ++i)
+        sum += (atom->type[i] == 2) ? 1 : 0;
+    ASSERT_EQ(sum, 4);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set group all type 1");
+    command("set group all type/ratio 2 0.5 5784536");
+    END_HIDE_OUTPUT();
+    sum = 0;
+    for (int i = 0; i < 8; ++i)
+        sum += (atom->type[i] == 2) ? 1 : 0;
+    ASSERT_EQ(sum, 4);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set group all type 1");
+    command("set group all type/subset 2 4 784536");
+    END_HIDE_OUTPUT();
+    sum = 0;
+    for (int i = 0; i < 8; ++i)
+        sum += (atom->type[i] == 2) ? 1 : 0;
+    ASSERT_EQ(sum, 4);
+}
+} // namespace LAMMPS_NS
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
+
+    // handle arguments passed via environment variable
+    if (const char *var = getenv("TEST_ARGS")) {
+        std::vector<std::string> env = split_words(var);
+        for (auto arg : env) {
+            if (arg == "-v") {
+                verbose = true;
+            }
+        }
+    }
+
+    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
+
+    int rv = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return rv;
+}

From acf17b4851e5532f2f9db76962f5010d998a725d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Aug 2022 04:29:17 -0400
Subject: [PATCH 348/443] correct pair coeff mixing diagnostic for CLASS2 pair
 styles

---
 src/CLASS2/pair_lj_class2.cpp           | 1 +
 src/CLASS2/pair_lj_class2_coul_cut.cpp  | 1 +
 src/CLASS2/pair_lj_class2_coul_long.cpp | 1 +
 src/pair.cpp                            | 9 +++++++--
 4 files changed, 10 insertions(+), 2 deletions(-)

diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp
index f86ba3b035..d6348bafa7 100644
--- a/src/CLASS2/pair_lj_class2.cpp
+++ b/src/CLASS2/pair_lj_class2.cpp
@@ -513,6 +513,7 @@ double PairLJClass2::init_one(int i, int j)
         pow(sigma[j][j], 3.0) / (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0));
     sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0);
     cut[i][j] = mix_distance(cut[i][i], cut[j][j]);
+    did_mix = true;
   }
 
   lj1[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j], 9.0);
diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp
index c78d9a99e3..6b5ffe9e65 100644
--- a/src/CLASS2/pair_lj_class2_coul_cut.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp
@@ -277,6 +277,7 @@ double PairLJClass2CoulCut::init_one(int i, int j)
     sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0);
     cut_lj[i][j] = mix_distance(cut_lj[i][i], cut_lj[j][j]);
     cut_coul[i][j] = mix_distance(cut_coul[i][i], cut_coul[j][j]);
+    did_mix = true;
   }
 
   double cut = MAX(cut_lj[i][j], cut_coul[i][j]);
diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index 03b1378920..839586abcf 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -711,6 +711,7 @@ double PairLJClass2CoulLong::init_one(int i, int j)
         pow(sigma[j][j], 3.0) / (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0));
     sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0);
     cut_lj[i][j] = mix_distance(cut_lj[i][i], cut_lj[j][j]);
+    did_mix = true;
   }
 
   double cut = MAX(cut_lj[i][j], cut_coul);
diff --git a/src/pair.cpp b/src/pair.cpp
index 81f231bb31..c5aed7ee65 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -290,8 +290,13 @@ void Pair::init()
 
   if (!manybody_flag && (comm->me == 0)) {
     const int num_mixed_pairs = atom->ntypes * (atom->ntypes - 1) / 2;
-    utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {} mixing rule\n",
-                   mixed_count, num_mixed_pairs, mixing_rule_names[mix_flag]);
+    // CLASS2 always applies sixthpower mixing to epsilon/sigma
+    if (utils::strmatch(force->pair_style,"^lj/class2"))
+      utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {}/{} mixing rule\n",
+                     mixed_count, num_mixed_pairs, "sixthpower", mixing_rule_names[mix_flag]);
+    else
+      utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {} mixing rule\n",
+                     mixed_count, num_mixed_pairs, mixing_rule_names[mix_flag]);
   }
 }
 

From 335d155e6ba54d0d46482cd672a1de7f1a585118 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Aug 2022 13:24:51 -0400
Subject: [PATCH 349/443] need numpy

---
 .github/workflows/unittest-macos.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml
index 4c7f1316c4..aba0570f2b 100644
--- a/.github/workflows/unittest-macos.yml
+++ b/.github/workflows/unittest-macos.yml
@@ -41,6 +41,7 @@ jobs:
       working-directory: build
       run: |
         ccache -z
+        python3 -m pip install numpy
         python3 -m pip install pyyaml
         cmake -C ../cmake/presets/clang.cmake \
               -C ../cmake/presets/most.cmake \

From be844dd9b704811e810049ef71d8967474a31761 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Aug 2022 13:25:02 -0400
Subject: [PATCH 350/443] avoid file access issues on windows

---
 unittest/python/python-pizza.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/unittest/python/python-pizza.py b/unittest/python/python-pizza.py
index cf0aff2e5a..745816d8e1 100644
--- a/unittest/python/python-pizza.py
+++ b/unittest/python/python-pizza.py
@@ -120,6 +120,7 @@ class PythonDump(unittest.TestCase):
         self.lmp.command("dump 1 all custom 2 " + dumpfile + " id type mol q x y z vx vy vz")
         self.lmp.command("dump_modify 1 time yes units yes")
         self.lmp.command("run 4 post no")
+        self.lmp.command("undump 1")
         d = dump.dump(dumpfile)
         id1, id2 = d.minmax("id")
         self.assertEqual(id1,1)

From 4bcd43ff900a71f251a007cec164e7728105c3ce Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Aug 2022 04:29:17 -0400
Subject: [PATCH 351/443] correct pair coeff mixing diagnostic for CLASS2 pair
 styles

---
 src/CLASS2/pair_lj_class2.cpp           | 1 +
 src/CLASS2/pair_lj_class2_coul_cut.cpp  | 1 +
 src/CLASS2/pair_lj_class2_coul_long.cpp | 1 +
 src/pair.cpp                            | 9 +++++++--
 4 files changed, 10 insertions(+), 2 deletions(-)

diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp
index f86ba3b035..d6348bafa7 100644
--- a/src/CLASS2/pair_lj_class2.cpp
+++ b/src/CLASS2/pair_lj_class2.cpp
@@ -513,6 +513,7 @@ double PairLJClass2::init_one(int i, int j)
         pow(sigma[j][j], 3.0) / (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0));
     sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0);
     cut[i][j] = mix_distance(cut[i][i], cut[j][j]);
+    did_mix = true;
   }
 
   lj1[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j], 9.0);
diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp
index c78d9a99e3..6b5ffe9e65 100644
--- a/src/CLASS2/pair_lj_class2_coul_cut.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp
@@ -277,6 +277,7 @@ double PairLJClass2CoulCut::init_one(int i, int j)
     sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0);
     cut_lj[i][j] = mix_distance(cut_lj[i][i], cut_lj[j][j]);
     cut_coul[i][j] = mix_distance(cut_coul[i][i], cut_coul[j][j]);
+    did_mix = true;
   }
 
   double cut = MAX(cut_lj[i][j], cut_coul[i][j]);
diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index 03b1378920..839586abcf 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -711,6 +711,7 @@ double PairLJClass2CoulLong::init_one(int i, int j)
         pow(sigma[j][j], 3.0) / (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0));
     sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0);
     cut_lj[i][j] = mix_distance(cut_lj[i][i], cut_lj[j][j]);
+    did_mix = true;
   }
 
   double cut = MAX(cut_lj[i][j], cut_coul);
diff --git a/src/pair.cpp b/src/pair.cpp
index 81f231bb31..c5aed7ee65 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -290,8 +290,13 @@ void Pair::init()
 
   if (!manybody_flag && (comm->me == 0)) {
     const int num_mixed_pairs = atom->ntypes * (atom->ntypes - 1) / 2;
-    utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {} mixing rule\n",
-                   mixed_count, num_mixed_pairs, mixing_rule_names[mix_flag]);
+    // CLASS2 always applies sixthpower mixing to epsilon/sigma
+    if (utils::strmatch(force->pair_style,"^lj/class2"))
+      utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {}/{} mixing rule\n",
+                     mixed_count, num_mixed_pairs, "sixthpower", mixing_rule_names[mix_flag]);
+    else
+      utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {} mixing rule\n",
+                     mixed_count, num_mixed_pairs, mixing_rule_names[mix_flag]);
   }
 }
 

From 5f19f3ba8fd3f2fe256c8377e5f5acb2e1ecab82 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Aug 2022 07:16:11 -0400
Subject: [PATCH 352/443] correct error messages

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

diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index 0c9e9784a6..e31191f16f 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -282,9 +282,11 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
   double cutsq = cut * cut;
 
   int igroup1 = group->find(arg[2]);
+  if (igroup1 < 0)
+    error->all(FLERR, "Could not find delete_atoms overlap first group ID {}", arg[2]);
   int igroup2 = group->find(arg[3]);
-  if (igroup1 < 0 || igroup2 < 0)
-    error->all(FLERR, "Could not find delete_atoms group ID {}", arg[1]);
+  if (igroup2 < 0)
+    error->all(FLERR, "Could not find delete_atoms overlap second group ID {}", arg[3]);
   options(narg - 4, &arg[4]);
 
   int group1bit = group->bitmask[igroup1];

From c7e4346558b7de5adbf7a5f4679a3c9ccf272601 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Aug 2022 07:17:41 -0400
Subject: [PATCH 353/443] only print neighbor list info if there are neighbor
 lists

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

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index e5e378ff6b..d7ac1b1e81 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -658,7 +658,7 @@ void Neighbor::init()
   for (i = 0; i < nlist; i++)
     if (neigh_pair[i]) neigh_pair[i]->copy_neighbor_info();
 
-  if (!same && comm->me == 0) print_pairwise_info();
+  if (!same && (nrequest > 0) && (comm->me == 0)) print_pairwise_info();
 
   // can now delete requests so next run can make new ones
   // print_pairwise_info() made use of requests
@@ -2152,7 +2152,7 @@ int Neighbor::choose_pair(NeighRequest *rq)
 }
 
 /* ----------------------------------------------------------------------
-   called by other classes to request a pairwise neighbor list
+   called internally to request a pairwise neighbor list
 ------------------------------------------------------------------------- */
 
 int Neighbor::request(void *requestor, int instance)

From 1511611ba3dc0952d95a004932a5aec740ea3576 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Aug 2022 07:18:19 -0400
Subject: [PATCH 354/443] optimization for large systems when checking overlap
 on small groups

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

diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index e31191f16f..c52e3a0441 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -278,8 +278,8 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
 
   // read args
 
-  double cut = utils::numeric(FLERR, arg[1], false, lmp);
-  double cutsq = cut * cut;
+  const double cut = utils::numeric(FLERR, arg[1], false, lmp);
+  const double cutsq = cut * cut;
 
   int igroup1 = group->find(arg[2]);
   if (igroup1 < 0)
@@ -289,8 +289,8 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
     error->all(FLERR, "Could not find delete_atoms overlap second group ID {}", arg[3]);
   options(narg - 4, &arg[4]);
 
-  int group1bit = group->bitmask[igroup1];
-  int group2bit = group->bitmask[igroup2];
+  const int group1bit = group->bitmask[igroup1];
+  const int group2bit = group->bitmask[igroup2];
 
   if (comm->me == 0) utils::logmesg(lmp, "System init for delete_atoms ...\n");
 
@@ -358,6 +358,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
+    if (!(mask[i] & (group1bit|group2bit))) continue;
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
@@ -369,6 +370,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
       factor_lj = special_lj[sbmask(j)];
       factor_coul = special_coul[sbmask(j)];
       j &= NEIGHMASK;
+      if (!(mask[j] & (group1bit|group2bit))) continue;
 
       // if both weighting factors are 0, skip this pair
       // could be 0 and still be in neigh list for long-range Coulombics

From 6e71318086cf7eef52516a02027e56c0f3d8b2d8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Aug 2022 07:41:27 -0400
Subject: [PATCH 355/443] fix typo

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

diff --git a/doc/src/delete_atoms.rst b/doc/src/delete_atoms.rst
index 3f0295f524..749fc298b9 100644
--- a/doc/src/delete_atoms.rst
+++ b/doc/src/delete_atoms.rst
@@ -169,7 +169,7 @@ part of molecules.
 
 .. note::
 
-   The molecule deletion operation in invoked after all individual
+   The molecule deletion operation is invoked after all individual
    atoms have been deleted using the rules described above for each
    style.  This means additional atoms may be deleted that are not in the
    group or region, that are not required by the overlap cutoff

From 28925f69f59f3c0794d5444a6bcfd616c28df2a3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Aug 2022 11:38:01 -0400
Subject: [PATCH 356/443] re-initialize neighbor lists at end to clear out the
 occasional list entry

---
 src/create_bonds.cpp | 1 +
 src/delete_atoms.cpp | 1 +
 2 files changed, 2 insertions(+)

diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index d316644e15..275463f4de 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -298,6 +298,7 @@ void CreateBonds::many()
       }
     }
   }
+  neighbor->init();
 
   // recount bonds
 
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index c52e3a0441..9c50839c4a 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -420,6 +420,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
       break;
     }
   }
+  neighbor->init();
 }
 
 /* ----------------------------------------------------------------------

From 0d88f4ccf28f2f6ed2b90232a7ec7a531ac8ac58 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Aug 2022 12:31:00 -0400
Subject: [PATCH 357/443] consistent naming and style

---
 unittest/commands/test_compute_global.cpp       | 2 +-
 unittest/commands/test_delete_atoms.cpp         | 2 +-
 unittest/commands/test_groups.cpp               | 5 ++---
 unittest/commands/test_kim_commands.cpp         | 5 ++---
 unittest/commands/test_lattice_region.cpp       | 5 ++---
 unittest/commands/test_regions.cpp              | 2 +-
 unittest/commands/test_reset_ids.cpp            | 5 ++---
 unittest/commands/test_simple_commands.cpp      | 5 ++---
 unittest/commands/test_variables.cpp            | 5 ++---
 unittest/cplusplus/test_advanced_utils.cpp      | 2 +-
 unittest/cplusplus/test_error_class.cpp         | 2 +-
 unittest/formats/test_file_operations.cpp       | 3 +--
 unittest/formats/test_molecule_file.cpp         | 5 ++---
 unittest/formats/test_potential_file_reader.cpp | 5 ++---
 unittest/formats/test_text_file_reader.cpp      | 5 ++---
 15 files changed, 24 insertions(+), 34 deletions(-)

diff --git a/unittest/commands/test_compute_global.cpp b/unittest/commands/test_compute_global.cpp
index e21acdbca0..83acab08d4 100644
--- a/unittest/commands/test_compute_global.cpp
+++ b/unittest/commands/test_compute_global.cpp
@@ -304,7 +304,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
diff --git a/unittest/commands/test_delete_atoms.cpp b/unittest/commands/test_delete_atoms.cpp
index 34498e9fa2..20d546e69e 100644
--- a/unittest/commands/test_delete_atoms.cpp
+++ b/unittest/commands/test_delete_atoms.cpp
@@ -164,7 +164,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp
index a5c1a50f41..1918f67cbf 100644
--- a/unittest/commands/test_groups.cpp
+++ b/unittest/commands/test_groups.cpp
@@ -316,9 +316,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp
index 953b4e5a00..2d9c1cd7d4 100644
--- a/unittest/commands/test_kim_commands.cpp
+++ b/unittest/commands/test_kim_commands.cpp
@@ -683,9 +683,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/commands/test_lattice_region.cpp b/unittest/commands/test_lattice_region.cpp
index cc22509dcd..a1ac9bd675 100644
--- a/unittest/commands/test_lattice_region.cpp
+++ b/unittest/commands/test_lattice_region.cpp
@@ -634,9 +634,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp
index 36d251e542..4c70385918 100644
--- a/unittest/commands/test_regions.cpp
+++ b/unittest/commands/test_regions.cpp
@@ -279,7 +279,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
diff --git a/unittest/commands/test_reset_ids.cpp b/unittest/commands/test_reset_ids.cpp
index 1506f9a892..3d577ad24d 100644
--- a/unittest/commands/test_reset_ids.cpp
+++ b/unittest/commands/test_reset_ids.cpp
@@ -685,9 +685,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp
index 2563c09848..ccec6321b3 100644
--- a/unittest/commands/test_simple_commands.cpp
+++ b/unittest/commands/test_simple_commands.cpp
@@ -552,9 +552,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index fe39daf43b..bf3f0cc5e9 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -585,9 +585,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/cplusplus/test_advanced_utils.cpp b/unittest/cplusplus/test_advanced_utils.cpp
index 46da2d5d4b..63c029c068 100644
--- a/unittest/cplusplus/test_advanced_utils.cpp
+++ b/unittest/cplusplus/test_advanced_utils.cpp
@@ -226,7 +226,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
diff --git a/unittest/cplusplus/test_error_class.cpp b/unittest/cplusplus/test_error_class.cpp
index a94e6a3e41..ba3187cd61 100644
--- a/unittest/cplusplus/test_error_class.cpp
+++ b/unittest/cplusplus/test_error_class.cpp
@@ -128,7 +128,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp
index b5fd6af7d5..6a3fef48b3 100644
--- a/unittest/formats/test_file_operations.cpp
+++ b/unittest/formats/test_file_operations.cpp
@@ -494,8 +494,7 @@ int main(int argc, char **argv)
     ::testing::InitGoogleMock(&argc, argv);
 
     if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp
index d84aa1c960..77a80c8c5f 100644
--- a/unittest/formats/test_molecule_file.cpp
+++ b/unittest/formats/test_molecule_file.cpp
@@ -303,9 +303,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp
index db235722a4..e9b633690e 100644
--- a/unittest/formats/test_potential_file_reader.cpp
+++ b/unittest/formats/test_potential_file_reader.cpp
@@ -325,9 +325,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/formats/test_text_file_reader.cpp b/unittest/formats/test_text_file_reader.cpp
index 325166a2b4..ba1218b069 100644
--- a/unittest/formats/test_text_file_reader.cpp
+++ b/unittest/formats/test_text_file_reader.cpp
@@ -166,9 +166,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {

From 634496b509b68855375d308672e77b84b4462575 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Aug 2022 12:31:00 -0400
Subject: [PATCH 358/443] consistent naming and style

---
 unittest/commands/test_compute_global.cpp       | 2 +-
 unittest/commands/test_delete_atoms.cpp         | 2 +-
 unittest/commands/test_groups.cpp               | 5 ++---
 unittest/commands/test_kim_commands.cpp         | 5 ++---
 unittest/commands/test_lattice_region.cpp       | 5 ++---
 unittest/commands/test_regions.cpp              | 2 +-
 unittest/commands/test_reset_ids.cpp            | 5 ++---
 unittest/commands/test_simple_commands.cpp      | 5 ++---
 unittest/commands/test_variables.cpp            | 5 ++---
 unittest/cplusplus/test_advanced_utils.cpp      | 2 +-
 unittest/cplusplus/test_error_class.cpp         | 2 +-
 unittest/formats/test_file_operations.cpp       | 3 +--
 unittest/formats/test_molecule_file.cpp         | 5 ++---
 unittest/formats/test_potential_file_reader.cpp | 5 ++---
 unittest/formats/test_text_file_reader.cpp      | 5 ++---
 15 files changed, 24 insertions(+), 34 deletions(-)

diff --git a/unittest/commands/test_compute_global.cpp b/unittest/commands/test_compute_global.cpp
index e21acdbca0..83acab08d4 100644
--- a/unittest/commands/test_compute_global.cpp
+++ b/unittest/commands/test_compute_global.cpp
@@ -304,7 +304,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
diff --git a/unittest/commands/test_delete_atoms.cpp b/unittest/commands/test_delete_atoms.cpp
index 34498e9fa2..20d546e69e 100644
--- a/unittest/commands/test_delete_atoms.cpp
+++ b/unittest/commands/test_delete_atoms.cpp
@@ -164,7 +164,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp
index a5c1a50f41..1918f67cbf 100644
--- a/unittest/commands/test_groups.cpp
+++ b/unittest/commands/test_groups.cpp
@@ -316,9 +316,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp
index 953b4e5a00..2d9c1cd7d4 100644
--- a/unittest/commands/test_kim_commands.cpp
+++ b/unittest/commands/test_kim_commands.cpp
@@ -683,9 +683,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/commands/test_lattice_region.cpp b/unittest/commands/test_lattice_region.cpp
index cc22509dcd..a1ac9bd675 100644
--- a/unittest/commands/test_lattice_region.cpp
+++ b/unittest/commands/test_lattice_region.cpp
@@ -634,9 +634,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp
index 36d251e542..4c70385918 100644
--- a/unittest/commands/test_regions.cpp
+++ b/unittest/commands/test_regions.cpp
@@ -279,7 +279,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
diff --git a/unittest/commands/test_reset_ids.cpp b/unittest/commands/test_reset_ids.cpp
index 1506f9a892..3d577ad24d 100644
--- a/unittest/commands/test_reset_ids.cpp
+++ b/unittest/commands/test_reset_ids.cpp
@@ -685,9 +685,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp
index 2563c09848..ccec6321b3 100644
--- a/unittest/commands/test_simple_commands.cpp
+++ b/unittest/commands/test_simple_commands.cpp
@@ -552,9 +552,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index fe39daf43b..bf3f0cc5e9 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -585,9 +585,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/cplusplus/test_advanced_utils.cpp b/unittest/cplusplus/test_advanced_utils.cpp
index 46da2d5d4b..63c029c068 100644
--- a/unittest/cplusplus/test_advanced_utils.cpp
+++ b/unittest/cplusplus/test_advanced_utils.cpp
@@ -226,7 +226,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
diff --git a/unittest/cplusplus/test_error_class.cpp b/unittest/cplusplus/test_error_class.cpp
index a94e6a3e41..ba3187cd61 100644
--- a/unittest/cplusplus/test_error_class.cpp
+++ b/unittest/cplusplus/test_error_class.cpp
@@ -128,7 +128,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp
index b5fd6af7d5..6a3fef48b3 100644
--- a/unittest/formats/test_file_operations.cpp
+++ b/unittest/formats/test_file_operations.cpp
@@ -494,8 +494,7 @@ int main(int argc, char **argv)
     ::testing::InitGoogleMock(&argc, argv);
 
     if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp
index d84aa1c960..77a80c8c5f 100644
--- a/unittest/formats/test_molecule_file.cpp
+++ b/unittest/formats/test_molecule_file.cpp
@@ -303,9 +303,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp
index db235722a4..e9b633690e 100644
--- a/unittest/formats/test_potential_file_reader.cpp
+++ b/unittest/formats/test_potential_file_reader.cpp
@@ -325,9 +325,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/formats/test_text_file_reader.cpp b/unittest/formats/test_text_file_reader.cpp
index 325166a2b4..ba1218b069 100644
--- a/unittest/formats/test_text_file_reader.cpp
+++ b/unittest/formats/test_text_file_reader.cpp
@@ -166,9 +166,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {

From bb6ea422b707baddc397fe7a3a91038b1b550cd0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Aug 2022 17:22:26 -0400
Subject: [PATCH 359/443] avoid global namespace import in header, more
 consistency

---
 unittest/commands/test_compute_global.cpp      |  7 ++-----
 unittest/commands/test_delete_atoms.cpp        |  7 ++-----
 unittest/commands/test_groups.cpp              |  4 ++--
 unittest/commands/test_kim_commands.cpp        |  4 ++--
 unittest/commands/test_lattice_region.cpp      |  6 ++----
 unittest/commands/test_regions.cpp             |  6 ++----
 unittest/commands/test_reset_ids.cpp           |  7 ++-----
 unittest/commands/test_set_property.cpp        |  9 +++------
 unittest/commands/test_simple_commands.cpp     |  6 ++----
 unittest/commands/test_variables.cpp           |  8 +++-----
 unittest/cplusplus/test_advanced_utils.cpp     |  6 ++----
 unittest/cplusplus/test_error_class.cpp        |  7 ++-----
 unittest/formats/compressed_dump_test_main.cpp |  2 +-
 unittest/formats/test_dump_atom.cpp            |  5 ++++-
 unittest/formats/test_dump_cfg.cpp             |  4 +++-
 unittest/formats/test_dump_custom.cpp          |  5 +++--
 unittest/formats/test_dump_local.cpp           |  4 +++-
 unittest/formats/test_dump_netcdf.cpp          |  4 +++-
 unittest/testing/core.h                        | 12 +++++++-----
 19 files changed, 50 insertions(+), 63 deletions(-)

diff --git a/unittest/commands/test_compute_global.cpp b/unittest/commands/test_compute_global.cpp
index 83acab08d4..95164d4a09 100644
--- a/unittest/commands/test_compute_global.cpp
+++ b/unittest/commands/test_compute_global.cpp
@@ -26,8 +26,6 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-using LAMMPS_NS::utils::split_words;
-
 namespace LAMMPS_NS {
 
 #define STRINGIFY(val) XSTR(val)
@@ -296,7 +294,6 @@ TEST_F(ComputeGlobalTest, Reduction)
     EXPECT_DOUBLE_EQ(rep[2], 26);
     EXPECT_DOUBLE_EQ(rep[3], max[0]);
 }
-
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
@@ -304,12 +301,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_delete_atoms.cpp b/unittest/commands/test_delete_atoms.cpp
index 20d546e69e..2a7cab4718 100644
--- a/unittest/commands/test_delete_atoms.cpp
+++ b/unittest/commands/test_delete_atoms.cpp
@@ -31,9 +31,6 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-using LAMMPS_NS::MathConst::MY_PI;
-using LAMMPS_NS::utils::split_words;
-
 namespace LAMMPS_NS {
 using ::testing::ContainsRegex;
 using ::testing::ExitedWithCode;
@@ -164,12 +161,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp
index 1918f67cbf..8247675b82 100644
--- a/unittest/commands/test_groups.cpp
+++ b/unittest/commands/test_groups.cpp
@@ -316,12 +316,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp
index 2d9c1cd7d4..1bb070ad6c 100644
--- a/unittest/commands/test_kim_commands.cpp
+++ b/unittest/commands/test_kim_commands.cpp
@@ -683,12 +683,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_lattice_region.cpp b/unittest/commands/test_lattice_region.cpp
index a1ac9bd675..257fe6a596 100644
--- a/unittest/commands/test_lattice_region.cpp
+++ b/unittest/commands/test_lattice_region.cpp
@@ -32,8 +32,6 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-using LAMMPS_NS::utils::split_words;
-
 namespace LAMMPS_NS {
 using ::testing::ContainsRegex;
 using ::testing::ExitedWithCode;
@@ -634,12 +632,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp
index 4c70385918..2ced0c45f5 100644
--- a/unittest/commands/test_regions.cpp
+++ b/unittest/commands/test_regions.cpp
@@ -30,8 +30,6 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-using LAMMPS_NS::utils::split_words;
-
 namespace LAMMPS_NS {
 using ::testing::ExitedWithCode;
 using ::testing::StrEq;
@@ -279,12 +277,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_reset_ids.cpp b/unittest/commands/test_reset_ids.cpp
index 3d577ad24d..cd311616aa 100644
--- a/unittest/commands/test_reset_ids.cpp
+++ b/unittest/commands/test_reset_ids.cpp
@@ -29,8 +29,6 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-using LAMMPS_NS::utils::split_words;
-
 namespace LAMMPS_NS {
 
 #define GETIDX(i) lmp->atom->map(i)
@@ -677,7 +675,6 @@ TEST_F(ResetMolIDsTest, FailOnlyMolecular)
     END_HIDE_OUTPUT();
     TEST_FAILURE(".*ERROR: Can only use reset_mol_ids.*", command("reset_mol_ids all"););
 }
-
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
@@ -685,12 +682,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_set_property.cpp b/unittest/commands/test_set_property.cpp
index 7803c99d5f..0bd58cb53b 100644
--- a/unittest/commands/test_set_property.cpp
+++ b/unittest/commands/test_set_property.cpp
@@ -25,14 +25,11 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-using LAMMPS_NS::MathConst::MY_PI;
-using LAMMPS_NS::utils::split_words;
-
-namespace LAMMPS_NS {
 using ::testing::ContainsRegex;
 using ::testing::ExitedWithCode;
 using ::testing::StrEq;
 
+namespace LAMMPS_NS {
 class SetTest : public LAMMPSTest {
 protected:
     Atom *atom;
@@ -172,12 +169,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp
index ccec6321b3..5889f09eb0 100644
--- a/unittest/commands/test_simple_commands.cpp
+++ b/unittest/commands/test_simple_commands.cpp
@@ -36,8 +36,6 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-using LAMMPS_NS::utils::split_words;
-
 namespace LAMMPS_NS {
 using ::testing::ContainsRegex;
 using ::testing::ExitedWithCode;
@@ -552,12 +550,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index bf3f0cc5e9..848331abe2 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -32,13 +32,11 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-using LAMMPS_NS::MathConst::MY_PI;
-using LAMMPS_NS::utils::split_words;
-
 namespace LAMMPS_NS {
 using ::testing::ContainsRegex;
 using ::testing::ExitedWithCode;
 using ::testing::StrEq;
+using MathConst::MY_PI;
 
 class VariableTest : public LAMMPSTest {
 protected:
@@ -585,12 +583,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/cplusplus/test_advanced_utils.cpp b/unittest/cplusplus/test_advanced_utils.cpp
index 63c029c068..6b71c9ea34 100644
--- a/unittest/cplusplus/test_advanced_utils.cpp
+++ b/unittest/cplusplus/test_advanced_utils.cpp
@@ -16,7 +16,6 @@
 bool verbose = false;
 
 namespace LAMMPS_NS {
-
 class Advanced_utils : public LAMMPSTest {
 protected:
     Error *error;
@@ -218,7 +217,6 @@ TEST_F(Advanced_utils, expand_args)
         delete[] args[i];
     delete[] args;
 }
-
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
@@ -226,12 +224,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/cplusplus/test_error_class.cpp b/unittest/cplusplus/test_error_class.cpp
index ba3187cd61..779cbfbba6 100644
--- a/unittest/cplusplus/test_error_class.cpp
+++ b/unittest/cplusplus/test_error_class.cpp
@@ -16,9 +16,7 @@
 bool verbose = false;
 
 namespace LAMMPS_NS {
-
 using ::testing::ContainsRegex;
-using utils::split_words;
 
 class Error_class : public LAMMPSTest {
 protected:
@@ -120,7 +118,6 @@ TEST_F(Error_class, all)
 {
     TEST_FAILURE("ERROR: one error.*test_error_class.cpp:.*", error->all(FLERR, "one error"););
 };
-
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
@@ -128,12 +125,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/formats/compressed_dump_test_main.cpp b/unittest/formats/compressed_dump_test_main.cpp
index c96682d8b7..5f775a8843 100644
--- a/unittest/formats/compressed_dump_test_main.cpp
+++ b/unittest/formats/compressed_dump_test_main.cpp
@@ -50,7 +50,7 @@ int main(int argc, char **argv)
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index 762a01e648..12dd8bee8a 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -28,6 +28,8 @@ using ::testing::Eq;
 char *BINARY2TXT_EXECUTABLE = nullptr;
 bool verbose                = false;
 
+namespace LAMMPS_NS {
+
 class DumpAtomTest : public MeltTest {
     std::string dump_style = "atom";
 
@@ -678,6 +680,7 @@ TEST_F(DumpAtomTest, binary_write_dump)
     delete_file(reference);
     delete_file(dump_file);
 }
+}
 
 int main(int argc, char **argv)
 {
@@ -686,7 +689,7 @@ int main(int argc, char **argv)
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/formats/test_dump_cfg.cpp b/unittest/formats/test_dump_cfg.cpp
index e51da8331a..acd839282d 100644
--- a/unittest/formats/test_dump_cfg.cpp
+++ b/unittest/formats/test_dump_cfg.cpp
@@ -23,6 +23,7 @@ using ::testing::Eq;
 
 bool verbose = false;
 
+namespace LAMMPS_NS {
 class DumpCfgTest : public MeltTest {
     std::string dump_style = "cfg";
 
@@ -143,6 +144,7 @@ TEST_F(DumpCfgTest, no_unwrap_no_buffer_run0)
     ASSERT_THAT(lines[0], Eq("Number of particles = 32"));
     delete_file("dump_cfg_no_unwrap_no_buffer_run0.melt.cfg");
 }
+}
 
 int main(int argc, char **argv)
 {
@@ -151,7 +153,7 @@ int main(int argc, char **argv)
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp
index 72b4adcc87..d1bae9d28f 100644
--- a/unittest/formats/test_dump_custom.cpp
+++ b/unittest/formats/test_dump_custom.cpp
@@ -26,6 +26,7 @@ using ::testing::Eq;
 char *BINARY2TXT_EXECUTABLE = nullptr;
 bool verbose                = false;
 
+namespace LAMMPS_NS {
 class DumpCustomTest : public MeltTest {
     std::string dump_style = "custom";
 
@@ -383,7 +384,7 @@ TEST_F(DumpCustomTest, rerun_bin)
     ASSERT_NEAR(pe_2, pe_rerun, 1.0e-14);
     delete_file(dump_file);
 }
-
+}
 int main(int argc, char **argv)
 {
     MPI_Init(&argc, &argv);
@@ -391,7 +392,7 @@ int main(int argc, char **argv)
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/formats/test_dump_local.cpp b/unittest/formats/test_dump_local.cpp
index ead071743c..5735f4dc7c 100644
--- a/unittest/formats/test_dump_local.cpp
+++ b/unittest/formats/test_dump_local.cpp
@@ -28,6 +28,7 @@ using ::testing::Eq;
 char *BINARY2TXT_EXECUTABLE = nullptr;
 bool verbose                = false;
 
+namespace LAMMPS_NS {
 class DumpLocalTest : public MeltTest {
     std::string dump_style = "local";
 
@@ -237,6 +238,7 @@ TEST_F(DumpLocalTest, triclinic_run0)
     ASSERT_EQ(utils::split_words(lines[7]).size(), 3);
     delete_file(dump_file);
 }
+}
 
 int main(int argc, char **argv)
 {
@@ -245,7 +247,7 @@ int main(int argc, char **argv)
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/formats/test_dump_netcdf.cpp b/unittest/formats/test_dump_netcdf.cpp
index 6d377369ee..0b016d0efb 100644
--- a/unittest/formats/test_dump_netcdf.cpp
+++ b/unittest/formats/test_dump_netcdf.cpp
@@ -31,6 +31,7 @@ using ::testing::Eq;
 char *NCDUMP_EXECUTABLE = nullptr;
 bool verbose            = false;
 
+namespace LAMMPS_NS {
 class DumpNetCDFTest : public MeltTest {
     std::string dump_style = "netcdf";
 
@@ -386,6 +387,7 @@ TEST_F(DumpNetCDFTest, run0_mpi)
     }
     delete_file(dump_file);
 }
+}
 
 int main(int argc, char **argv)
 {
@@ -394,7 +396,7 @@ int main(int argc, char **argv)
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/testing/core.h b/unittest/testing/core.h
index 81a7112934..5b2aba6fd3 100644
--- a/unittest/testing/core.h
+++ b/unittest/testing/core.h
@@ -26,7 +26,9 @@
 #include <string>
 #include <vector>
 
-using namespace LAMMPS_NS;
+using LAMMPS_NS::Info;
+using LAMMPS_NS::LAMMPS;
+using LAMMPS_NS::LAMMPSException;
 
 using ::testing::ContainsRegex;
 
@@ -37,7 +39,7 @@ using ::testing::ContainsRegex;
         auto mesg = ::testing::internal::GetCapturedStdout();                                   \
         ASSERT_THAT(mesg, ContainsRegex(errmsg));                                               \
     } else {                                                                                    \
-        if (platform::mpi_vendor() != "Open MPI") {                                             \
+        if (LAMMPS_NS::platform::mpi_vendor() != "Open MPI") {                                             \
             ::testing::internal::CaptureStdout();                                               \
             ASSERT_DEATH({__VA_ARGS__}, "");                                                    \
             auto mesg = ::testing::internal::GetCapturedStdout();                               \
@@ -101,7 +103,7 @@ public:
 
     double get_variable_value(const std::string &name)
     {
-        char *str    = utils::strdup(fmt::format("v_{}", name));
+        char *str    = LAMMPS_NS::utils::strdup(fmt::format("v_{}", name));
         double value = lmp->input->variable->compute_equal(str);
         delete[] str;
         return value;
@@ -122,9 +124,9 @@ protected:
     {
         int argc    = args.size() + 1;
         char **argv = new char *[argc];
-        argv[0]     = utils::strdup(testbinary);
+        argv[0]     = LAMMPS_NS::utils::strdup(testbinary);
         for (int i = 1; i < argc; i++) {
-            argv[i] = utils::strdup(args[i - 1]);
+            argv[i] = LAMMPS_NS::utils::strdup(args[i - 1]);
         }
 
         HIDE_OUTPUT([&] {

From 74bbbb9e17b3878bb920443a0578512e1017ede2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Aug 2022 18:57:19 -0400
Subject: [PATCH 360/443] rename "set spin" to "set spin/atom" and "set
 spin/random" to "set spin/atom/random"

this also adds unit tests and improves error checking and messages
---
 doc/src/set.rst                         |  18 ++--
 src/set.cpp                             |  56 ++++++++---
 unittest/commands/test_set_property.cpp | 125 ++++++++++++++++++++++++
 3 files changed, 178 insertions(+), 21 deletions(-)

diff --git a/doc/src/set.rst b/doc/src/set.rst
index 5bc2cfb957..c6c44ceb45 100644
--- a/doc/src/set.rst
+++ b/doc/src/set.rst
@@ -15,7 +15,7 @@ Syntax
 * one or more keyword/value pairs may be appended
 * keyword = *type* or *type/fraction* or *type/ratio* or *type/subset*
   or *mol* or *x* or *y* or *z* or *vx* or *vy* or *vz* or *charge* or
-  *dipole* or *dipole/random* or *quat* or *spin* or *spin/random* or
+  *dipole* or *dipole/random* or *quat* or *spin/atom* or *spin/atom/random* or
   *quat* or *quat/random* or *diameter* or *shape* or
   *length* or *tri* or *theta* or *theta/random* or *angmom* or
   *omega* or *mass* or *density* or *density/disc* or
@@ -55,11 +55,11 @@ Syntax
        *dipole/random* value = seed Dlen
          seed = random # seed (positive integer) for dipole moment orientations
          Dlen = magnitude of dipole moment (dipole units)
-       *spin* values = g x y z
+       *spin/atom* values = g x y z
          g = magnitude of magnetic spin vector (in Bohr magneton's unit)
          x,y,z = orientation of magnetic spin vector
          any of x,y,z can be an atom-style variable (see below)
-       *spin/random* value = seed Dlen
+       *spin/atom/random* value = seed Dlen
          seed = random # seed (positive integer) for magnetic spin orientations
          Dlen = magnitude of magnetic spin vector (in Bohr magneton's unit)
        *quat* values = a b c theta
@@ -277,14 +277,18 @@ the orientation of a particular atom is the same, regardless of how
 many processors are being used.  This keyword does not allow use of an
 atom-style variable.
 
-Keyword *spin* uses the specified g value to set the magnitude of the
+.. versionchanged:: TBD
+
+Keyword *spin/atom* uses the specified g value to set the magnitude of the
 magnetic spin vectors, and the x,y,z values as components of a vector
 to set as the orientation of the magnetic spin vectors of the selected
-atoms.
+atoms.  This keyword was previously called *spin*.
 
-Keyword *spin/random* randomizes the orientation of the magnetic spin
+.. versionchanged:: TBD
+
+Keyword *spin/atom/random* randomizes the orientation of the magnetic spin
 vectors for the selected atoms and sets the magnitude of each to the
-specified *Dlen* value.
+specified *Dlen* value.  This keyword was previously called *spin/random*.
 
 Keyword *quat* uses the specified values to create a quaternion
 (4-vector) that represents the orientation of the selected atoms.  The
diff --git a/src/set.cpp b/src/set.cpp
index 74ba370b29..601bdd9e56 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -46,9 +46,9 @@ enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT};
 
 enum{TYPE,TYPE_FRACTION,TYPE_RATIO,TYPE_SUBSET,
      MOLECULE,X,Y,Z,VX,VY,VZ,CHARGE,MASS,SHAPE,LENGTH,TRI,
-     DIPOLE,DIPOLE_RANDOM,SPIN,SPIN_RANDOM,QUAT,QUAT_RANDOM,
-     THETA,THETA_RANDOM,ANGMOM,OMEGA,
-     DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
+     DIPOLE,DIPOLE_RANDOM,SPIN_ATOM,SPIN_RANDOM,SPIN_ELECTRON,RADIUS_ELECTRON,
+     QUAT,QUAT_RANDOM,THETA,THETA_RANDOM,ANGMOM,OMEGA,
+     DIAMETER,RADIUS_ATOM,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
      SPH_E,SPH_CV,SPH_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY,
      SMD_CONTACT_RADIUS,DPDTHETA,EPSILON,IVEC,DVEC,IARRAY,DARRAY};
 
@@ -265,8 +265,10 @@ void Set::command(int narg, char **arg)
       setrandom(DIPOLE_RANDOM);
       iarg += 3;
 
-    } else if (strcmp(arg[iarg],"spin") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+    } else if ((strcmp(arg[iarg],"spin") == 0) || (strcmp(arg[iarg],"spin/atom") == 0)) {
+      if ((strcmp(arg[iarg],"spin") == 0) && (comm->me == 0))
+        error->warning(FLERR, "Set attribute spin is deprecated. Please use spin/atom instead.");
+      if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "set spin/atom", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
@@ -275,24 +277,50 @@ void Set::command(int narg, char **arg)
       else yvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (utils::strmatch(arg[iarg+4],"^v_")) varparse(arg[iarg+4],4);
       else zvalue = utils::numeric(FLERR,arg[iarg+4],false,lmp);
+      if ((xvalue == 0.0) && (yvalue == 0.0) && (zvalue == 0.0))
+        error->all(FLERR,"At least one spin vector component must be non-zero");
       if (!atom->sp_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
-      set(SPIN);
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
+      if (dvalue <= 0.0)
+        error->all(FLERR,"Invalid spin magnitude {} in set {} command", dvalue, arg[iarg]);
+      set(SPIN_ATOM);
       iarg += 5;
 
-    } else if (strcmp(arg[iarg],"spin/random") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal set command");
+    } else if ((strcmp(arg[iarg],"spin/random") == 0) ||
+               (strcmp(arg[iarg],"spin/atom/random") == 0)) {
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "set spin/atom/random", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       dvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
+      if ((strcmp(arg[iarg],"spin/random") == 0) && (comm->me == 0))
+        error->warning(FLERR, "Set attribute spin/random is deprecated. "
+                       "Please use spin/atom/random instead.");
       if (!atom->sp_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0)
-        error->all(FLERR,"Invalid random number seed in set command");
+        error->all(FLERR,"Invalid random number seed {} in set {} command", ivalue, arg[iarg]);
       if (dvalue <= 0.0)
-        error->all(FLERR,"Invalid dipole length in set command");
+        error->all(FLERR,"Invalid spin magnitude {} in set {} command", dvalue, arg[iarg]);
       setrandom(SPIN_RANDOM);
       iarg += 3;
 
+    } else if (strcmp(arg[iarg],"radius/electron") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set radius/electron", error);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
+      else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
+      if (!atom->eradius_flag)
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
+      set(RADIUS_ELECTRON);
+      iarg += 2;
+
+    } else if (strcmp(arg[iarg],"spin/electron") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set spin/electron", error);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
+      else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
+      if (!atom->spin_flag)
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
+      set(SPIN_ELECTRON);
+      iarg += 2;
+
     } else if (strcmp(arg[iarg],"quat") == 0) {
       if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "set quat", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
@@ -714,7 +742,7 @@ void Set::selection(int n)
 
   } else if (style == GROUP_SELECT) {
     int igroup = group->find(id);
-    if (igroup == -1) error->all(FLERR,"Could not find set group ID");
+    if (igroup == -1) error->all(FLERR,"Could not find set group ID {}", id);
     int groupbit = group->bitmask[igroup];
 
     int *mask = atom->mask;
@@ -947,7 +975,7 @@ void Set::set(int keyword)
 
     // set magnetic moments
 
-    else if (keyword == SPIN) {
+    else if (keyword == SPIN_ATOM) {
       double **sp = atom->sp;
       double inorm = 1.0/sqrt(xvalue*xvalue+yvalue*yvalue+zvalue*zvalue);
       sp[i][0] = inorm*xvalue;
diff --git a/unittest/commands/test_set_property.cpp b/unittest/commands/test_set_property.cpp
index 0bd58cb53b..b75f0b465d 100644
--- a/unittest/commands/test_set_property.cpp
+++ b/unittest/commands/test_set_property.cpp
@@ -87,6 +87,11 @@ TEST_F(SetTest, NoBoxNoAtoms)
     TEST_FAILURE(".*ERROR: Unknown set command style: xxx.*", command("set xxx 1 x 0.0"););
     TEST_FAILURE(".*ERROR: Set keyword or custom property yyy does not exist.*",
                  command("set type 1 yyy 0.0"););
+
+    TEST_FAILURE(".*ERROR: Cannot set attribute spin/atom for atom style atomic.*",
+                 command("set atom * spin/atom 1.0 1.0 0.0 0.0"););
+    TEST_FAILURE(".*ERROR: Cannot set attribute spin/atom/random for atom style atomic.*",
+                 command("set atom * spin/atom/random 436273456 1.0"););
 }
 
 TEST_F(SetTest, StylesTypes)
@@ -161,6 +166,126 @@ TEST_F(SetTest, StylesTypes)
     for (int i = 0; i < 8; ++i)
         sum += (atom->type[i] == 2) ? 1 : 0;
     ASSERT_EQ(sum, 4);
+
+    TEST_FAILURE(".*ERROR: Numeric index 9 is out of bounds .1-8.*", command("set type 9 x 0.0"););
+    TEST_FAILURE(".*ERROR: Invalid range string: 3:10.*", command("set type 3:10 x 0.0"););
+    TEST_FAILURE(".*ERROR: Could not find set group ID nope.*", command("set group nope x 0.0"););
+}
+
+TEST_F(SetTest, PosVelCharge)
+{
+    atomic_system("charge");
+    ASSERT_EQ(atom->natoms, 8);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set group top charge 1.0");
+    command("set atom 5*8 charge -1.0");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(atom->q[0], 1);
+    EXPECT_EQ(atom->q[1], 1);
+    EXPECT_EQ(atom->q[2], 0);
+    EXPECT_EQ(atom->q[3], 0);
+    EXPECT_EQ(atom->q[4], -1);
+    EXPECT_EQ(atom->q[5], -1);
+    EXPECT_EQ(atom->q[6], -1);
+    EXPECT_EQ(atom->q[7], -1);
+
+    BEGIN_HIDE_OUTPUT();
+    command("variable xpos atom 0.5-x");
+    command("variable ypos atom y*0.5");
+    command("set atom * x v_xpos y v_ypos z 0.5");
+    command("set group all vx v_xpos vy v_ypos vz 0.5");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(atom->x[0][0], 0.375);
+    EXPECT_EQ(atom->x[0][1], 0.0625);
+    EXPECT_EQ(atom->x[0][2], 0.5);
+    EXPECT_EQ(atom->x[1][0], -0.625);
+    EXPECT_EQ(atom->x[1][1], 0.0625);
+    EXPECT_EQ(atom->x[1][2], 0.5);
+    EXPECT_EQ(atom->x[2][0], 0.375);
+    EXPECT_EQ(atom->x[2][1], 0.5625);
+    EXPECT_EQ(atom->x[2][2], 0.5);
+    EXPECT_EQ(atom->x[3][0], -0.625);
+    EXPECT_EQ(atom->x[3][1], 0.5625);
+    EXPECT_EQ(atom->x[3][2], 0.5);
+    EXPECT_EQ(atom->x[4][0], 0.375);
+    EXPECT_EQ(atom->x[4][1], 0.0625);
+    EXPECT_EQ(atom->x[4][2], 0.5);
+    EXPECT_EQ(atom->x[5][0], -0.625);
+    EXPECT_EQ(atom->x[5][1], 0.0625);
+    EXPECT_EQ(atom->x[5][2], 0.5);
+    EXPECT_EQ(atom->x[6][0], 0.375);
+    EXPECT_EQ(atom->x[6][1], 0.5625);
+    EXPECT_EQ(atom->x[6][2], 0.5);
+    EXPECT_EQ(atom->x[7][0], -0.625);
+    EXPECT_EQ(atom->x[7][1], 0.5625);
+    EXPECT_EQ(atom->x[7][2], 0.5);
+
+    EXPECT_EQ(atom->v[0][0], 0.125);
+    EXPECT_EQ(atom->v[0][1], 0.03125);
+    EXPECT_EQ(atom->v[0][2], 0.5);
+    EXPECT_EQ(atom->v[1][0], 1.125);
+    EXPECT_EQ(atom->v[1][1], 0.03125);
+    EXPECT_EQ(atom->v[1][2], 0.5);
+    EXPECT_EQ(atom->v[2][0], 0.125);
+    EXPECT_EQ(atom->v[2][1], 0.28125);
+    EXPECT_EQ(atom->v[2][2], 0.5);
+    EXPECT_EQ(atom->v[3][0], 1.125);
+    EXPECT_EQ(atom->v[3][1], 0.28125);
+    EXPECT_EQ(atom->v[3][2], 0.5);
+    EXPECT_EQ(atom->v[4][0], 0.125);
+    EXPECT_EQ(atom->v[4][1], 0.03125);
+    EXPECT_EQ(atom->v[4][2], 0.5);
+    EXPECT_EQ(atom->v[5][0], 1.125);
+    EXPECT_EQ(atom->v[5][1], 0.03125);
+    EXPECT_EQ(atom->v[5][2], 0.5);
+    EXPECT_EQ(atom->v[6][0], 0.125);
+    EXPECT_EQ(atom->v[6][1], 0.28125);
+    EXPECT_EQ(atom->v[6][2], 0.5);
+    EXPECT_EQ(atom->v[7][0], 1.125);
+    EXPECT_EQ(atom->v[7][1], 0.28125);
+    EXPECT_EQ(atom->v[7][2], 0.5);
+}
+
+TEST_F(SetTest, SpinPackage)
+{
+    if (!Info::has_package("SPIN")) GTEST_SKIP();
+    atomic_system("spin");
+    ASSERT_EQ(atom->natoms, 8);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set atom 1*2 spin/atom 0.5 0.1 0.5 -0.1");
+    command("set atom 8 spin/atom/random 23974 0.25");
+    END_HIDE_OUTPUT();
+    constexpr double vx   = 0.1;
+    constexpr double vy   = 0.5;
+    constexpr double vz   = -0.1;
+    constexpr double norm = 1.0 / sqrt(vx * vx + vy * vy + vz * vz);
+    EXPECT_EQ(atom->sp[0][0], vx * norm);
+    EXPECT_EQ(atom->sp[0][1], vy * norm);
+    EXPECT_EQ(atom->sp[0][2], vz * norm);
+    EXPECT_EQ(atom->sp[0][3], 0.5);
+    EXPECT_EQ(atom->sp[1][0], vx * norm);
+    EXPECT_EQ(atom->sp[1][1], vy * norm);
+    EXPECT_EQ(atom->sp[1][2], vz * norm);
+    EXPECT_EQ(atom->sp[1][3], 0.5);
+    EXPECT_NE(atom->sp[7][0], 0.0);
+    EXPECT_NE(atom->sp[7][1], 0.0);
+    EXPECT_NE(atom->sp[7][2], 0.0);
+    EXPECT_EQ(atom->sp[7][3], 0.25);
+
+    for (int i = 2; i < 7; ++i)
+        for (int j = 0; j < 4; ++j)
+            EXPECT_EQ(atom->sp[i][j], 0);
+
+    TEST_FAILURE(".*ERROR: Invalid spin magnitude -0.1 in set spin/atom command.*",
+                 command("set atom * spin/atom -0.1 1.0 0.0 0.0"););
+    TEST_FAILURE(".*ERROR: At least one spin vector component must be non-zero.*",
+                 command("set atom * spin/atom 1.0 0.0 0.0 0.0"););
+    TEST_FAILURE(".*ERROR: Invalid spin magnitude -0.2 in set spin/atom/random command.*",
+                 command("set atom * spin/atom/random 436273456 -0.2"););
+    TEST_FAILURE(".*ERROR: Invalid random number seed 0 in set spin/atom/random command.*",
+                 command("set atom * spin/atom/random 0 1.0"););
 }
 } // namespace LAMMPS_NS
 

From c5055b87c91018c73ba402d90e27ed8fa3d8845a Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 29 Aug 2022 12:39:12 +0100
Subject: [PATCH 361/443] added different number of quadrature points in fsemi
 and finf

---
 src/MESONT/pair_mesocnt.cpp         | 140 +++++++++++++++++-----------
 src/MESONT/pair_mesocnt.h           |   7 +-
 src/MESONT/pair_mesocnt_viscous.cpp |  86 ++++++++++-------
 3 files changed, 140 insertions(+), 93 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index def7ee5e83..3eef58d946 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -48,7 +48,9 @@ using namespace MathExtra;
 #define SWITCH 1.0e-6
 #define RHOMIN 10.0
 
-#define QUADRATURE 10
+#define QUAD_FINF 129
+#define QUAD_FSEMI 10
+
 #define BISECTION_STEPS 1000000
 #define BISECTION_EPS 1.0e-15
 
@@ -106,9 +108,10 @@ PairMesoCNT::~PairMesoCNT()
     memory->destroy(fglobal);
     memory->destroy(basis);
 
-    memory->destroy(gl_nodes);
-    memory->destroy(gl_weights);
-    memory->destroy(lcache);
+    memory->destroy(gl_nodes_finf);
+    memory->destroy(gl_nodes_fsemi);
+    memory->destroy(gl_weights_finf);
+    memory->destroy(gl_weights_fsemi);
   }
 }
 
@@ -224,15 +227,27 @@ void PairMesoCNT::compute(int eflag, int vflag)
           double ceta = calpha * param[4];
           double seta = salpha * param[4];
           double dsq1 = hsq + seta * seta;
-          if (ceta < param[2]) dsq1 += pow(ceta - param[2], 2);
-          else if (ceta > param[3]) dsq1 += pow(ceta - param[3], 2);
+          if (ceta < param[2]) {
+            double dceta = ceta - param[2];
+            dsq1 += dceta * dceta;
+          }
+          else if (ceta > param[3]) {
+            double dceta = ceta - param[3];
+            dsq1 += dceta * dceta;
+          }
 
           ceta = calpha * param[5];
           seta = salpha * param[5];
           
           double dsq2 = hsq + seta * seta;
-          if (ceta < param[2]) dsq2 += pow(ceta - param[2], 2);
-          else if (ceta > param[3]) dsq2 += pow(ceta - param[3], 2);
+          if (ceta < param[2]) {
+            double dceta = ceta - param[2];
+            dsq2 += dceta * dceta;
+          }
+          else if (ceta > param[3]) {
+            double dceta = ceta - param[3];
+            dsq2 += dceta * dceta;
+          }
 
           if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
 
@@ -466,12 +481,14 @@ void PairMesoCNT::compute(int eflag, int vflag)
           geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
           
           if (param[0] > cutoff) continue;
-          double salpha = sin(param[1]);
-          double sxi1 = salpha * param[2];
-          double sxi2 = salpha * param[3];
-          double hsq = param[0] * param[0];
-          if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq)
-            continue;
+          if (!(param[2] < 0 && param[3] > 0)) {
+            double salpha = sin(param[1]);
+            double sxi1 = salpha * param[2];
+            double sxi2 = salpha * param[3];
+            double hsq = param[0] * param[0];
+            if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq)
+              continue;
+          }
 
           finf(param, evdwl, flocal);
 
@@ -485,27 +502,29 @@ void PairMesoCNT::compute(int eflag, int vflag)
           else geometry(r1, r2, p2, p1, qe, p, m, param, basis);
           
           if (param[0] > cutoff) continue;
-          double hsq = param[0] * param[0];
-          double calpha = cos(param[1]);
-          double etamin = calpha * param[2];
-          double dsq1;
-          if (etamin < param[6]) {
-            dsq1 = hsq + pow(sin(param[1]) * param[6], 2);
-            dsq1 += pow(param[2] - calpha * param[6], 2);
-          }
-          else
-            dsq1 = hsq + pow(sin(param[1]) * param[2], 2);
-          
-          etamin = calpha * param[3];
-          double dsq2;
-          if (etamin < param[6]) {
-            dsq2 = hsq + pow(sin(param[1]) * param[6], 2);
-            dsq2 += pow(param[3] - calpha * param[6], 2);
-          }
-          else
-            dsq2 = hsq + pow(sin(param[1]) * param[3], 2);
+          if (!(param[2] < 0 && param[3] > 0)) {
+            double hsq = param[0] * param[0];
+            double calpha = cos(param[1]);
+            double etamin = calpha * param[2];
+            double dsq1;
+            if (etamin < param[6]) {
+              dsq1 = hsq + pow(sin(param[1]) * param[6], 2);
+              dsq1 += pow(param[2] - calpha * param[6], 2);
+            }
+            else
+              dsq1 = hsq + pow(sin(param[1]) * param[2], 2);
+            
+            etamin = calpha * param[3];
+            double dsq2;
+            if (etamin < param[6]) {
+              dsq2 = hsq + pow(sin(param[1]) * param[6], 2);
+              dsq2 += pow(param[3] - calpha * param[6], 2);
+            }
+            else
+              dsq2 = hsq + pow(sin(param[1]) * param[3], 2);
 
-          if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
+            if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
+          }
 
           fsemi(param, evdwl, fend, flocal);
         }
@@ -686,9 +705,10 @@ void PairMesoCNT::allocate()
   memory->create(fglobal, 4, 3, "pair:fglobal");
   memory->create(basis, 3, 3, "pair:basis");
 
-  memory->create(gl_nodes, QUADRATURE, "pair:gl_nodes");
-  memory->create(gl_weights, QUADRATURE, "pair:gl_weights");
-  memory->create(lcache, QUADRATURE + 1, "pair:lcache");
+  memory->create(gl_nodes_finf, QUAD_FINF, "pair:gl_nodes_finf");
+  memory->create(gl_nodes_fsemi, QUAD_FSEMI, "pair:gl_nodes_fsemi");
+  memory->create(gl_weights_finf, QUAD_FINF, "pair:gl_weights_finf");
+  memory->create(gl_weights_fsemi, QUAD_FSEMI, "pair:gl_weights_fsemi");
 }
 
 /* ----------------------------------------------------------------------
@@ -794,8 +814,10 @@ void PairMesoCNT::coeff(int narg, char **arg)
   memory->destroy(usemi_data);
 
   // compute Gauss-Legendre quadrature nodes and weights
-  gl_init_nodes();
-  gl_init_weights();
+  gl_init_nodes(QUAD_FINF, gl_nodes_finf);
+  gl_init_nodes(QUAD_FSEMI, gl_nodes_fsemi);
+  gl_init_weights(QUAD_FINF, gl_nodes_finf, gl_weights_finf);
+  gl_init_weights(QUAD_FSEMI, gl_nodes_fsemi, gl_weights_fsemi);
 
   int ntypes = atom->ntypes;
   for (int i = 1; i <= ntypes; i++)
@@ -2296,6 +2318,8 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
     if (psi1 < 0 || psi2 < 0) {
       error->warning(FLERR, "Segment - infinite chain interaction outside of interpolation range." 
           " Performance may be poor. Use potential file with lower delta1 and delta2 values.");
+
+      printf("param: %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5]);
     
       double scale = 0.5 * (zeta2 - zeta1);
       double shift = 0.5 * (zeta1 + zeta2);
@@ -2303,11 +2327,11 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
       delta_phi = 0.0;
       delta_dh_phi = 0.0;
 
-      for (int i = 0; i < QUADRATURE; i++) {
-        double zeta = scale * gl_nodes[i] + shift;
+      for (int i = 0; i < QUAD_FINF; i++) {
+        double zeta = scale * gl_nodes_finf[i] + shift;
         double spline_arg = sqrt(hsq + zeta * zeta);
-        delta_phi += gl_weights[i] * spline(spline_arg, hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
-        delta_dh_phi += gl_weights[i] * h * dspline(spline_arg, hstart_uinf, delh_uinf, uinf_coeff, uinf_points) / spline_arg;
+        delta_phi += gl_weights_finf[i] * spline(spline_arg, hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
+        delta_dh_phi += gl_weights_finf[i] * h * dspline(spline_arg, hstart_uinf, delh_uinf, uinf_coeff, uinf_points) / spline_arg;
       }
 
       delta_phi *= scale;
@@ -2421,13 +2445,13 @@ void PairMesoCNT::fsemi(const double *param, double &evdwl, double &fend, double
   double jxi1 = 0;
   double ubar = 0;
 
-  for (int i = 0; i < QUADRATURE; i++) {
-    double xibar = scale * gl_nodes[i] + shift;
+  for (int i = 0; i < QUAD_FSEMI; i++) {
+    double xibar = scale * gl_nodes_fsemi[i] + shift;
     double g = xibar * c1;
     double hbar = sqrt(h * h + g * g);
     double thetabar = xibar * cos_alpha - c2;
 
-    double c = gl_weights[i];
+    double c = gl_weights_fsemi[i];
 
     double u = c *
         spline(hbar, thetabar, hstart_usemi, xistart_usemi, delh_usemi, delxi_usemi, usemi_coeff,
@@ -2490,6 +2514,8 @@ double PairMesoCNT::legendre(int n, double x)
   if (n == 0) return 1.0;
   if (n == 1) return x;
 
+  std::vector<double> lcache(n + 1, 0.0);
+
   lcache[0] = 1.0;
   lcache[1] = x;
 
@@ -2504,26 +2530,26 @@ double PairMesoCNT::legendre(int n, double x)
    find all roots of Legendre polynomial
 ------------------------------------------------------------------------- */
 
-void PairMesoCNT::gl_init_nodes()
+void PairMesoCNT::gl_init_nodes(int quad, double *gl_nodes)
 {
   int k_start, k_end, k_offset;
-  if (QUADRATURE % 2) {
+  if (quad % 2) {
     k_start = 1;
-    k_end = (QUADRATURE - 1) / 2 + 1;
+    k_end = (quad - 1) / 2 + 1;
     k_offset = 2;
     gl_nodes[k_end - 1] = 0.0;
   }
   else {
     k_start = 0;
-    k_end = QUADRATURE / 2;
+    k_end = quad / 2;
     k_offset = 1;
   }
 
   int root = 0;
   for (int k = k_start; k < k_end; k++) {
 
-    double theta = (ceil(0.5 * QUADRATURE) - 0.25 - k) * MY_PI / (QUADRATURE + 0.5);
-    double a = cos((ceil(0.5 * QUADRATURE) - k) * MY_PI / (QUADRATURE + 1.0));
+    double theta = (ceil(0.5 * quad) - 0.25 - k) * MY_PI / (quad + 0.5);
+    double a = cos((ceil(0.5 * quad) - k) * MY_PI / (quad + 1.0));
     double b = cos(theta);
     double c;
 
@@ -2533,8 +2559,8 @@ void PairMesoCNT::gl_init_nodes()
 
     do {
       c = 0.5 * (a + b);
-      if (legendre(QUADRATURE, c) == 0.0) break;
-      if (legendre(QUADRATURE, a) * legendre(QUADRATURE, c) < 0)
+      if (legendre(quad, c) == 0.0) break;
+      if (legendre(quad, a) * legendre(quad, c) < 0)
         b = c;
       else
         a = c;
@@ -2552,11 +2578,11 @@ void PairMesoCNT::gl_init_nodes()
    find all Gauss-Legendre quadrature weights
 ------------------------------------------------------------------------- */
 
-void PairMesoCNT::gl_init_weights()
+void PairMesoCNT::gl_init_weights(int quad, double *gl_nodes, double *gl_weights)
 {
-  for (int i = 0; i < QUADRATURE; i++) {
+  for (int i = 0; i < quad; i++) {
     double x = gl_nodes[i];
-    double dlegendre = QUADRATURE * (x * legendre(QUADRATURE, x) - legendre(QUADRATURE - 1, x)) / (x * x - 1.0);
+    double dlegendre = quad * (x * legendre(quad, x) - legendre(quad - 1, x)) / (x * x - 1.0);
 
     gl_weights[i] = 2.0 / ((1.0 - x*x) * dlegendre * dlegendre);
   }
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index 9a2ec0fec4..c3092c3721 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -56,7 +56,8 @@ class PairMesoCNT : public Pair {
   double *param, *w, *wnode;
   double **dq_w;
   double ***q1_dq_w, ***q2_dq_w;
-  double *gl_nodes, *gl_weights, *lcache;
+  double *gl_nodes_finf, *gl_nodes_fsemi; 
+  double *gl_weights_finf, *gl_weights_fsemi;
   double *uinf_data, *gamma_data, **phi_data, **usemi_data;
   double **uinf_coeff, **gamma_coeff, ****phi_coeff, ****usemi_coeff;
   double **flocal, **fglobal, **basis;
@@ -89,8 +90,8 @@ class PairMesoCNT : public Pair {
   // Legendre-Gauss integration
   
   double legendre(int, double);
-  void gl_init_nodes();
-  void gl_init_weights();
+  void gl_init_nodes(int, double *);
+  void gl_init_weights(int, double *, double *);
 
   // inlined functions for efficiency
 
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 7e7069a7f9..49ae55b6b4 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -41,6 +41,9 @@ using namespace MathExtra;
 #define SELF_CUTOFF 3
 #define RHOMIN 10.0
 
+#define QUAD_FINF 129
+#define QUAD_FSEMI 10
+
 /* ---------------------------------------------------------------------- */
 
 void PairMesoCNTViscous::compute(int eflag, int vflag)
@@ -179,15 +182,27 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           double ceta = calpha * param[4];
           double seta = salpha * param[4];
           double dsq1 = hsq + seta * seta;
-          if (ceta < param[2]) dsq1 += pow(ceta - param[2], 2);
-          else if (ceta > param[3]) dsq1 += pow(ceta - param[3], 2);
+          if (ceta < param[2]) {
+            double dceta = ceta - param[2];
+            dsq1 += dceta * dceta;
+          }
+          else if (ceta > param[3]) {
+            double dceta = ceta - param[3];
+            dsq1 += dceta * dceta;
+          }
 
           ceta = calpha * param[5];
           seta = salpha * param[5];
           
           double dsq2 = hsq + seta * seta;
-          if (ceta < param[2]) dsq2 += pow(ceta - param[2], 2);
-          else if (ceta > param[3]) dsq2 += pow(ceta - param[3], 2);
+          if (ceta < param[2]) {
+            double dceta = ceta - param[2];
+            dsq2 += dceta * dceta;
+          }
+          else if (ceta > param[3]) {
+            double dceta = ceta - param[3];
+            dsq2 += dceta * dceta;
+          }
 
           if (dsq1 > cutoffsq && dsq2 > cutoffsq) 
             continue;
@@ -478,13 +493,15 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
           
           if (param[0] > cutoff) continue;
-          double salpha = sin(param[1]);
-          double sxi1 = salpha * param[2];
-          double sxi2 = salpha * param[3];
-          double hsq = param[0] * param[0];
+          if (!(param[2] < 0 && param[3] > 0)) {
+            double salpha = sin(param[1]);
+            double sxi1 = salpha * param[2];
+            double sxi2 = salpha * param[3];
+            double hsq = param[0] * param[0];
 
-          if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq)
-            continue;
+            if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq) 
+              continue;
+          }
 
           finf(param, evdwl, flocal);
 
@@ -498,28 +515,29 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           else geometry(r1, r2, p2, p1, qe, p, m, param, basis);
           
           if (param[0] > cutoff) continue;
-          double hsq = param[0] * param[0];
-          double calpha = cos(param[1]);
-          double etamin = calpha * param[2];
-          double dsq1;
-          if (etamin < param[6]) {
-            dsq1 = hsq + pow(sin(param[1]) * param[6], 2);
-            dsq1 += pow(param[2] - calpha * param[6], 2);
+            if (!(param[2] < 0 && param[3] > 0)) {
+            double hsq = param[0] * param[0];
+            double calpha = cos(param[1]);
+            double etamin = calpha * param[2];
+            double dsq1;
+            if (etamin < param[6]) {
+              dsq1 = hsq + pow(sin(param[1]) * param[6], 2);
+              dsq1 += pow(param[2] - calpha * param[6], 2);
+            }
+            else
+              dsq1 = hsq + pow(sin(param[1]) * param[2], 2);
+            
+            etamin = calpha * param[3];
+            double dsq2;
+            if (etamin < param[6]) {
+              dsq2 = hsq + pow(sin(param[1]) * param[6], 2);
+              dsq2 += pow(param[3] - calpha * param[6], 2);
+            }
+            else
+              dsq2 = hsq + pow(sin(param[1]) * param[3], 2);
+            
+            if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
           }
-          else
-            dsq1 = hsq + pow(sin(param[1]) * param[2], 2);
-          
-          etamin = calpha * param[3];
-          double dsq2;
-          if (etamin < param[6]) {
-            dsq2 = hsq + pow(sin(param[1]) * param[6], 2);
-            dsq2 += pow(param[3] - calpha * param[6], 2);
-          }
-          else
-            dsq2 = hsq + pow(sin(param[1]) * param[3], 2);
-
-          if (dsq1 > cutoffsq && dsq2 > cutoffsq) 
-            continue;
 
           fsemi(param, evdwl, fend, flocal);
         }
@@ -757,8 +775,10 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
   memory->destroy(usemi_data);
   
   // compute Gauss-Legendre quadrature nodes and weights
-  gl_init_nodes();
-  gl_init_weights();
+  gl_init_nodes(QUAD_FINF, gl_nodes_finf);
+  gl_init_nodes(QUAD_FSEMI, gl_nodes_fsemi);
+  gl_init_weights(QUAD_FINF, gl_nodes_finf, gl_weights_finf);
+  gl_init_weights(QUAD_FSEMI, gl_nodes_fsemi, gl_weights_fsemi);
 
   int ntypes = atom->ntypes;
   for (int i = 1; i <= ntypes; i++)

From 4acb5a22dba4ad74787dc4ee4c2bb940bc830b55 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 29 Aug 2022 12:42:18 +0100
Subject: [PATCH 362/443] updated finf interpolation warning

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

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 3eef58d946..fdab89e611 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -2316,8 +2316,8 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
     // use numerical integration to calculate phi and its derivatives directly rather than using splines
     
     if (psi1 < 0 || psi2 < 0) {
-      error->warning(FLERR, "Segment - infinite chain interaction outside of interpolation range." 
-          " Performance may be poor. Use potential file with lower delta1 and delta2 values.");
+      error->warning(FLERR, "Segment - infinite chain interaction outside of interpolation range. "
+          "Attempting numerical integration, but performance may be poor and simulation likely unstable.");
 
       printf("param: %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5]);
     

From 26490f402137dbc5735e5a6f4689832b62876ce2 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 29 Aug 2022 13:00:20 +0100
Subject: [PATCH 363/443] clang-formatted all mesocnt code files

---
 src/MESONT/angle_mesocnt.cpp        |  38 ++--
 src/MESONT/angle_mesocnt.h          |   1 -
 src/MESONT/bond_mesocnt.cpp         |  16 +-
 src/MESONT/bond_mesocnt.h           |   2 +-
 src/MESONT/pair_mesocnt.cpp         | 282 ++++++++++++++--------------
 src/MESONT/pair_mesocnt.h           |   8 +-
 src/MESONT/pair_mesocnt_viscous.cpp | 135 +++++++------
 src/MESONT/pair_mesocnt_viscous.h   |   5 +-
 8 files changed, 238 insertions(+), 249 deletions(-)

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index 8dfe856942..9f1516a338 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -119,7 +119,7 @@ void AngleMesoCNT::compute(int eflag, int vflag)
     // force & energy
 
     dtheta = acos(c) - theta0[type];
-    
+
     // harmonic bending
     if (!buckling[type] || fabs(dtheta) < thetab[type]) {
       tk = kh[type] * dtheta;
@@ -130,7 +130,8 @@ void AngleMesoCNT::compute(int eflag, int vflag)
     }
     // bending buckling
     else {
-      if (eflag) eangle = kb[type] * fabs(dtheta) + thetab[type] * (kh[type] * thetab[type] - kb[type]);
+      if (eflag)
+        eangle = kb[type] * fabs(dtheta) + thetab[type] * (kh[type] * thetab[type] - kb[type]);
       a = kb[type] * s;
 
       buckled[i2] = 1;
@@ -189,7 +190,6 @@ void AngleMesoCNT::allocate()
   for (int i = 1; i < np1; i++) setflag[i] = 0;
 }
 
-
 /* ----------------------------------------------------------------------
    set coeffs for one or more types
 ------------------------------------------------------------------------- */
@@ -197,17 +197,18 @@ void AngleMesoCNT::allocate()
 void AngleMesoCNT::coeff(int narg, char **arg)
 {
   if (narg < 1) error->all(FLERR, "Incorrect args for angle coefficients");
-  
+
   bool buckling_one;
   if (strcmp(arg[1], "buckling") == 0)
     buckling_one = true;
   else if (strcmp(arg[1], "harmonic") == 0)
     buckling_one = false;
   else
-    error->all(FLERR, "Unknown first argument for angle coefficients, must be 'buckling' or 'harmonic'");
+    error->all(FLERR,
+               "Unknown first argument for angle coefficients, must be 'buckling' or 'harmonic'");
 
   // units, eV to energy unit conversion
-  
+
   double ang = force->angstrom;
   double eunit;
   if (strcmp(update->unit_style, "lj") == 0)
@@ -237,19 +238,18 @@ void AngleMesoCNT::coeff(int narg, char **arg)
       if (narg != 6) error->all(FLERR, "Incorrect args for custom angle coefficients");
       kb_one = utils::numeric(FLERR, arg[4], false, lmp);
       thetab_one = utils::numeric(FLERR, arg[5], false, lmp);
-    }
-    else if (narg != 4) error->all(FLERR, "Incorrect args for custom angle coefficients");
+    } else if (narg != 4)
+      error->all(FLERR, "Incorrect args for custom angle coefficients");
 
     kh_one = utils::numeric(FLERR, arg[3], false, lmp);
-  }
-  else if (strcmp(arg[2], "C") == 0) {
+  } else if (strcmp(arg[2], "C") == 0) {
     if (narg != 6) error->all(FLERR, "Incorrect args for 'C' preset in angle coefficients");
     int n = utils::inumeric(FLERR, arg[3], false, lmp);
     int m = utils::inumeric(FLERR, arg[4], false, lmp);
     double l = utils::numeric(FLERR, arg[5], false, lmp);
-  
-    double r_ang = sqrt(3.0 * (n*n + n*m + m*m)) * A_CC / MY_2PI;
-  
+
+    double r_ang = sqrt(3.0 * (n * n + n * m + m * m)) * A_CC / MY_2PI;
+
     // empirical parameters
 
     double k = 63.80 * pow(r_ang, 2.93) * eunit * ang;
@@ -259,8 +259,7 @@ void AngleMesoCNT::coeff(int narg, char **arg)
       kb_one = 0.7 * k / (275.0 * ang);
       thetab_one = 180.0 / MY_PI * atan(l / (275.0 * ang));
     }
-  }
-  else
+  } else
     error->all(FLERR, "Unknown preset in angle coefficients");
 
   // set safe default values for buckling parameters if buckling is disabled
@@ -269,7 +268,7 @@ void AngleMesoCNT::coeff(int narg, char **arg)
     kb_one = 0.0;
     thetab_one = 180.0;
   }
-  
+
   if (!allocated) allocate();
 
   int ilo, ihi;
@@ -295,7 +294,7 @@ void AngleMesoCNT::init_style()
 {
   char *id_fix = utils::strdup("angle_mesocnt_buckled");
   if (modify->find_fix(id_fix) < 0)
-    modify->add_fix(std::string(id_fix)+" all property/atom i_buckled ghost yes");
+    modify->add_fix(std::string(id_fix) + " all property/atom i_buckled ghost yes");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -376,12 +375,13 @@ double AngleMesoCNT::single(int type, int i1, int i2, int i3)
   if (c < -1.0) c = -1.0;
 
   double dtheta = acos(c) - theta0[type];
-  
+
   // harmonic bending
   if (!buckling[type] || dtheta < thetab[type]) {
     double tk = kh[type] * dtheta;
     return tk * dtheta;
   }
   // bending buckling
-  else return kb[type] * dtheta + thetab[type] * (kh[type] * thetab[type] - kb[type]);
+  else
+    return kb[type] * dtheta + thetab[type] * (kh[type] * thetab[type] - kb[type]);
 }
diff --git a/src/MESONT/angle_mesocnt.h b/src/MESONT/angle_mesocnt.h
index 0a9a6e93f8..19e974fe1f 100644
--- a/src/MESONT/angle_mesocnt.h
+++ b/src/MESONT/angle_mesocnt.h
@@ -36,7 +36,6 @@ class AngleMesoCNT : public Angle {
   double single(int, int, int, int) override;
 
  protected:
-
   bool *buckling;
   double *kh, *kb, *thetab, *theta0;
 
diff --git a/src/MESONT/bond_mesocnt.cpp b/src/MESONT/bond_mesocnt.cpp
index ca889bfac7..0b8b241cdc 100644
--- a/src/MESONT/bond_mesocnt.cpp
+++ b/src/MESONT/bond_mesocnt.cpp
@@ -55,9 +55,9 @@ BondMesoCNT::~BondMesoCNT()
 void BondMesoCNT::coeff(int narg, char **arg)
 {
   if (narg < 1) error->all(FLERR, "Incorrect args for bond coefficients");
-  
+
   // units, eV to energy unit conversion
-  
+
   double ang = force->angstrom;
   double eunit;
   if (strcmp(update->unit_style, "lj") == 0)
@@ -86,18 +86,16 @@ void BondMesoCNT::coeff(int narg, char **arg)
     if (narg != 4) error->all(FLERR, "Incorrect args for custom bond coefficients");
     k_one = utils::numeric(FLERR, arg[2], false, lmp);
     r0_one = utils::numeric(FLERR, arg[3], false, lmp);
-  }
-  else if (strcmp(arg[1], "C") == 0) {
+  } else if (strcmp(arg[1], "C") == 0) {
     if (narg != 5) error->all(FLERR, "Incorrect args for 'C' preset in bond coefficients");
     int n = utils::inumeric(FLERR, arg[2], false, lmp);
     int m = utils::inumeric(FLERR, arg[3], false, lmp);
     r0_one = utils::numeric(FLERR, arg[4], false, lmp);
-    
-    double r_ang = sqrt(3.0 * (n*n + n*m + m*m)) * A_CC / MY_2PI;
+
+    double r_ang = sqrt(3.0 * (n * n + n * m + m * m)) * A_CC / MY_2PI;
     k_one = 0.5 * (86.64 + 100.56 * r_ang) * eunit / (ang * r0_one);
-  }
-  else
-    error->all(FLERR, "Unknown preset in bond  coefficients");
+  } else
+    error->all(FLERR, "Unknown preset in bond coefficients");
 
   if (!allocated) allocate();
 
diff --git a/src/MESONT/bond_mesocnt.h b/src/MESONT/bond_mesocnt.h
index 6cd3f468af..813db3ec4d 100644
--- a/src/MESONT/bond_mesocnt.h
+++ b/src/MESONT/bond_mesocnt.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #ifdef BOND_CLASS
-BondStyle(mesocnt,BondMesoCNT);
+BondStyle(mesocnt, BondMesoCNT);
 #else
 
 #ifndef LMP_BOND_MESOCNT_H
diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index fdab89e611..d63743f5a9 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -153,8 +153,10 @@ void PairMesoCNT::compute(int eflag, int vflag)
   // update bond neighbor list when necessary
 
   if (update->ntimestep == neighbor->lastcall) {
-    if (neigh_flag) bond_neigh_topo();
-    else bond_neigh_id();
+    if (neigh_flag)
+      bond_neigh_topo();
+    else
+      bond_neigh_id();
   }
 
   // iterate over all bonds
@@ -176,7 +178,7 @@ void PairMesoCNT::compute(int eflag, int vflag)
     for (j = 0; j < numchain; j++) {
       clen = nchain[j];
       if (clen < 2) continue;
-      
+
       // check if segment-segment interactions are necessary
 
       endflag = end[j];
@@ -219,7 +221,7 @@ void PairMesoCNT::compute(int eflag, int vflag)
 
           geometry(r1, r2, q1, q2, q1, p, m, param, basis);
           if (param[0] > cutoff) continue;
-          
+
           double calpha = cos(param[1]);
           double salpha = sin(param[1]);
           double hsq = param[0] * param[0];
@@ -230,21 +232,19 @@ void PairMesoCNT::compute(int eflag, int vflag)
           if (ceta < param[2]) {
             double dceta = ceta - param[2];
             dsq1 += dceta * dceta;
-          }
-          else if (ceta > param[3]) {
+          } else if (ceta > param[3]) {
             double dceta = ceta - param[3];
             dsq1 += dceta * dceta;
           }
 
           ceta = calpha * param[5];
           seta = salpha * param[5];
-          
+
           double dsq2 = hsq + seta * seta;
           if (ceta < param[2]) {
             double dceta = ceta - param[2];
             dsq2 += dceta * dceta;
-          }
-          else if (ceta > param[3]) {
+          } else if (ceta > param[3]) {
             double dceta = ceta - param[3];
             dsq2 += dceta * dceta;
           }
@@ -252,14 +252,15 @@ void PairMesoCNT::compute(int eflag, int vflag)
           if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
 
           int jj1, jj2;
-          
+
           if (dsq1 < dsq2) {
             jj1 = j1;
             jj2 = j2;
-          }
-          else {
-            if (param[1] > MY_PI) param[1] -= MY_PI;
-            else param[1] += MY_PI;
+          } else {
+            if (param[1] > MY_PI)
+              param[1] -= MY_PI;
+            else
+              param[1] += MY_PI;
 
             double temp = -param[5];
             param[5] = -param[4];
@@ -267,17 +268,17 @@ void PairMesoCNT::compute(int eflag, int vflag)
             param[6] = temp;
 
             negate3(m);
-          
+
             jj1 = j2;
             jj2 = j1;
           }
 
           // first force contribution
 
-          fsemi(param, evdwl, fend, flocal);          
+          fsemi(param, evdwl, fend, flocal);
 
           if (evdwl == 0.0) continue;
-          
+
           // transform to global coordinate system
 
           matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
@@ -294,11 +295,11 @@ void PairMesoCNT::compute(int eflag, int vflag)
           cross3(delr1, fglobal[0], t1);
           cross3(delr2, fglobal[1], t2);
           add3(t1, t2, torque);
-        
+
           cross3(torque, m, ftorque);
           lp = param[5] - param[4];
           scale3(1.0 / lp, ftorque);
-          
+
           add3(ftotal, ftorque, fglobal[2]);
           sub3(ftotal, ftorque, fglobal[3]);
 
@@ -309,7 +310,7 @@ void PairMesoCNT::compute(int eflag, int vflag)
           scaleadd3(0.5, fglobal[2], f[jj1], f[jj1]);
           scaleadd3(0.5, fglobal[3], f[jj2], f[jj2]);
           scaleadd3(0.5 * fend, m, f[jj1], f[jj1]);
-          
+
           // add energy
 
           if (eflag_either) {
@@ -323,13 +324,13 @@ void PairMesoCNT::compute(int eflag, int vflag)
               eatom[jj2] += evdwl_atom;
             }
           }
-          
+
           // second force contribution
 
           param[6] += lp;
-          
+
           fsemi(param, evdwl, fend, flocal);
-          
+
           if (evdwl == 0.0) continue;
 
           // transform to global coordinate system
@@ -350,10 +351,10 @@ void PairMesoCNT::compute(int eflag, int vflag)
           cross3(delr1, fglobal[0], t1);
           cross3(delr2, fglobal[1], t2);
           add3(t1, t2, torque);
-        
+
           cross3(torque, m, ftorque);
           scale3(1.0 / lp, ftorque);
-          
+
           add3(ftotal, ftorque, fglobal[2]);
           sub3(ftotal, ftorque, fglobal[3]);
 
@@ -379,10 +380,8 @@ void PairMesoCNT::compute(int eflag, int vflag)
               eatom[jj2] += evdwl_atom;
             }
           }
-
         }
-      }
-      else {
+      } else {
 
         // segment-chain interaction
 
@@ -475,32 +474,33 @@ void PairMesoCNT::compute(int eflag, int vflag)
         // compute geometry and forces
 
         if (endflag == 0) {
-          
+
           // infinite CNT case
-          
+
           geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
-          
+
           if (param[0] > cutoff) continue;
           if (!(param[2] < 0 && param[3] > 0)) {
             double salpha = sin(param[1]);
             double sxi1 = salpha * param[2];
             double sxi2 = salpha * param[3];
             double hsq = param[0] * param[0];
-            if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq)
-              continue;
+            if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq) continue;
           }
 
           finf(param, evdwl, flocal);
 
         } else {
-          
+
           // semi-infinite CNT case
           // endflag == 1: CNT end at start of chain
           // endflag == 2: CNT end at end of chain
-        
-          if (endflag == 1) geometry(r1, r2, p1, p2, qe, p, m, param, basis);
-          else geometry(r1, r2, p2, p1, qe, p, m, param, basis);
-          
+
+          if (endflag == 1)
+            geometry(r1, r2, p1, p2, qe, p, m, param, basis);
+          else
+            geometry(r1, r2, p2, p1, qe, p, m, param, basis);
+
           if (param[0] > cutoff) continue;
           if (!(param[2] < 0 && param[3] > 0)) {
             double hsq = param[0] * param[0];
@@ -510,17 +510,15 @@ void PairMesoCNT::compute(int eflag, int vflag)
             if (etamin < param[6]) {
               dsq1 = hsq + pow(sin(param[1]) * param[6], 2);
               dsq1 += pow(param[2] - calpha * param[6], 2);
-            }
-            else
+            } else
               dsq1 = hsq + pow(sin(param[1]) * param[2], 2);
-            
+
             etamin = calpha * param[3];
             double dsq2;
             if (etamin < param[6]) {
               dsq2 = hsq + pow(sin(param[1]) * param[6], 2);
               dsq2 += pow(param[3] - calpha * param[6], 2);
-            }
-            else
+            } else
               dsq2 = hsq + pow(sin(param[1]) * param[3], 2);
 
             if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
@@ -718,9 +716,9 @@ void PairMesoCNT::allocate()
 void PairMesoCNT::settings(int narg, char **arg)
 {
   if (narg < 1 || narg > 3) error->all(FLERR, "Illegal pair_style command");
-  
+
   neigh_cutoff = utils::numeric(FLERR, arg[0], false, lmp);
-  
+
   // segment flag (default false)
 
   if (narg > 1) {
@@ -729,9 +727,10 @@ void PairMesoCNT::settings(int narg, char **arg)
     else if (strcmp(arg[1], "chain") == 0)
       segment_flag = false;
     else
-      error->all(FLERR, "Unknown second argument in pair_style mesocnt command, must be 'chain' or 'segment'");
-  }
-  else
+      error->all(
+          FLERR,
+          "Unknown second argument in pair_style mesocnt command, must be 'chain' or 'segment'");
+  } else
     segment_flag = false;
 
   // neigh flag (default false)
@@ -742,11 +741,11 @@ void PairMesoCNT::settings(int narg, char **arg)
     else if (strcmp(arg[2], "id") == 0)
       neigh_flag = false;
     else
-      error->all(FLERR, "Unknown third argument in pair_style mesocnt command, must be 'id' or 'topology'");
-  }
-  else
+      error->all(
+          FLERR,
+          "Unknown third argument in pair_style mesocnt command, must be 'id' or 'topology'");
+  } else
     neigh_flag = false;
-
 }
 
 /* ----------------------------------------------------------------------
@@ -833,7 +832,7 @@ void PairMesoCNT::init_style()
   if (atom->tag_enable == 0) error->all(FLERR, "Pair style mesocnt requires atom IDs");
   if (force->newton_pair == 0) error->all(FLERR, "Pair style mesocnt requires newton pair on");
   if (force->special_lj[1] == 0.0 || force->special_lj[2] == 0.0 || force->special_lj[3] == 0.0)
-    error->all(FLERR,"Pair mesocnt requires special_bond lj x y z to have non-zero x, y and z");
+    error->all(FLERR, "Pair mesocnt requires special_bond lj x y z to have non-zero x, y and z");
 
   // need a full neighbor list
 
@@ -905,7 +904,7 @@ void PairMesoCNT::bond_neigh_id()
   memory->destroy(nchainlist);
   memory->destroy(endlist);
   memory->destroy(chainlist);
-  
+
   memory->grow(selfid, nbondlist, "pair:selfid");
   memory->grow(selfpos, nbondlist, 2, "pair:selfpos");
 
@@ -952,10 +951,10 @@ void PairMesoCNT::bond_neigh_id()
       if (nchain_max < nchain[j]) nchain_max = nchain[j];
 
     // find selfid and selfpos
-    
+
     tagint tag1 = atom->tag[bondlist[i][0]];
     tagint tag2 = atom->tag[bondlist[i][1]];
-    
+
     bool found1 = false;
     bool found2 = false;
 
@@ -966,8 +965,7 @@ void PairMesoCNT::bond_neigh_id()
           selfid[i] = j;
           selfpos[i][0] = k;
           found1 = true;
-        }
-        else if (tag2 == temp_tag) {
+        } else if (tag2 == temp_tag) {
           selfid[i] = j;
           selfpos[i][1] = k;
           found2 = true;
@@ -1012,12 +1010,12 @@ void PairMesoCNT::bond_neigh_topo()
   comm->forward_comm(this);
 
   // create version of atom->special with local ids and correct images
-  
+
   int atom1, atom2;
   int **special_local;
-  memory->create(special_local, nlocal+nghost, 2, "pair:special_local");
-  
-  for (int i = 0; i < nlocal+nghost; i++) {
+  memory->create(special_local, nlocal + nghost, 2, "pair:special_local");
+
+  for (int i = 0; i < nlocal + nghost; i++) {
     atom1 = atom->map(special[i][0]);
     special_local[i][0] = domain->closest_image(i, atom1);
     if (nspecial[i][0] == 1)
@@ -1031,7 +1029,7 @@ void PairMesoCNT::bond_neigh_topo()
   int *numneigh = list->numneigh;
   int *numneigh_max;
   memory->create(numneigh_max, nbondlist, "pair:numneigh_max");
-  
+
   for (int i = 0; i < nbondlist; i++) {
     int i1 = bondlist[i][0];
     int i2 = bondlist[i][1];
@@ -1074,20 +1072,20 @@ void PairMesoCNT::bond_neigh_topo()
   memory->grow(selfpos, nbondlist, 2, "pair:selfpos");
 
   // split neighbor list into neighbor chains based on bond topology
-  
+
   int **chainid, **chainpos;
   memory->create_ragged(chainid, nbondlist, reduced_nlist, "pair:chainid");
-  memory->create_ragged(chainpos, nbondlist, reduced_nlist, "pair:chainpos");  
+  memory->create_ragged(chainpos, nbondlist, reduced_nlist, "pair:chainpos");
   memory->create(numchainlist, nbondlist, "pair:numchainlist");
 
   bool empty_neigh = true;
   for (int i = 0; i < nbondlist; i++) {
-    
+
     numchainlist[i] = 0;
     if (reduced_nlist[i] == 0) continue;
 
     // map local ids to reduced neighbor list ids
-    
+
     std::unordered_map<int, int> reduced_map;
     for (int j = 0; j < reduced_nlist[i]; j++) {
       reduced_map[reduced_neighlist[i][j]] = j;
@@ -1097,25 +1095,24 @@ void PairMesoCNT::bond_neigh_topo()
     // assign chain ids and positions
 
     for (int j = 0; j < reduced_nlist[i]; j++) {
-      
+
       // skip if atom is already assigned to a chain
 
       if (chainid[i][j] != -1) continue;
 
       // iterate along bonded atoms in both directions
-      
+
       chainid[i][j] = numchainlist[i];
       chainpos[i][j] = 0;
 
       if (reduced_neighlist[i][j] == bondlist[i][0]) {
         selfid[i] = numchainlist[i];
         selfpos[i][0] = 0;
-      }
-      else if (reduced_neighlist[i][j] == bondlist[i][1]) {
+      } else if (reduced_neighlist[i][j] == bondlist[i][1]) {
         selfid[i] = numchainlist[i];
         selfpos[i][1] = 0;
       }
-      
+
       int curr_local, next_local;
       int curr_reduced, next_reduced;
 
@@ -1129,21 +1126,19 @@ void PairMesoCNT::bond_neigh_topo()
           try {
             curr_reduced = reduced_map.at(curr_local);
             next_reduced = reduced_map.at(next_local);
-          }
-          catch (const std::out_of_range& e) {
+          } catch (const std::out_of_range &e) {
             break;
           }
 
           chainid[i][next_reduced] = numchainlist[i];
           if (k == 0)
             chainpos[i][next_reduced] = chainpos[i][curr_reduced] - 1;
-          else 
+          else
             chainpos[i][next_reduced] = chainpos[i][curr_reduced] + 1;
           if (special_local[next_local][0] != curr_local) {
             curr_local = next_local;
             next_local = special_local[next_local][0];
-          }
-          else {
+          } else {
             curr_local = next_local;
             next_local = special_local[next_local][1];
           }
@@ -1151,8 +1146,7 @@ void PairMesoCNT::bond_neigh_topo()
           if (curr_local == bondlist[i][0]) {
             selfid[i] = numchainlist[i];
             selfpos[i][0] = chainpos[i][next_reduced];
-          }
-          else if (curr_local == bondlist[i][1]) {
+          } else if (curr_local == bondlist[i][1]) {
             selfid[i] = numchainlist[i];
             selfpos[i][1] = chainpos[i][next_reduced];
           }
@@ -1162,7 +1156,7 @@ void PairMesoCNT::bond_neigh_topo()
     }
     if (numchainlist[i]) empty_neigh = false;
   }
- 
+
   memory->destroy(special_local);
 
   // count neighbor chain lengths per bond
@@ -1178,7 +1172,7 @@ void PairMesoCNT::bond_neigh_topo()
       chainpos_min[i][j] = 0;
       chainpos_max[i][j] = 0;
     }
-    
+
     for (int j = 0; j < reduced_nlist[i]; j++) {
       int cid = chainid[i][j];
       int cpos = chainpos[i][j];
@@ -1210,7 +1204,7 @@ void PairMesoCNT::bond_neigh_topo()
     selfpos[i][1] -= chainpos_min[i][selfid[i]];
 
     // sort atoms into chain lists
-    
+
     for (int j = 0; j < reduced_nlist[i]; j++) {
       int cid = chainid[i][j];
       int cpos = chainpos[i][j] - chainpos_min[i][cid];
@@ -1222,15 +1216,19 @@ void PairMesoCNT::bond_neigh_topo()
     for (int j = 0; j < numchainlist[i]; j++) {
       int clen = nchainlist[i][j];
       int cstart = chainlist[i][j][0];
-      int cend = chainlist[i][j][clen-1];
+      int cend = chainlist[i][j][clen - 1];
 
       bool estart = match_end(type[cstart]);
       bool eend = match_end(type[cend]);
 
-      if (estart && eend) endlist[i][j] = 3;
-      else if (estart) endlist[i][j] = 1;
-      else if (eend) endlist[i][j] = 2;
-      else endlist[i][j] = 0;
+      if (estart && eend)
+        endlist[i][j] = 3;
+      else if (estart)
+        endlist[i][j] = 1;
+      else if (eend)
+        endlist[i][j] = 2;
+      else
+        endlist[i][j] = 0;
     }
   }
 
@@ -1270,49 +1268,42 @@ void PairMesoCNT::neigh_common(int i1, int i2, int &numred, int *redlist)
   int *neighlist1, *neighlist2;
 
   numred = 0;
-  
+
   // prevent ghost atom with undefined neighbors
 
   if (i1 > nlocal - 1 && i2 > nlocal - 1) {
     return;
-  }
-  else if (i1 > nlocal - 1) {
+  } else if (i1 > nlocal - 1) {
     numneigh2 = numneigh[i2];
     neighlist2 = firstneigh[i2];
     redlist[numred++] = i2;
-    for (int j = 0; j < numneigh2; j++)
-      redlist[numred++] = neighlist2[j] & NEIGHMASK;
+    for (int j = 0; j < numneigh2; j++) redlist[numred++] = neighlist2[j] & NEIGHMASK;
     return;
-  }
-  else if (i2 > nlocal - 1) {
+  } else if (i2 > nlocal - 1) {
     numneigh1 = numneigh[i1];
     neighlist1 = firstneigh[i1];
     redlist[numred++] = i1;
-    for (int j = 0; j < numneigh1; j++)
-      redlist[numred++] = neighlist1[j] & NEIGHMASK;
+    for (int j = 0; j < numneigh1; j++) redlist[numred++] = neighlist1[j] & NEIGHMASK;
     return;
-  }
-  else {
+  } else {
     numneigh1 = numneigh[i1];
     numneigh2 = numneigh[i2];
     neighlist1 = firstneigh[i1];
     neighlist2 = firstneigh[i2];
-    
-    for (int j = 0; j < numneigh1; j++)
-      neighlist1[j] &= NEIGHMASK;
-    for (int j = 0; j < numneigh2; j++)
-      neighlist2[j] &= NEIGHMASK;
+
+    for (int j = 0; j < numneigh1; j++) neighlist1[j] &= NEIGHMASK;
+    for (int j = 0; j < numneigh2; j++) neighlist2[j] &= NEIGHMASK;
 
     // sort and unify of neighbor lists
-    
+
     std::sort(neighlist1, neighlist1 + numneigh1);
     std::sort(neighlist2, neighlist2 + numneigh2);
     std::vector<int> temp;
-    std::set_union(neighlist1, neighlist1 + numneigh1, neighlist2, neighlist2 + numneigh2, std::back_inserter(temp));
-    
-    for (const auto &j : temp)
-      redlist[numred++] = j;
-    
+    std::set_union(neighlist1, neighlist1 + numneigh1, neighlist2, neighlist2 + numneigh2,
+                   std::back_inserter(temp));
+
+    for (const auto &j : temp) redlist[numred++] = j;
+
     return;
   }
 }
@@ -1406,10 +1397,14 @@ void PairMesoCNT::chain_split(int *redlist, int numred, int *nchain, int **chain
     bool estart = match_end(type[cstart]);
     bool eend = match_end(type[cend]);
 
-    if (estart && eend) end[j] = 3;
-    else if (estart) end[j] = 1;
-    else if (eend) end[j] = 2;
-    else end[j] = 0;
+    if (estart && eend)
+      end[j] = 3;
+    else if (estart)
+      end[j] = 1;
+    else if (eend)
+      end[j] = 2;
+    else
+      end[j] = 0;
   }
 }
 
@@ -1437,10 +1432,9 @@ void PairMesoCNT::sort(int *list, int size)
 
 /* ---------------------------------------------------------------------- */
 
-int PairMesoCNT::pack_forward_comm(int n, int *list, double *buf,
-                               int /*pbc_flag*/, int * /*pbc*/)
+int PairMesoCNT::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/)
 {
-  int i,j,m;
+  int i, j, m;
 
   m = 0;
   for (i = 0; i < n; i++) {
@@ -1459,15 +1453,14 @@ int PairMesoCNT::pack_forward_comm(int n, int *list, double *buf,
 
 void PairMesoCNT::unpack_forward_comm(int n, int first, double *buf)
 {
-  int i,m,last;
+  int i, m, last;
 
   m = 0;
   last = first + n;
   for (i = first; i < last; i++) {
     atom->nspecial[i][0] = (int) ubuf(buf[m++]).i;
     atom->special[i][0] = (tagint) ubuf(buf[m++]).i;
-    if (atom->nspecial[i][0] > 1)
-      atom->special[i][1] = (tagint) ubuf(buf[m]).i;
+    if (atom->nspecial[i][0] > 1) atom->special[i][1] = (tagint) ubuf(buf[m]).i;
     m++;
   }
 }
@@ -2304,41 +2297,45 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
 
     double delzeta1 = fabs(zeta1) - zetamin;
     double delzeta2 = fabs(zeta2) - zetamin;
-      
-    double zeta_range_inv = 1.0 / (zetamax - zetamin); 
+
+    double zeta_range_inv = 1.0 / (zetamax - zetamin);
     double psi1 = delzeta1 * zeta_range_inv;
     double psi2 = delzeta2 * zeta_range_inv;
-    
+
     double delta_phi, delta_dh_phi;
     double dzeta_phi1, dzeta_phi2;
 
-    // if psi1 or psi2 are out of interpolation range, 
+    // if psi1 or psi2 are out of interpolation range,
     // use numerical integration to calculate phi and its derivatives directly rather than using splines
-    
-    if (psi1 < 0 || psi2 < 0) {
-      error->warning(FLERR, "Segment - infinite chain interaction outside of interpolation range. "
-          "Attempting numerical integration, but performance may be poor and simulation likely unstable.");
 
-      printf("param: %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5]);
-    
+    if (psi1 < 0 || psi2 < 0) {
+      error->warning(FLERR,
+                     "Segment - infinite chain interaction outside of interpolation range. "
+                     "Attempting numerical integration, but performance may be poor and simulation "
+                     "likely unstable.");
+
       double scale = 0.5 * (zeta2 - zeta1);
       double shift = 0.5 * (zeta1 + zeta2);
-      
+
       delta_phi = 0.0;
       delta_dh_phi = 0.0;
 
       for (int i = 0; i < QUAD_FINF; i++) {
         double zeta = scale * gl_nodes_finf[i] + shift;
         double spline_arg = sqrt(hsq + zeta * zeta);
-        delta_phi += gl_weights_finf[i] * spline(spline_arg, hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
-        delta_dh_phi += gl_weights_finf[i] * h * dspline(spline_arg, hstart_uinf, delh_uinf, uinf_coeff, uinf_points) / spline_arg;
+        delta_phi += gl_weights_finf[i] *
+            spline(spline_arg, hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
+        delta_dh_phi += gl_weights_finf[i] * h *
+            dspline(spline_arg, hstart_uinf, delh_uinf, uinf_coeff, uinf_points) / spline_arg;
       }
 
       delta_phi *= scale;
       delta_dh_phi *= scale;
 
-      dzeta_phi1 = spline(sqrt(hsq + zeta1 * zeta1), hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
-      dzeta_phi2 = spline(sqrt(hsq + zeta2 * zeta2), hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
+      dzeta_phi1 =
+          spline(sqrt(hsq + zeta1 * zeta1), hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
+      dzeta_phi2 =
+          spline(sqrt(hsq + zeta2 * zeta2), hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
     } else {
       double phi1 =
           spline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
@@ -2352,16 +2349,16 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
           dyspline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
       double dpsi_phibar2 =
           dyspline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-     
+
       double dzeta_range = dzetamax - dzetamin;
       double dh_psi1 = -zeta_range_inv * (dzetamin + dzeta_range * psi1);
       double dh_psi2 = -zeta_range_inv * (dzetamin + dzeta_range * psi2);
       double dh_phi1 = dh_phibar1 + dpsi_phibar1 * dh_psi1;
       double dh_phi2 = dh_phibar2 + dpsi_phibar2 * dh_psi2;
-    
+
       dzeta_phi1 = dpsi_phibar1 * zeta_range_inv;
       dzeta_phi2 = dpsi_phibar2 * zeta_range_inv;
-      
+
       if (zeta1 < 0) {
         phi1 = -phi1;
         dh_phi1 = -dh_phi1;
@@ -2374,7 +2371,7 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
       delta_phi = phi2 - phi1;
       delta_dh_phi = dh_phi2 - dh_phi1;
     }
- 
+
     double delta_dzeta_phi = dzeta_phi2 - dzeta_phi1;
 
     double c2 = gamma * c1_inv;
@@ -2509,7 +2506,7 @@ void PairMesoCNT::fsemi(const double *param, double &evdwl, double &fend, double
    n-th Legendre polynomial
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::legendre(int n, double x) 
+double PairMesoCNT::legendre(int n, double x)
 {
   if (n == 0) return 1.0;
   if (n == 1) return x;
@@ -2525,7 +2522,6 @@ double PairMesoCNT::legendre(int n, double x)
   return lcache[n];
 }
 
-
 /* ----------------------------------------------------------------------
    find all roots of Legendre polynomial
 ------------------------------------------------------------------------- */
@@ -2538,8 +2534,7 @@ void PairMesoCNT::gl_init_nodes(int quad, double *gl_nodes)
     k_end = (quad - 1) / 2 + 1;
     k_offset = 2;
     gl_nodes[k_end - 1] = 0.0;
-  }
-  else {
+  } else {
     k_start = 0;
     k_end = quad / 2;
     k_offset = 1;
@@ -2573,7 +2568,6 @@ void PairMesoCNT::gl_init_nodes(int quad, double *gl_nodes)
   }
 }
 
-
 /* ----------------------------------------------------------------------
    find all Gauss-Legendre quadrature weights
 ------------------------------------------------------------------------- */
@@ -2584,6 +2578,6 @@ void PairMesoCNT::gl_init_weights(int quad, double *gl_nodes, double *gl_weights
     double x = gl_nodes[i];
     double dlegendre = quad * (x * legendre(quad, x) - legendre(quad - 1, x)) / (x * x - 1.0);
 
-    gl_weights[i] = 2.0 / ((1.0 - x*x) * dlegendre * dlegendre);
+    gl_weights[i] = 2.0 / ((1.0 - x * x) * dlegendre * dlegendre);
   }
 }
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index c3092c3721..0fd25faee1 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -31,7 +31,7 @@ class PairMesoCNT : public Pair {
   void coeff(int, char **) override;
   void init_style() override;
   double init_one(int, int) override;
-  
+
   int pack_forward_comm(int, int *, double *, int, int *) override;
   void unpack_forward_comm(int, int, double *) override;
 
@@ -56,7 +56,7 @@ class PairMesoCNT : public Pair {
   double *param, *w, *wnode;
   double **dq_w;
   double ***q1_dq_w, ***q2_dq_w;
-  double *gl_nodes_finf, *gl_nodes_fsemi; 
+  double *gl_nodes_finf, *gl_nodes_fsemi;
   double *gl_weights_finf, *gl_weights_fsemi;
   double *uinf_data, *gamma_data, **phi_data, **usemi_data;
   double **uinf_coeff, **gamma_coeff, ****phi_coeff, ****usemi_coeff;
@@ -73,7 +73,7 @@ class PairMesoCNT : public Pair {
   void chain_lengths(int *, int, int *);
   void chain_split(int *, int, int *, int **, int *);
   void sort(int *, int);
-  
+
   void read_file(const char *);
   void read_data(PotentialFileReader &, double *, double &, double &, int);
   void read_data(PotentialFileReader &, double **, double &, double &, double &, double &, int);
@@ -88,7 +88,7 @@ class PairMesoCNT : public Pair {
   void fsemi(const double *, double &, double &, double **);
 
   // Legendre-Gauss integration
-  
+
   double legendre(int, double);
   void gl_init_nodes(int, double *);
   void gl_init_weights(int, double *, double *);
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index 49ae55b6b4..cd28946d79 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -79,15 +79,17 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
   double **f = atom->f;
   int **bondlist = neighbor->bondlist;
   int nbondlist = neighbor->nbondlist;
-  
+
   int flag, cols;
   int buckled_index = atom->find_custom("buckled", flag, cols);
 
   // update bond neighbor list when necessary
 
   if (update->ntimestep == neighbor->lastcall) {
-    if (neigh_flag) bond_neigh_topo();
-    else bond_neigh_id();
+    if (neigh_flag)
+      bond_neigh_topo();
+    else
+      bond_neigh_id();
   }
 
   // iterate over all bonds
@@ -98,7 +100,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
     r1 = x[i1];
     r2 = x[i2];
-    
+
     vr1 = v[i1];
     vr2 = v[i2];
     add3(vr1, vr2, vr);
@@ -114,7 +116,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
     for (j = 0; j < numchain; j++) {
       clen = nchain[j];
       if (clen < 2) continue;
-      
+
       // check if segment-segment interactions are necessary
 
       endflag = end[j];
@@ -135,9 +137,9 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
         sumw = 0.0;
 
         for (k = 0; k < clen - 1; k++) {
-          
+
           // segment-segment interaction
-    
+
           // exclude SELF_CUTOFF neighbors in self-chain
 
           if (j == selfid[i]) {
@@ -174,7 +176,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
           geometry(r1, r2, q1, q2, q1, p, m, param, basis);
           if (param[0] > cutoff) continue;
-          
+
           double calpha = cos(param[1]);
           double salpha = sin(param[1]);
           double hsq = param[0] * param[0];
@@ -185,30 +187,27 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           if (ceta < param[2]) {
             double dceta = ceta - param[2];
             dsq1 += dceta * dceta;
-          }
-          else if (ceta > param[3]) {
+          } else if (ceta > param[3]) {
             double dceta = ceta - param[3];
             dsq1 += dceta * dceta;
           }
 
           ceta = calpha * param[5];
           seta = salpha * param[5];
-          
+
           double dsq2 = hsq + seta * seta;
           if (ceta < param[2]) {
             double dceta = ceta - param[2];
             dsq2 += dceta * dceta;
-          }
-          else if (ceta > param[3]) {
+          } else if (ceta > param[3]) {
             double dceta = ceta - param[3];
             dsq2 += dceta * dceta;
           }
 
-          if (dsq1 > cutoffsq && dsq2 > cutoffsq) 
-            continue;
-          
+          if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
+
           int jj1, jj2;
-          
+
           // do flip if necessary
 
           bool flip;
@@ -217,10 +216,11 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
             jj2 = j2;
 
             flip = false;
-          }
-          else {
-            if (param[1] > MY_PI) param[1] -= MY_PI;
-            else param[1] += MY_PI;
+          } else {
+            if (param[1] > MY_PI)
+              param[1] -= MY_PI;
+            else
+              param[1] += MY_PI;
 
             double eta2 = -param[5];
             param[5] = -param[4];
@@ -228,7 +228,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
             param[6] = eta2;
 
             negate3(m);
-          
+
             jj1 = j2;
             jj2 = j1;
 
@@ -240,7 +240,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           fsemi(param, evdwl, fend, flocal);
 
           if (evdwl == 0.0) continue;
-          
+
           // transform to global coordinate system
 
           matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
@@ -257,11 +257,11 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           cross3(delr1, fglobal[0], t1);
           cross3(delr2, fglobal[1], t2);
           add3(t1, t2, torque);
-        
+
           cross3(torque, m, ftorque);
           lp = param[5] - param[4];
           scale3(1.0 / lp, ftorque);
-          
+
           add3(ftotal, ftorque, fglobal[2]);
           sub3(ftotal, ftorque, fglobal[3]);
 
@@ -272,7 +272,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           scaleadd3(0.5, fglobal[2], f[jj1], f[jj1]);
           scaleadd3(0.5, fglobal[3], f[jj2], f[jj2]);
           scaleadd3(0.5 * fend, m, f[jj1], f[jj1]);
-          
+
           // add energy
 
           if (eflag_either) {
@@ -286,13 +286,13 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
               eatom[jj2] += evdwl_atom;
             }
           }
-          
+
           // second force contribution
 
           param[6] += lp;
-          
+
           fsemi(param, evdwl, fend, flocal);
-          
+
           if (evdwl == 0.0) continue;
 
           // transform to global coordinate system
@@ -313,10 +313,10 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           cross3(delr1, fglobal[0], t1);
           cross3(delr2, fglobal[1], t2);
           add3(t1, t2, torque);
-        
+
           cross3(torque, m, ftorque);
           scale3(1.0 / lp, ftorque);
-          
+
           add3(ftotal, ftorque, fglobal[2]);
           sub3(ftotal, ftorque, fglobal[3]);
 
@@ -346,11 +346,11 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
         if (sumw == 0.0) continue;
         sumw_inv = 1.0 / sumw;
-              
+
         // mean chain velocity and relative velocity
 
         add3(vp1, vp2, vp);
-        scale3(0.5*sumw_inv, vp);
+        scale3(0.5 * sumw_inv, vp);
         sub3(vp, vr, vrel);
         vtot = dot3(vrel, basis[2]);
 
@@ -364,7 +364,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           if (vtot < 0) fvisc_tot = -fvisc_tot;
         }
         scale3(fvisc_tot, basis[2], fvisc);
-          
+
         // add friction forces to current segment
 
         add3(fvisc, f[i1], f[i1]);
@@ -379,12 +379,11 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           j1 &= NEIGHMASK;
           j2 &= NEIGHMASK;
           scale = w[k] * sumw_inv;
-        
+
           scaleadd3(-scale, fvisc, f[j1], f[j1]);
           scaleadd3(-scale, fvisc, f[j2], f[j2]);
         }
-      }
-      else {
+      } else {
 
         // segment-chain interaction
 
@@ -445,7 +444,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
           scaleadd3(w[k], q1, p1, p1);
           scaleadd3(w[k], q2, p2, p2);
-        
+
           // weighted velocity for friction
 
           scaleadd3(w[k], vq1, vp1, vp1);
@@ -487,11 +486,11 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
         // compute geometry and forces
 
         if (endflag == 0) {
-          
+
           // infinite CNT case
-          
+
           geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
-          
+
           if (param[0] > cutoff) continue;
           if (!(param[2] < 0 && param[3] > 0)) {
             double salpha = sin(param[1]);
@@ -499,23 +498,24 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
             double sxi2 = salpha * param[3];
             double hsq = param[0] * param[0];
 
-            if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq) 
-              continue;
+            if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq) continue;
           }
 
           finf(param, evdwl, flocal);
 
         } else {
-          
+
           // semi-infinite CNT case
           // endflag == 1: CNT end at start of chain
           // endflag == 2: CNT end at end of chain
-        
-          if (endflag == 1) geometry(r1, r2, p1, p2, qe, p, m, param, basis);
-          else geometry(r1, r2, p2, p1, qe, p, m, param, basis);
-          
+
+          if (endflag == 1)
+            geometry(r1, r2, p1, p2, qe, p, m, param, basis);
+          else
+            geometry(r1, r2, p2, p1, qe, p, m, param, basis);
+
           if (param[0] > cutoff) continue;
-            if (!(param[2] < 0 && param[3] > 0)) {
+          if (!(param[2] < 0 && param[3] > 0)) {
             double hsq = param[0] * param[0];
             double calpha = cos(param[1]);
             double etamin = calpha * param[2];
@@ -523,19 +523,17 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
             if (etamin < param[6]) {
               dsq1 = hsq + pow(sin(param[1]) * param[6], 2);
               dsq1 += pow(param[2] - calpha * param[6], 2);
-            }
-            else
+            } else
               dsq1 = hsq + pow(sin(param[1]) * param[2], 2);
-            
+
             etamin = calpha * param[3];
             double dsq2;
             if (etamin < param[6]) {
               dsq2 = hsq + pow(sin(param[1]) * param[6], 2);
               dsq2 += pow(param[3] - calpha * param[6], 2);
-            }
-            else
+            } else
               dsq2 = hsq + pow(sin(param[1]) * param[3], 2);
-            
+
             if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
           }
 
@@ -549,11 +547,11 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
         matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
         matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
-      
+
         // mean chain velocity and relative velocity
 
         add3(vp1, vp2, vp);
-        scale3(0.5*sumw_inv, vp);
+        scale3(0.5 * sumw_inv, vp);
         sub3(vp, vr, vrel);
         vtot = dot3(vrel, basis[2]);
 
@@ -569,7 +567,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
         scale3(fvisc_tot, basis[2], fvisc);
 
         // add friction forces to current segment
-        
+
         add3(fvisc, f[i1], f[i1]);
         add3(fvisc, f[i2], f[i2]);
 
@@ -648,9 +646,9 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
           scale = w[k] * sumw_inv;
           scaleadd3(scale, fglobal[2], f[j1], f[j1]);
           scaleadd3(scale, fglobal[3], f[j2], f[j2]);
-        
+
           // friction forces
-          
+
           scaleadd3(-scale, fvisc, f[j1], f[j1]);
           scaleadd3(-scale, fvisc, f[j2], f[j2]);
         }
@@ -773,7 +771,7 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
   memory->destroy(gamma_data);
   memory->destroy(phi_data);
   memory->destroy(usemi_data);
-  
+
   // compute Gauss-Legendre quadrature nodes and weights
   gl_init_nodes(QUAD_FINF, gl_nodes_finf);
   gl_init_nodes(QUAD_FSEMI, gl_nodes_fsemi);
@@ -792,11 +790,13 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
 void PairMesoCNTViscous::init_style()
 {
   if (atom->tag_enable == 0) error->all(FLERR, "Pair style mesocnt/viscous requires atom IDs");
-  if (force->newton_pair == 0) error->all(FLERR, "Pair style mesocnt/viscous requires newton pair on");
+  if (force->newton_pair == 0)
+    error->all(FLERR, "Pair style mesocnt/viscous requires newton pair on");
   if (force->special_lj[1] == 0.0 || force->special_lj[2] == 0.0 || force->special_lj[3] == 0.0)
-    error->all(FLERR,"Pair mesocnt/viscous requires special_bond lj x y z to have non-zero x, y and z");
+    error->all(FLERR,
+               "Pair mesocnt/viscous requires special_bond lj x y z to have non-zero x, y and z");
   if (comm->ghost_velocity == 0)
-    error->all(FLERR,"Pair mesocnt/viscous requires ghost atoms store velocity");
+    error->all(FLERR, "Pair mesocnt/viscous requires ghost atoms store velocity");
 
   // need a full neighbor list
 
@@ -808,7 +808,7 @@ void PairMesoCNTViscous::init_style()
 ------------------------------------------------------------------------- */
 
 inline double PairMesoCNTViscous::weight(const double *r1, const double *r2, const double *p1,
-                                const double *p2)
+                                         const double *p2)
 {
   double dr, dp, rhoc, rhomin, rho, frac, arg;
   double r[3], p[3];
@@ -825,15 +825,14 @@ inline double PairMesoCNTViscous::weight(const double *r1, const double *r2, con
   return s((rho - rhomin) / (rhoc - rhomin));
 }
 
-
 /* ----------------------------------------------------------------------
    weight for substitute CNT chain
    computes gradients with respect to positions
 ------------------------------------------------------------------------- */
 
 inline void PairMesoCNTViscous::weight(const double *r1, const double *r2, const double *p1,
-                                const double *p2, double &w, double *dr1_w, double *dr2_w,
-                                double *dp1_w, double *dp2_w)
+                                       const double *p2, double &w, double *dr1_w, double *dr2_w,
+                                       double *dp1_w, double *dp2_w)
 {
   double dr, dp, rhoc, rhomin, rho, frac, arg, factor;
   double r[3], p[3];
diff --git a/src/MESONT/pair_mesocnt_viscous.h b/src/MESONT/pair_mesocnt_viscous.h
index 68ae8b2275..cc05cbf1db 100644
--- a/src/MESONT/pair_mesocnt_viscous.h
+++ b/src/MESONT/pair_mesocnt_viscous.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #ifdef PAIR_CLASS
-PairStyle(mesocnt/viscous, PairMesoCNTViscous);
+PairStyle(mesocnt / viscous, PairMesoCNTViscous);
 #else
 
 #ifndef LMP_PAIR_MESOCNT_VISCOUS_H
@@ -32,7 +32,7 @@ class PairMesoCNTViscous : public PairMesoCNT {
  protected:
   double fvisc_max, kvisc, vvisc, fvisc_shift;
 
-  inline double weight(const double *, const double *, const double *, const double*);
+  inline double weight(const double *, const double *, const double *, const double *);
   inline void weight(const double *, const double *, const double *, const double *, double &,
                      double *, double *, double *, double *);
 };
@@ -41,4 +41,3 @@ class PairMesoCNTViscous : public PairMesoCNT {
 
 #endif
 #endif
-

From 869980762e4120063b5f8980574e285950aed37a Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 29 Aug 2022 13:46:41 +0100
Subject: [PATCH 364/443] updated examples

---
 examples/PACKAGES/mesont/cnt.data             |   1521 -
 examples/PACKAGES/mesont/data.film_mesocnt    | 237628 +++++++++++++++
 examples/PACKAGES/mesont/in.cnt               |     38 -
 examples/PACKAGES/mesont/in.film_mesocnt      |     47 +
 .../mesont/log.29Aug2022.film_mesocnt.g++.1   |    118 +
 .../mesont/log.29Aug2022.film_mesocnt.g++.4   |    118 +
 examples/PACKAGES/mesont/log.9Jan20.cnt.g++.1 |    126 -
 examples/PACKAGES/mesont/log.9Jan20.cnt.g++.4 |    126 -
 8 files changed, 237911 insertions(+), 1811 deletions(-)
 delete mode 100644 examples/PACKAGES/mesont/cnt.data
 create mode 100644 examples/PACKAGES/mesont/data.film_mesocnt
 delete mode 100644 examples/PACKAGES/mesont/in.cnt
 create mode 100644 examples/PACKAGES/mesont/in.film_mesocnt
 create mode 100644 examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.1
 create mode 100644 examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.4
 delete mode 100644 examples/PACKAGES/mesont/log.9Jan20.cnt.g++.1
 delete mode 100644 examples/PACKAGES/mesont/log.9Jan20.cnt.g++.4

diff --git a/examples/PACKAGES/mesont/cnt.data b/examples/PACKAGES/mesont/cnt.data
deleted file mode 100644
index 81a02091c2..0000000000
--- a/examples/PACKAGES/mesont/cnt.data
+++ /dev/null
@@ -1,1521 +0,0 @@
-LAMMPS CNT Aerogelation Data File 
-
-		500 atoms
-		498 bonds
-		496 angles
-		0 dihedrals
-		0 impropers
-
-		1 atom types
-		1 bond types
-		1 angle types
-		0 600 xlo xhi
-		0 600 ylo yhi
-		0 60 zlo zhi
-
-Masses
-
-		1 0.00648167992749325
-
-Atoms
-
-1 1 1 0 300 50 30
-2 1 1 0 300 52 30
-3 1 1 0 300 54 30
-4 1 1 0 300 56 30
-5 1 1 0 300 58 30
-6 1 1 0 300 60 30
-7 1 1 0 300 62 30
-8 1 1 0 300 64 30
-9 1 1 0 300 66 30
-10 1 1 0 300 68 30
-11 1 1 0 300 70 30
-12 1 1 0 300 72 30
-13 1 1 0 300 74 30
-14 1 1 0 300 76 30
-15 1 1 0 300 78 30
-16 1 1 0 300 80 30
-17 1 1 0 300 82 30
-18 1 1 0 300 84 30
-19 1 1 0 300 86 30
-20 1 1 0 300 88 30
-21 1 1 0 300 90 30
-22 1 1 0 300 92 30
-23 1 1 0 300 94 30
-24 1 1 0 300 96 30
-25 1 1 0 300 98 30
-26 1 1 0 300 100 30
-27 1 1 0 300 102 30
-28 1 1 0 300 104 30
-29 1 1 0 300 106 30
-30 1 1 0 300 108 30
-31 1 1 0 300 110 30
-32 1 1 0 300 112 30
-33 1 1 0 300 114 30
-34 1 1 0 300 116 30
-35 1 1 0 300 118 30
-36 1 1 0 300 120 30
-37 1 1 0 300 122 30
-38 1 1 0 300 124 30
-39 1 1 0 300 126 30
-40 1 1 0 300 128 30
-41 1 1 0 300 130 30
-42 1 1 0 300 132 30
-43 1 1 0 300 134 30
-44 1 1 0 300 136 30
-45 1 1 0 300 138 30
-46 1 1 0 300 140 30
-47 1 1 0 300 142 30
-48 1 1 0 300 144 30
-49 1 1 0 300 146 30
-50 1 1 0 300 148 30
-51 1 1 0 300 150 30
-52 1 1 0 300 152 30
-53 1 1 0 300 154 30
-54 1 1 0 300 156 30
-55 1 1 0 300 158 30
-56 1 1 0 300 160 30
-57 1 1 0 300 162 30
-58 1 1 0 300 164 30
-59 1 1 0 300 166 30
-60 1 1 0 300 168 30
-61 1 1 0 300 170 30
-62 1 1 0 300 172 30
-63 1 1 0 300 174 30
-64 1 1 0 300 176 30
-65 1 1 0 300 178 30
-66 1 1 0 300 180 30
-67 1 1 0 300 182 30
-68 1 1 0 300 184 30
-69 1 1 0 300 186 30
-70 1 1 0 300 188 30
-71 1 1 0 300 190 30
-72 1 1 0 300 192 30
-73 1 1 0 300 194 30
-74 1 1 0 300 196 30
-75 1 1 0 300 198 30
-76 1 1 0 300 200 30
-77 1 1 0 300 202 30
-78 1 1 0 300 204 30
-79 1 1 0 300 206 30
-80 1 1 0 300 208 30
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-86 1 1 0 300 220 30
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-98 1 1 0 300 244 30
-99 1 1 0 300 246 30
-100 1 1 0 300 248 30
-101 1 1 0 300 250 30
-102 1 1 0 300 252 30
-103 1 1 0 300 254 30
-104 1 1 0 300 256 30
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-106 1 1 0 300 260 30
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-110 1 1 0 300 268 30
-111 1 1 0 300 270 30
-112 1 1 0 300 272 30
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-116 1 1 0 300 280 30
-117 1 1 0 300 282 30
-118 1 1 0 300 284 30
-119 1 1 0 300 286 30
-120 1 1 0 300 288 30
-121 1 1 0 300 290 30
-122 1 1 0 300 292 30
-123 1 1 0 300 294 30
-124 1 1 0 300 296 30
-125 1 1 0 300 298 30
-126 1 1 0 300 300 30
-127 1 1 0 300 302 30
-128 1 1 0 300 304 30
-129 1 1 0 300 306 30
-130 1 1 0 300 308 30
-131 1 1 0 300 310 30
-132 1 1 0 300 312 30
-133 1 1 0 300 314 30
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-261 2 1 0 260.060919136603 73.4942168071926 31.67
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-297 2 1 0 272.563587928623 144.400375024071 31.67
-298 2 1 0 272.910884283957 146.369990530096 31.67
-299 2 1 0 273.258180639291 148.33960603612 31.67
-300 2 1 0 273.605476994625 150.309221542145 31.67
-301 2 1 0 273.952773349959 152.278837048169 31.67
-302 2 1 0 274.300069705293 154.248452554194 31.67
-303 2 1 0 274.647366060626 156.218068060218 31.67
-304 2 1 0 274.99466241596 158.187683566242 31.67
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diff --git a/examples/PACKAGES/mesont/data.film_mesocnt b/examples/PACKAGES/mesont/data.film_mesocnt
new file mode 100644
index 0000000000..d7cf81f578
--- /dev/null
+++ b/examples/PACKAGES/mesont/data.film_mesocnt
@@ -0,0 +1,237628 @@
+LAMMPS CNT Data File
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diff --git a/examples/PACKAGES/mesont/in.cnt b/examples/PACKAGES/mesont/in.cnt
deleted file mode 100644
index 6a4c94ab93..0000000000
--- a/examples/PACKAGES/mesont/in.cnt
+++ /dev/null
@@ -1,38 +0,0 @@
-#Initialisation
-
-units             nano
-dimension         3
-boundary          p p p
-atom_style        full
-comm_modify       cutoff 11.0
-neighbor          7.80 bin
-newton            on
-
-#Read data
-
-read_data           cnt.data
-replicate 1 2 2
-
-#Force field
-
-bond_style        harmonic
-bond_coeff        1 268896.77 2.0
-
-angle_style       harmonic
-angle_coeff       1 46562.17 180.0
-
-pair_style        mesocnt
-pair_coeff      * * C_10_10.mesocnt
-
-#Output
-
-thermo          1000
-dump            xyz all xyz 1000 cnt.xyz
-
-#Simulation setup
-
-timestep        1.0e-05
-
-#Nose-Hoover thermostat
-fix             nvt all nvt temp 300 300 0.001
-run             10000
diff --git a/examples/PACKAGES/mesont/in.film_mesocnt b/examples/PACKAGES/mesont/in.film_mesocnt
new file mode 100644
index 0000000000..ff6c2fb2b2
--- /dev/null
+++ b/examples/PACKAGES/mesont/in.film_mesocnt
@@ -0,0 +1,47 @@
+# initialisation
+
+units             metal
+dimension         3
+boundary          p p s
+atom_style        full
+special_bonds     lj 1 1 1
+neigh_modify      every 5 delay 0 check yes
+newton            on
+
+read_data         data.film_mesocnt
+
+# force field
+
+bond_style        mesocnt
+bond_coeff        1 C 10 10 10
+
+angle_style       mesocnt
+angle_coeff       1 buckling C 10 10 10
+
+pair_style        mesocnt 30 chain
+pair_coeff        * * C_10_10.mesocnt 1
+
+# output
+
+thermo          100
+
+compute         epair all pe pair
+compute         ebond all pe bond
+compute         eangle all pe angle
+
+compute         epair_atom all pe/atom pair
+compute         ebond_atom all pe/atom bond
+compute         eangle_atom all pe/atom angle
+
+fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes
+
+thermo_style    custom step time cpu temp etotal ke pe c_ebond c_eangle c_epair
+dump            custom all custom 1000 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
+
+# simulation setup
+
+velocity        all create 600.0 2022
+timestep        0.01
+fix             nvt all nvt temp 300.0 300.0 1
+
+run             100
diff --git a/examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.1 b/examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.1
new file mode 100644
index 0000000000..d8269ecb28
--- /dev/null
+++ b/examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.1
@@ -0,0 +1,118 @@
+LAMMPS (3 Aug 2022)
+# initialisation
+
+units             metal
+dimension         3
+boundary          p p s
+atom_style        full
+special_bonds     lj 1 1 1
+neigh_modify      every 5 delay 0 check yes
+newton            on
+
+read_data         data.film_mesocnt
+Reading data file ...
+  orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  79596 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  79200 bonds
+  reading angles ...
+  78804 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    1        1        1       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     2 = max # of 1-3 neighbors
+     4 = max # of 1-4 neighbors
+     6 = max # of special neighbors
+  special bonds CPU = 0.012 seconds
+  read_data CPU = 0.158 seconds
+
+# force field
+
+bond_style        mesocnt
+bond_coeff        1 C 10 10 10
+
+angle_style       mesocnt
+angle_coeff       1 buckling C 10 10 10
+
+pair_style        mesocnt 30 chain
+pair_coeff        * * C_10_10.mesocnt 1
+Reading mesocnt potential file C_10_10.mesocnt with DATE: 2022-07-12
+
+# output
+
+thermo          100
+
+compute         epair all pe pair
+compute         ebond all pe bond
+compute         eangle all pe angle
+
+compute         epair_atom all pe/atom pair
+compute         ebond_atom all pe/atom bond
+compute         eangle_atom all pe/atom angle
+
+fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes
+
+thermo_style    custom step time cpu temp etotal ke pe c_ebond c_eangle c_epair
+dump            custom all custom 1000 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
+
+# simulation setup
+
+velocity        all create 600.0 2022
+timestep        0.01
+fix             nvt all nvt temp 300.0 300.0 1
+
+run             100
+Neighbor list info ...
+  update: every = 5 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 32
+  ghost atom cutoff = 32
+  binsize = 16, bins = 313 313 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mesocnt, perpetual
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 58.03 | 58.03 | 58.03 Mbytes
+   Step          Time           CPU            Temp          TotEng         KinEng         PotEng        c_ebond        c_eangle       c_epair    
+         0   0              0              600            1355.9473      6173.0767     -4817.1294      28.668731      21.29199      -4867.0901    
+       100   1              3.0380832      322.67058      1292.7084      3319.7837     -2027.0754      1107.8055      2092.5049     -5227.3858    
+Loop time of 3.03811 on 1 procs for 100 steps with 79596 atoms
+
+Performance: 28.439 ns/day, 0.844 hours/ns, 32.915 timesteps/s
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.5683     | 2.5683     | 2.5683     |   0.0 | 84.53
+Bond    | 0.2957     | 0.2957     | 0.2957     |   0.0 |  9.73
+Neigh   | 0.057597   | 0.057597   | 0.057597   |   0.0 |  1.90
+Comm    | 0.0020917  | 0.0020917  | 0.0020917  |   0.0 |  0.07
+Output  | 0.00011104 | 0.00011104 | 0.00011104 |   0.0 |  0.00
+Modify  | 0.10993    | 0.10993    | 0.10993    |   0.0 |  3.62
+Other   |            | 0.004415   |            |       |  0.15
+
+Nlocal:          79596 ave       79596 max       79596 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1935 ave        1935 max        1935 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:       659576 ave      659576 max      659576 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 659576
+Ave neighs/atom = 8.2865471
+Ave special neighs/atom = 5.9402985
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:04
diff --git a/examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.4 b/examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.4
new file mode 100644
index 0000000000..beaeb886c1
--- /dev/null
+++ b/examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.4
@@ -0,0 +1,118 @@
+LAMMPS (3 Aug 2022)
+# initialisation
+
+units             metal
+dimension         3
+boundary          p p s
+atom_style        full
+special_bonds     lj 1 1 1
+neigh_modify      every 5 delay 0 check yes
+newton            on
+
+read_data         data.film_mesocnt
+Reading data file ...
+  orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  79596 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  79200 bonds
+  reading angles ...
+  78804 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    1        1        1       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     2 = max # of 1-3 neighbors
+     4 = max # of 1-4 neighbors
+     6 = max # of special neighbors
+  special bonds CPU = 0.005 seconds
+  read_data CPU = 0.154 seconds
+
+# force field
+
+bond_style        mesocnt
+bond_coeff        1 C 10 10 10
+
+angle_style       mesocnt
+angle_coeff       1 buckling C 10 10 10
+
+pair_style        mesocnt 30 chain
+pair_coeff        * * C_10_10.mesocnt 1
+Reading mesocnt potential file C_10_10.mesocnt with DATE: 2022-07-12
+
+# output
+
+thermo          100
+
+compute         epair all pe pair
+compute         ebond all pe bond
+compute         eangle all pe angle
+
+compute         epair_atom all pe/atom pair
+compute         ebond_atom all pe/atom bond
+compute         eangle_atom all pe/atom angle
+
+fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes
+
+thermo_style    custom step time cpu temp etotal ke pe c_ebond c_eangle c_epair
+dump            custom all custom 1000 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
+
+# simulation setup
+
+velocity        all create 600.0 2022
+timestep        0.01
+fix             nvt all nvt temp 300.0 300.0 1
+
+run             100
+Neighbor list info ...
+  update: every = 5 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 32
+  ghost atom cutoff = 32
+  binsize = 16, bins = 313 313 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mesocnt, perpetual
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 21.56 | 21.57 | 21.6 Mbytes
+   Step          Time           CPU            Temp          TotEng         KinEng         PotEng        c_ebond        c_eangle       c_epair    
+         0   0              0              600            1355.9473      6173.0767     -4817.1294      28.668731      21.29199      -4867.0901    
+       100   1              0.92993546     322.71889      1293.8436      3320.2808     -2026.4371      1107.7962      2093.0006     -5227.234     
+Loop time of 0.929957 on 4 procs for 100 steps with 79596 atoms
+
+Performance: 92.908 ns/day, 0.258 hours/ns, 107.532 timesteps/s
+98.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.58144    | 0.67551    | 0.78613    |   9.0 | 72.64
+Bond    | 0.072245   | 0.077166   | 0.085344   |   1.8 |  8.30
+Neigh   | 0.016299   | 0.016303   | 0.016308   |   0.0 |  1.75
+Comm    | 0.011498   | 0.13156    | 0.23472    |  22.2 | 14.15
+Output  | 6.3584e-05 | 6.9594e-05 | 8.0167e-05 |   0.0 |  0.01
+Modify  | 0.020663   | 0.026031   | 0.028517   |   1.9 |  2.80
+Other   |            | 0.003318   |            |       |  0.36
+
+Nlocal:          19899 ave       21952 max       18667 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+Nghost:        1000.75 ave        1070 max         947 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:       164894 ave      187180 max      151353 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+
+Total # of neighbors = 659576
+Ave neighs/atom = 8.2865471
+Ave special neighs/atom = 5.9402985
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.1 b/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.1
deleted file mode 100644
index f9c476bb8f..0000000000
--- a/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.1
+++ /dev/null
@@ -1,126 +0,0 @@
-LAMMPS (09 Jan 2020)
-#Initialisation
-
-units             nano
-dimension         3
-boundary          p p p
-atom_style        full
-comm_modify       cutoff 11.0
-neighbor          7.80 bin
-newton            on
-
-#Read data
-
-read_data           cnt.data
-  orthogonal box = (0 0 0) to (600 600 60)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  500 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  498 bonds
-  reading angles ...
-  496 angles
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-  special bonds CPU = 0.000180006 secs
-  read_data CPU = 0.00125766 secs
-replicate 1 2 2
-  orthogonal box = (0 0 0) to (600 1200 120)
-  1 by 1 by 1 MPI processor grid
-  2000 atoms
-  1992 bonds
-  1984 angles
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-  special bonds CPU = 0.00054121 secs
-  replicate CPU = 0.000902414 secs
-
-#Force field
-
-bond_style        harmonic
-bond_coeff        1 268896.77 2.0
-
-angle_style       harmonic
-angle_coeff       1 46562.17 180.0
-
-pair_style        mesocnt
-pair_coeff      * * 10_10.cnt
-Reading potential file 10_10.cnt with DATE: 2020-01-13
-
-#Output
-
-thermo          1000
-dump            xyz all xyz 1000 cnt.xyz
-
-#Simulation setup
-
-timestep        1.0e-05
-
-#Nose-Hoover thermostat
-fix             nvt all nvt temp 300 300 0.001
-run             10000
-WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:226)
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 10.177
-  ghost atom cutoff = 11
-  binsize = 5.0885, bins = 118 236 24
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair mesocnt, perpetual
-      attributes: full, newton on
-      pair build: full/bin
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 11.21 | 11.21 | 11.21 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -4632.0136 5.7939238e-17   -4632.0136 -0.00015032304 
-    1000    298.82235   -19950.274    13208.089    5628.7024 -0.0056205182 
-    2000    300.43933   -28320.212    11980.296   -3902.0877 -0.0045324757 
-    3000     300.4263   -36049.855    11338.405   -12274.161 -0.0018833539 
-    4000    299.13368    -43471.21    11926.882   -19160.553 -0.00043030866 
-    5000    293.77858   -50083.893    12334.927   -25586.884 -0.0015653738 
-    6000     296.4851   -56330.135     12325.63   -31730.376 -0.0012795986 
-    7000    298.20879   -62120.359    12582.297   -37192.574 -0.0013845796 
-    8000    299.45547   -67881.692    13058.926   -42425.669 -0.00021100885 
-    9000    301.82622   -73333.698    13598.257   -47240.197 -0.0006009197 
-   10000    307.16873   -78292.306    13818.929    -51756.96 -0.0005609903 
-Loop time of 4.0316 on 1 procs for 10000 steps with 2000 atoms
-
-Performance: 2143.072 ns/day, 0.011 hours/ns, 2480.408 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.5955     | 2.5955     | 2.5955     |   0.0 | 64.38
-Bond    | 1.1516     | 1.1516     | 1.1516     |   0.0 | 28.57
-Neigh   | 0.001163   | 0.001163   | 0.001163   |   0.0 |  0.03
-Comm    | 0.0019577  | 0.0019577  | 0.0019577  |   0.0 |  0.05
-Output  | 0.020854   | 0.020854   | 0.020854   |   0.0 |  0.52
-Modify  | 0.21637    | 0.21637    | 0.21637    |   0.0 |  5.37
-Other   |            | 0.04409    |            |       |  1.09
-
-Nlocal:    2000 ave 2000 max 2000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  13320 ave 13320 max 13320 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 13320
-Ave neighs/atom = 6.66
-Ave special neighs/atom = 5.952
-Neighbor list builds = 1
-Dangerous builds = 0
-Total wall time: 0:00:05
diff --git a/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.4 b/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.4
deleted file mode 100644
index fcac6d5583..0000000000
--- a/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.4
+++ /dev/null
@@ -1,126 +0,0 @@
-LAMMPS (09 Jan 2020)
-#Initialisation
-
-units             nano
-dimension         3
-boundary          p p p
-atom_style        full
-comm_modify       cutoff 11.0
-neighbor          7.80 bin
-newton            on
-
-#Read data
-
-read_data           cnt.data
-  orthogonal box = (0 0 0) to (600 600 60)
-  2 by 2 by 1 MPI processor grid
-  reading atoms ...
-  500 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  498 bonds
-  reading angles ...
-  496 angles
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-  special bonds CPU = 0.000354767 secs
-  read_data CPU = 0.00286365 secs
-replicate 1 2 2
-  orthogonal box = (0 0 0) to (600 1200 120)
-  1 by 4 by 1 MPI processor grid
-  2000 atoms
-  1992 bonds
-  1984 angles
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-  special bonds CPU = 0.00019598 secs
-  replicate CPU = 0.00055337 secs
-
-#Force field
-
-bond_style        harmonic
-bond_coeff        1 268896.77 2.0
-
-angle_style       harmonic
-angle_coeff       1 46562.17 180.0
-
-pair_style        mesocnt
-pair_coeff      * * 10_10.cnt
-Reading potential file 10_10.cnt with DATE: 2020-01-13
-
-#Output
-
-thermo          1000
-dump            xyz all xyz 1000 cnt.xyz
-
-#Simulation setup
-
-timestep        1.0e-05
-
-#Nose-Hoover thermostat
-fix             nvt all nvt temp 300 300 0.001
-run             10000
-WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:226)
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 10.177
-  ghost atom cutoff = 11
-  binsize = 5.0885, bins = 118 236 24
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair mesocnt, perpetual
-      attributes: full, newton on
-      pair build: full/bin
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.725 | 2.725 | 2.725 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -4632.0136 5.7939238e-17   -4632.0136 -0.00015032304 
-    1000    298.82235   -19950.274    13208.089    5628.7024 -0.0056205182 
-    2000    300.43861   -28320.205    11980.287   -3902.1202 -0.0045324738 
-    3000    300.41076   -36049.308    11339.149   -12273.513 -0.0018848513 
-    4000    299.13326   -43471.424    11927.668   -19159.998 -0.00042845101 
-    5000    293.78857   -50083.216    12333.969   -25586.752 -0.0015664633 
-    6000    296.45482   -56329.621    12326.419   -31730.328 -0.0012773686 
-    7000    298.19097   -62119.086      12581.4   -37192.937 -0.0013862831 
-    8000    299.46424   -67880.989     13057.62   -42425.908 -0.00020874264 
-    9000    301.80677   -73332.208    13597.237   -47240.532 -0.00060074773 
-   10000    307.17104   -78292.912    13818.889    -51757.51 -0.00056148282 
-Loop time of 1.23665 on 4 procs for 10000 steps with 2000 atoms
-
-Performance: 6986.607 ns/day, 0.003 hours/ns, 8086.351 timesteps/s
-96.1% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.66321    | 0.68439    | 0.71413    |   2.5 | 55.34
-Bond    | 0.28561    | 0.29434    | 0.30976    |   1.7 | 23.80
-Neigh   | 0.00043321 | 0.00043637 | 0.00043917 |   0.0 |  0.04
-Comm    | 0.026656   | 0.05346    | 0.097228   |  12.7 |  4.32
-Output  | 0.0070224  | 0.0073031  | 0.0081415  |   0.6 |  0.59
-Modify  | 0.12769    | 0.15394    | 0.18743    |   6.5 | 12.45
-Other   |            | 0.04279    |            |       |  3.46
-
-Nlocal:    500 ave 504 max 496 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    22 ave 24 max 20 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  3330 ave 3368 max 3292 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 13320
-Ave neighs/atom = 6.66
-Ave special neighs/atom = 5.952
-Neighbor list builds = 1
-Dangerous builds = 0
-Total wall time: 0:00:02

From 0b466bf910e717791e896b72d8b9ea49d9b982da Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 29 Aug 2022 13:58:35 +0100
Subject: [PATCH 365/443] added author contributions to all mesocnt code files

---
 src/MESONT/angle_mesocnt.cpp      | 5 +++++
 src/MESONT/angle_mesocnt.h        | 5 +++++
 src/MESONT/bond_mesocnt.cpp       | 5 +++++
 src/MESONT/bond_mesocnt.h         | 5 +++++
 src/MESONT/pair_mesocnt.h         | 5 +++++
 src/MESONT/pair_mesocnt_viscous.h | 5 +++++
 6 files changed, 30 insertions(+)

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index 9f1516a338..05459f5c64 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -11,6 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
 #include "angle_mesocnt.h"
 
 #include "atom.h"
diff --git a/src/MESONT/angle_mesocnt.h b/src/MESONT/angle_mesocnt.h
index 19e974fe1f..bb44decff3 100644
--- a/src/MESONT/angle_mesocnt.h
+++ b/src/MESONT/angle_mesocnt.h
@@ -11,6 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
 #ifdef ANGLE_CLASS
 AngleStyle(mesocnt, AngleMesoCNT);
 #else
diff --git a/src/MESONT/bond_mesocnt.cpp b/src/MESONT/bond_mesocnt.cpp
index 0b8b241cdc..473d67c0bd 100644
--- a/src/MESONT/bond_mesocnt.cpp
+++ b/src/MESONT/bond_mesocnt.cpp
@@ -11,6 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
 #include "bond_mesocnt.h"
 
 #include "atom.h"
diff --git a/src/MESONT/bond_mesocnt.h b/src/MESONT/bond_mesocnt.h
index 813db3ec4d..69bb3aef0e 100644
--- a/src/MESONT/bond_mesocnt.h
+++ b/src/MESONT/bond_mesocnt.h
@@ -11,6 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
 #ifdef BOND_CLASS
 BondStyle(mesocnt, BondMesoCNT);
 #else
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index 0fd25faee1..5b56f70184 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -11,6 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
 #ifdef PAIR_CLASS
 PairStyle(mesocnt, PairMesoCNT);
 #else
diff --git a/src/MESONT/pair_mesocnt_viscous.h b/src/MESONT/pair_mesocnt_viscous.h
index cc05cbf1db..e6fb88a9d2 100644
--- a/src/MESONT/pair_mesocnt_viscous.h
+++ b/src/MESONT/pair_mesocnt_viscous.h
@@ -11,6 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
 #ifdef PAIR_CLASS
 PairStyle(mesocnt / viscous, PairMesoCNTViscous);
 #else

From 37d4c4c7f197d6f5f9b5413b62cdc95c5126dae7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Aug 2022 12:52:16 -0400
Subject: [PATCH 366/443] properly initialize result storage for per-chunk
 arrays

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

diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp
index 1749503254..5236917688 100644
--- a/src/compute_reduce_chunk.cpp
+++ b/src/compute_reduce_chunk.cpp
@@ -323,7 +323,7 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
 {
   // initialize per-chunk values in accumulation vector
 
-  for (int i = 0; i < nchunk; i += nstride) vchunk[i] = initvalue;
+  for (int i = 0; i < nvalues*nchunk; i += nstride) vchunk[i] = initvalue;
 
   // loop over my atoms
   // use peratom input and chunk ID of each atom to update vector

From 0cc174243cca1ecfc31dc613538c95233d5ad7f5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Aug 2022 14:47:33 -0400
Subject: [PATCH 367/443] workaround for hipcc/dpcpp compilers that silently
 convert long double to double

---
 src/fmt/format.h | 11 +++++++++++
 1 file changed, 11 insertions(+)

diff --git a/src/fmt/format.h b/src/fmt/format.h
index 7c607dbd30..12670a0b87 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -1312,6 +1312,17 @@ template <> struct float_info<double> {
   static const int shorter_interval_tie_upper_threshold = -77;
 };
 
+#if 1
+// LAMMPS workaround: Some LLVM based compilers (e.g. AMD's hipcc, Intel's dpcpp)
+// fail to match the following mixed 80/128-bit template below for "long double".
+// since they silently change long double to double. So we provide an explicit one.
+
+template <> struct float_info<long double> {
+  using carrier_uint = detail::uint128_t;
+  static const int exponent_bits = 15;
+};
+#endif
+
 // An 80- or 128-bit floating point number.
 template <typename T>
 struct float_info<T, enable_if_t<std::numeric_limits<T>::digits == 64 ||

From 53f1f44d09088901b41a5e5467e74f6f41f7ae12 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 29 Aug 2022 21:24:14 +0100
Subject: [PATCH 368/443] switched buckled flag in angle_mesocnt to int for
 Windows MPI compatability

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

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index 05459f5c64..7990da8ea9 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -203,11 +203,11 @@ void AngleMesoCNT::coeff(int narg, char **arg)
 {
   if (narg < 1) error->all(FLERR, "Incorrect args for angle coefficients");
 
-  bool buckling_one;
+  int buckling_one;
   if (strcmp(arg[1], "buckling") == 0)
-    buckling_one = true;
+    buckling_one = 1;
   else if (strcmp(arg[1], "harmonic") == 0)
-    buckling_one = false;
+    buckling_one = 0;
   else
     error->all(FLERR,
                "Unknown first argument for angle coefficients, must be 'buckling' or 'harmonic'");
@@ -315,7 +315,7 @@ double AngleMesoCNT::equilibrium_angle(int i)
 
 void AngleMesoCNT::write_restart(FILE *fp)
 {
-  fwrite(&buckling[1], sizeof(bool), atom->nangletypes, fp);
+  fwrite(&buckling[1], sizeof(int), atom->nangletypes, fp);
   fwrite(&kh[1], sizeof(double), atom->nangletypes, fp);
   fwrite(&kb[1], sizeof(double), atom->nangletypes, fp);
   fwrite(&thetab[1], sizeof(double), atom->nangletypes, fp);
@@ -330,12 +330,12 @@ void AngleMesoCNT::read_restart(FILE *fp)
   allocate();
 
   if (comm->me == 0) {
-    utils::sfread(FLERR, &buckling[1], sizeof(bool), atom->nangletypes, fp, nullptr, error);
+    utils::sfread(FLERR, &buckling[1], sizeof(int), atom->nangletypes, fp, nullptr, error);
     utils::sfread(FLERR, &kh[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
     utils::sfread(FLERR, &kb[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
     utils::sfread(FLERR, &thetab[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
   }
-  MPI_Bcast(&buckling[1], atom->nangletypes, MPI_CXX_BOOL, 0, world);
+  MPI_Bcast(&buckling[1], atom->nangletypes, MPI_INT, 0, world);
   MPI_Bcast(&kh[1], atom->nangletypes, MPI_DOUBLE, 0, world);
   MPI_Bcast(&kb[1], atom->nangletypes, MPI_DOUBLE, 0, world);
   MPI_Bcast(&thetab[1], atom->nangletypes, MPI_DOUBLE, 0, world);
diff --git a/src/MESONT/angle_mesocnt.h b/src/MESONT/angle_mesocnt.h
index bb44decff3..b2a8879240 100644
--- a/src/MESONT/angle_mesocnt.h
+++ b/src/MESONT/angle_mesocnt.h
@@ -41,7 +41,7 @@ class AngleMesoCNT : public Angle {
   double single(int, int, int, int) override;
 
  protected:
-  bool *buckling;
+  int *buckling;
   double *kh, *kb, *thetab, *theta0;
 
   virtual void allocate();

From d3e5636c88161ee24d6dbe35dd9a2854aac1c526 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Mon, 29 Aug 2022 21:32:38 +0100
Subject: [PATCH 369/443] removed error message explanation in angle_mesocnt
 header

---
 src/MESONT/angle_mesocnt.h | 8 --------
 1 file changed, 8 deletions(-)

diff --git a/src/MESONT/angle_mesocnt.h b/src/MESONT/angle_mesocnt.h
index b2a8879240..2388b06e32 100644
--- a/src/MESONT/angle_mesocnt.h
+++ b/src/MESONT/angle_mesocnt.h
@@ -51,11 +51,3 @@ class AngleMesoCNT : public Angle {
 
 #endif
 #endif
-
-/* ERROR/WARNING messages:
-
-E: Incorrect args for angle coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-*/

From d34f583ae66cbb9710f64fc70ed4a7d0f1202c2b Mon Sep 17 00:00:00 2001
From: phankl <49305917+phankl@users.noreply.github.com>
Date: Mon, 29 Aug 2022 22:04:09 +0100
Subject: [PATCH 370/443] Update doc/src/Packages_details.rst

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

diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index 59a1e0a87d..710d484fad 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -1573,7 +1573,7 @@ second implementation is given by the mesocnt styles (:doc:`bond_style mesocnt <
 The mesocnt implemenation has the same features as the original implementation with the
 addition of friction,
 but is directly implemented in C++, interfaces more cleanly with general LAMMPS
-functionality and is typically faster. It also doesn't require its own atom type
+functionality and is typically faster. It also doesn't require its own atom style
 and can be installed without any external libraries.
 
 **Download of potential files:**

From 118b464a5328a069e26edbc569d951040c7887d1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Aug 2022 17:04:48 -0400
Subject: [PATCH 371/443] add example for a 1-d pressure profile

---
 doc/src/compute_stress_atom.rst | 20 ++++++++++++++++++++
 1 file changed, 20 insertions(+)

diff --git a/doc/src/compute_stress_atom.rst b/doc/src/compute_stress_atom.rst
index 08f7e3032e..3b21fbf102 100644
--- a/doc/src/compute_stress_atom.rst
+++ b/doc/src/compute_stress_atom.rst
@@ -222,6 +222,26 @@ result. I.e. the last 2 columns of thermo output will be the same:
    <pair_modify>` command, since those are contributions to the global
    system pressure.
 
+The compute stress/atom can be used in a number of ways.  Here is an
+example to compute a 1-d pressure profile in z-direction across the
+complete simulation box. You will need to adjust the number of bins and the
+selections for time averaging to your specific simulation.  This assumes
+that the dimensions of the simulation cell does not change.
+
+.. code-block:: LAMMPS
+
+   # set number of bins
+   variable nbins index 20
+   variable fraction equal 1.0/v_nbins
+   # define bins as chunks
+   compute cchunk all chunk/atom bin/1d x lower ${fraction} units reduced
+   compute stress all stress/atom NULL
+   # apply conversion to pressure early since we have no variable style for processing chunks
+   variable press atom -(c_stress[1]+c_stress[2]+c_stress[3])/(3.0*vol*${fraction})
+   compute binpress all reduce/chunk cchunk sum v_press
+   fix avg all ave/time 10 40 400 c_binpress mode vector file ave_stress.txt
+
+
 Output info
 """""""""""
 

From 2803e934d49693e6ff3d4d5de413219c50d5d3a2 Mon Sep 17 00:00:00 2001
From: phankl <49305917+phankl@users.noreply.github.com>
Date: Mon, 29 Aug 2022 22:05:16 +0100
Subject: [PATCH 372/443] Update src/MESONT/angle_mesocnt.cpp

Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
---
 src/MESONT/angle_mesocnt.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index 7990da8ea9..0daa103548 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -32,7 +32,8 @@
 #include <cmath>
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
+using MathConst::MY_PI;
+using MathConst::MY_2PI;
 
 static constexpr double SMALL = 0.001;
 static constexpr double A_CC = 1.421;

From f6b2846b8f87a9e9412835e7dad2a4a99134c752 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Aug 2022 22:42:20 -0400
Subject: [PATCH 373/443] update error messages for compute property/atom

---
 src/compute_property_atom.cpp | 160 ++++++++++++++++------------------
 1 file changed, 75 insertions(+), 85 deletions(-)

diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp
index 606da288de..091ff3cd19 100644
--- a/src/compute_property_atom.cpp
+++ b/src/compute_property_atom.cpp
@@ -39,7 +39,7 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg),
   index(nullptr), colindex(nullptr), pack_choice(nullptr)
 {
-  if (narg < 4) error->all(FLERR,"Illegal compute property/atom command");
+  if (narg < 4)  utils::missing_cmd_args(FLERR, "compute property/atom", error);
 
   peratom_flag = 1;
   nvalues = narg - 3;
@@ -52,6 +52,10 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
   pack_choice = new FnPtrPack[nvalues];
   index = new int[nvalues];
   colindex = new int[nvalues];
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
 
   int i;
   for (int iarg = 3; iarg < narg; iarg++) {
@@ -61,8 +65,7 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
       pack_choice[i] = &ComputePropertyAtom::pack_id;
     } else if (strcmp(arg[iarg],"mol") == 0) {
       if (!atom->molecule_flag)
-        error->all(FLERR,"Compute property/atom for "
-                   "atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_molecule;
     } else if (strcmp(arg[iarg],"proc") == 0) {
       pack_choice[i] = &ComputePropertyAtom::pack_proc;
@@ -123,217 +126,204 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
 
     } else if (strcmp(arg[iarg],"q") == 0) {
       if (!atom->q_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_q;
     } else if (strcmp(arg[iarg],"mux") == 0) {
       if (!atom->mu_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_mux;
     } else if (strcmp(arg[iarg],"muy") == 0) {
       if (!atom->mu_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_muy;
     } else if (strcmp(arg[iarg],"muz") == 0) {
       if (!atom->mu_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_muz;
     } else if (strcmp(arg[iarg],"mu") == 0) {
       if (!atom->mu_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_mu;
 
     // pack magnetic variables
 
     } else if (strcmp(arg[iarg],"spx") == 0) {
       if (!atom->sp_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_spx;
     } else if (strcmp(arg[iarg],"spy") == 0) {
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       if (!atom->sp_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_spy;
     } else if (strcmp(arg[iarg],"spz") == 0) {
       if (!atom->sp_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_spz;
     } else if (strcmp(arg[iarg],"sp") == 0) {
       if (!atom->sp_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_sp;
     } else if (strcmp(arg[iarg],"fmx") == 0) {
       if (!atom->sp_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_fmx;
     } else if (strcmp(arg[iarg],"fmy") == 0) {
       if (!atom->sp_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_fmy;
     } else if (strcmp(arg[iarg],"fmz") == 0) {
       if (!atom->sp_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_fmz;
 
     // bond count
 
     } else if (strcmp(arg[iarg],"nbonds") == 0) {
       if (!atom->molecule_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_nbonds;
 
     // finite-size particles
 
     } else if (strcmp(arg[iarg],"radius") == 0) {
       if (!atom->radius_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_radius;
     } else if (strcmp(arg[iarg],"diameter") == 0) {
       if (!atom->radius_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_diameter;
     } else if (strcmp(arg[iarg],"omegax") == 0) {
       if (!atom->omega_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_omegax;
     } else if (strcmp(arg[iarg],"omegay") == 0) {
       if (!atom->omega_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_omegay;
     } else if (strcmp(arg[iarg],"omegaz") == 0) {
       if (!atom->omega_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_omegaz;
     } else if (strcmp(arg[iarg],"angmomx") == 0) {
       if (!atom->angmom_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_angmomx;
     } else if (strcmp(arg[iarg],"angmomy") == 0) {
       if (!atom->angmom_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_angmomy;
     } else if (strcmp(arg[iarg],"angmomz") == 0) {
       if (!atom->angmom_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_angmomz;
 
     } else if (strcmp(arg[iarg],"shapex") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_ellipsoid)
+        error->all(FLERR,"Compute property/atom {} requires atom style ellipsoid", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_shapex;
     } else if (strcmp(arg[iarg],"shapey") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_ellipsoid)
+        error->all(FLERR,"Compute property/atom {} requires atom style ellipsoid", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_shapey;
     } else if (strcmp(arg[iarg],"shapez") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_ellipsoid)
+        error->all(FLERR,"Compute property/atom {} requires atom style ellipsoid", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_shapez;
 
     } else if (strcmp(arg[iarg],"quatw") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
       if (!avec_ellipsoid && !avec_body && !atom->quat_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_quatw;
     } else if (strcmp(arg[iarg],"quati") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
       if (!avec_ellipsoid && !avec_body && !atom->quat_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_quati;
     } else if (strcmp(arg[iarg],"quatj") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
       if (!avec_ellipsoid && !avec_body && !atom->quat_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_quatj;
     } else if (strcmp(arg[iarg],"quatk") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
       if (!avec_ellipsoid && !avec_body && !atom->quat_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_quatk;
 
     } else if (strcmp(arg[iarg],"tqx") == 0) {
       if (!atom->torque_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_tqx;
     } else if (strcmp(arg[iarg],"tqy") == 0) {
       if (!atom->torque_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_tqy;
     } else if (strcmp(arg[iarg],"tqz") == 0) {
       if (!atom->torque_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_tqz;
 
     } else if (strcmp(arg[iarg],"end1x") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-      if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_line)
+        error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_end1x;
     } else if (strcmp(arg[iarg],"end1y") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-      if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_line)
+        error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_end1y;
     } else if (strcmp(arg[iarg],"end1z") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-      if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_line)
+        error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_end1z;
     } else if (strcmp(arg[iarg],"end2x") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-      if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_line)
+        error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_end2x;
     } else if (strcmp(arg[iarg],"end2y") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-      if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_line)
+        error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_end2y;
     } else if (strcmp(arg[iarg],"end2z") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-      if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_line)
+        error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_end2z;
 
     } else if (strcmp(arg[iarg],"corner1x") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner1x;
     } else if (strcmp(arg[iarg],"corner1y") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner1y;
     } else if (strcmp(arg[iarg],"corner1z") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner1z;
     } else if (strcmp(arg[iarg],"corner2x") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner2x;
-
     } else if (strcmp(arg[iarg],"corner2y") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner2y;
     } else if (strcmp(arg[iarg],"corner2z") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner2z;
     } else if (strcmp(arg[iarg],"corner3x") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner3x;
     } else if (strcmp(arg[iarg],"corner3y") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner3y;
     } else if (strcmp(arg[iarg],"corner3z") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner3z;
 
-    } else if (strcmp(arg[iarg],"nbonds") == 0) {
-      if (!atom->molecule_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
-      pack_choice[i] = &ComputePropertyAtom::pack_nbonds;
-
     // custom per-atom vector or array
 
     } else if (utils::strmatch(arg[iarg],"^[id]2?_")) {
@@ -386,7 +376,7 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
     } else {
       index[i] = atom->avec->property_atom(arg[iarg]);
       if (index[i] < 0)
-        error->all(FLERR,"Invalid keyword in compute property/atom command");
+        error->all(FLERR,"Invalid keyword {} in compute property/atom command",arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_atom_style;
     }
   }
@@ -398,9 +388,9 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
 
 ComputePropertyAtom::~ComputePropertyAtom()
 {
-  delete [] pack_choice;
-  delete [] index;
-  delete [] colindex;
+  delete[] pack_choice;
+  delete[] index;
+  delete[] colindex;
   memory->destroy(vector_atom);
   memory->destroy(array_atom);
 }

From 58fcf26581054a78b05db7e5c300e9fe71aaa43f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Aug 2022 23:32:41 -0400
Subject: [PATCH 374/443] add first tests for compute property/atom

---
 unittest/commands/test_set_property.cpp | 193 +++++++++++++++---------
 1 file changed, 124 insertions(+), 69 deletions(-)

diff --git a/unittest/commands/test_set_property.cpp b/unittest/commands/test_set_property.cpp
index b75f0b465d..87dbaedddd 100644
--- a/unittest/commands/test_set_property.cpp
+++ b/unittest/commands/test_set_property.cpp
@@ -17,6 +17,7 @@
 #include "compute.h"
 #include "domain.h"
 #include "math_const.h"
+#include "modify.h"
 
 #include "../testing/core.h"
 #include "gmock/gmock.h"
@@ -82,7 +83,12 @@ TEST_F(SetTest, NoBoxNoAtoms)
 
     BEGIN_HIDE_OUTPUT();
     command("create_atoms 1 single 0.5 0.5 0.5");
+    command("compute 0 all property/atom proc");
     END_HIDE_OUTPUT();
+    auto compute = lmp->modify->get_compute_by_id("0");
+    compute->compute_peratom();
+    ASSERT_EQ(compute->vector_atom[0], 0);
+
     TEST_FAILURE(".*ERROR: Illegal set command: need at least four.*", command("set type 1 x"););
     TEST_FAILURE(".*ERROR: Unknown set command style: xxx.*", command("set xxx 1 x 0.0"););
     TEST_FAILURE(".*ERROR: Set keyword or custom property yyy does not exist.*",
@@ -92,6 +98,11 @@ TEST_F(SetTest, NoBoxNoAtoms)
                  command("set atom * spin/atom 1.0 1.0 0.0 0.0"););
     TEST_FAILURE(".*ERROR: Cannot set attribute spin/atom/random for atom style atomic.*",
                  command("set atom * spin/atom/random 436273456 1.0"););
+
+    TEST_FAILURE(".*ERROR: Illegal compute property/atom command: missing argument.*",
+                 command("compute 1 all property/atom"););
+    TEST_FAILURE(".*ERROR: Compute property/atom mol is not available.*",
+                 command("compute 1 all property/atom mol"););
 }
 
 TEST_F(SetTest, StylesTypes)
@@ -104,7 +115,12 @@ TEST_F(SetTest, StylesTypes)
     command("set group top type 2");
     command("set region back type 3");
     command("set region left mol 2");
+    command("compute 1 all property/atom id type mol");
     END_HIDE_OUTPUT();
+    auto compute = lmp->modify->get_compute_by_id("1");
+    compute->compute_peratom();
+
+    ASSERT_NE(compute, nullptr);
     ASSERT_EQ(atom->type[0], 2);
     ASSERT_EQ(atom->type[1], 2);
     ASSERT_EQ(atom->type[2], 1);
@@ -114,6 +130,45 @@ TEST_F(SetTest, StylesTypes)
     ASSERT_EQ(atom->type[6], 1);
     ASSERT_EQ(atom->type[7], 1);
 
+    ASSERT_EQ(atom->molecule[0], 2);
+    ASSERT_EQ(atom->molecule[1], 1);
+    ASSERT_EQ(atom->molecule[2], 2);
+    ASSERT_EQ(atom->molecule[3], 1);
+    ASSERT_EQ(atom->molecule[4], 2);
+    ASSERT_EQ(atom->molecule[5], 1);
+    ASSERT_EQ(atom->molecule[6], 2);
+    ASSERT_EQ(atom->molecule[7], 1);
+
+    // atom ID
+    ASSERT_EQ(compute->array_atom[0][0], 1);
+    ASSERT_EQ(compute->array_atom[1][0], 2);
+    ASSERT_EQ(compute->array_atom[2][0], 3);
+    ASSERT_EQ(compute->array_atom[3][0], 4);
+    ASSERT_EQ(compute->array_atom[4][0], 5);
+    ASSERT_EQ(compute->array_atom[5][0], 6);
+    ASSERT_EQ(compute->array_atom[6][0], 7);
+    ASSERT_EQ(compute->array_atom[7][0], 8);
+
+    // atom type
+    ASSERT_EQ(compute->array_atom[0][1], 2);
+    ASSERT_EQ(compute->array_atom[1][1], 2);
+    ASSERT_EQ(compute->array_atom[2][1], 1);
+    ASSERT_EQ(compute->array_atom[3][1], 1);
+    ASSERT_EQ(compute->array_atom[4][1], 2);
+    ASSERT_EQ(compute->array_atom[5][1], 2);
+    ASSERT_EQ(compute->array_atom[6][1], 1);
+    ASSERT_EQ(compute->array_atom[7][1], 1);
+
+    // mol ID
+    ASSERT_EQ(compute->array_atom[0][2], 2);
+    ASSERT_EQ(compute->array_atom[1][2], 1);
+    ASSERT_EQ(compute->array_atom[2][2], 2);
+    ASSERT_EQ(compute->array_atom[3][2], 1);
+    ASSERT_EQ(compute->array_atom[4][2], 2);
+    ASSERT_EQ(compute->array_atom[5][2], 1);
+    ASSERT_EQ(compute->array_atom[6][2], 2);
+    ASSERT_EQ(compute->array_atom[7][2], 1);
+
     BEGIN_HIDE_OUTPUT();
     command("set mol 1 type 4");
     command("set atom 4*7 type 5");
@@ -181,14 +236,14 @@ TEST_F(SetTest, PosVelCharge)
     command("set group top charge 1.0");
     command("set atom 5*8 charge -1.0");
     END_HIDE_OUTPUT();
-    EXPECT_EQ(atom->q[0], 1);
-    EXPECT_EQ(atom->q[1], 1);
-    EXPECT_EQ(atom->q[2], 0);
-    EXPECT_EQ(atom->q[3], 0);
-    EXPECT_EQ(atom->q[4], -1);
-    EXPECT_EQ(atom->q[5], -1);
-    EXPECT_EQ(atom->q[6], -1);
-    EXPECT_EQ(atom->q[7], -1);
+    ASSERT_EQ(atom->q[0], 1);
+    ASSERT_EQ(atom->q[1], 1);
+    ASSERT_EQ(atom->q[2], 0);
+    ASSERT_EQ(atom->q[3], 0);
+    ASSERT_EQ(atom->q[4], -1);
+    ASSERT_EQ(atom->q[5], -1);
+    ASSERT_EQ(atom->q[6], -1);
+    ASSERT_EQ(atom->q[7], -1);
 
     BEGIN_HIDE_OUTPUT();
     command("variable xpos atom 0.5-x");
@@ -196,55 +251,55 @@ TEST_F(SetTest, PosVelCharge)
     command("set atom * x v_xpos y v_ypos z 0.5");
     command("set group all vx v_xpos vy v_ypos vz 0.5");
     END_HIDE_OUTPUT();
-    EXPECT_EQ(atom->x[0][0], 0.375);
-    EXPECT_EQ(atom->x[0][1], 0.0625);
-    EXPECT_EQ(atom->x[0][2], 0.5);
-    EXPECT_EQ(atom->x[1][0], -0.625);
-    EXPECT_EQ(atom->x[1][1], 0.0625);
-    EXPECT_EQ(atom->x[1][2], 0.5);
-    EXPECT_EQ(atom->x[2][0], 0.375);
-    EXPECT_EQ(atom->x[2][1], 0.5625);
-    EXPECT_EQ(atom->x[2][2], 0.5);
-    EXPECT_EQ(atom->x[3][0], -0.625);
-    EXPECT_EQ(atom->x[3][1], 0.5625);
-    EXPECT_EQ(atom->x[3][2], 0.5);
-    EXPECT_EQ(atom->x[4][0], 0.375);
-    EXPECT_EQ(atom->x[4][1], 0.0625);
-    EXPECT_EQ(atom->x[4][2], 0.5);
-    EXPECT_EQ(atom->x[5][0], -0.625);
-    EXPECT_EQ(atom->x[5][1], 0.0625);
-    EXPECT_EQ(atom->x[5][2], 0.5);
-    EXPECT_EQ(atom->x[6][0], 0.375);
-    EXPECT_EQ(atom->x[6][1], 0.5625);
-    EXPECT_EQ(atom->x[6][2], 0.5);
-    EXPECT_EQ(atom->x[7][0], -0.625);
-    EXPECT_EQ(atom->x[7][1], 0.5625);
-    EXPECT_EQ(atom->x[7][2], 0.5);
+    ASSERT_EQ(atom->x[0][0], 0.375);
+    ASSERT_EQ(atom->x[0][1], 0.0625);
+    ASSERT_EQ(atom->x[0][2], 0.5);
+    ASSERT_EQ(atom->x[1][0], -0.625);
+    ASSERT_EQ(atom->x[1][1], 0.0625);
+    ASSERT_EQ(atom->x[1][2], 0.5);
+    ASSERT_EQ(atom->x[2][0], 0.375);
+    ASSERT_EQ(atom->x[2][1], 0.5625);
+    ASSERT_EQ(atom->x[2][2], 0.5);
+    ASSERT_EQ(atom->x[3][0], -0.625);
+    ASSERT_EQ(atom->x[3][1], 0.5625);
+    ASSERT_EQ(atom->x[3][2], 0.5);
+    ASSERT_EQ(atom->x[4][0], 0.375);
+    ASSERT_EQ(atom->x[4][1], 0.0625);
+    ASSERT_EQ(atom->x[4][2], 0.5);
+    ASSERT_EQ(atom->x[5][0], -0.625);
+    ASSERT_EQ(atom->x[5][1], 0.0625);
+    ASSERT_EQ(atom->x[5][2], 0.5);
+    ASSERT_EQ(atom->x[6][0], 0.375);
+    ASSERT_EQ(atom->x[6][1], 0.5625);
+    ASSERT_EQ(atom->x[6][2], 0.5);
+    ASSERT_EQ(atom->x[7][0], -0.625);
+    ASSERT_EQ(atom->x[7][1], 0.5625);
+    ASSERT_EQ(atom->x[7][2], 0.5);
 
-    EXPECT_EQ(atom->v[0][0], 0.125);
-    EXPECT_EQ(atom->v[0][1], 0.03125);
-    EXPECT_EQ(atom->v[0][2], 0.5);
-    EXPECT_EQ(atom->v[1][0], 1.125);
-    EXPECT_EQ(atom->v[1][1], 0.03125);
-    EXPECT_EQ(atom->v[1][2], 0.5);
-    EXPECT_EQ(atom->v[2][0], 0.125);
-    EXPECT_EQ(atom->v[2][1], 0.28125);
-    EXPECT_EQ(atom->v[2][2], 0.5);
-    EXPECT_EQ(atom->v[3][0], 1.125);
-    EXPECT_EQ(atom->v[3][1], 0.28125);
-    EXPECT_EQ(atom->v[3][2], 0.5);
-    EXPECT_EQ(atom->v[4][0], 0.125);
-    EXPECT_EQ(atom->v[4][1], 0.03125);
-    EXPECT_EQ(atom->v[4][2], 0.5);
-    EXPECT_EQ(atom->v[5][0], 1.125);
-    EXPECT_EQ(atom->v[5][1], 0.03125);
-    EXPECT_EQ(atom->v[5][2], 0.5);
-    EXPECT_EQ(atom->v[6][0], 0.125);
-    EXPECT_EQ(atom->v[6][1], 0.28125);
-    EXPECT_EQ(atom->v[6][2], 0.5);
-    EXPECT_EQ(atom->v[7][0], 1.125);
-    EXPECT_EQ(atom->v[7][1], 0.28125);
-    EXPECT_EQ(atom->v[7][2], 0.5);
+    ASSERT_EQ(atom->v[0][0], 0.125);
+    ASSERT_EQ(atom->v[0][1], 0.03125);
+    ASSERT_EQ(atom->v[0][2], 0.5);
+    ASSERT_EQ(atom->v[1][0], 1.125);
+    ASSERT_EQ(atom->v[1][1], 0.03125);
+    ASSERT_EQ(atom->v[1][2], 0.5);
+    ASSERT_EQ(atom->v[2][0], 0.125);
+    ASSERT_EQ(atom->v[2][1], 0.28125);
+    ASSERT_EQ(atom->v[2][2], 0.5);
+    ASSERT_EQ(atom->v[3][0], 1.125);
+    ASSERT_EQ(atom->v[3][1], 0.28125);
+    ASSERT_EQ(atom->v[3][2], 0.5);
+    ASSERT_EQ(atom->v[4][0], 0.125);
+    ASSERT_EQ(atom->v[4][1], 0.03125);
+    ASSERT_EQ(atom->v[4][2], 0.5);
+    ASSERT_EQ(atom->v[5][0], 1.125);
+    ASSERT_EQ(atom->v[5][1], 0.03125);
+    ASSERT_EQ(atom->v[5][2], 0.5);
+    ASSERT_EQ(atom->v[6][0], 0.125);
+    ASSERT_EQ(atom->v[6][1], 0.28125);
+    ASSERT_EQ(atom->v[6][2], 0.5);
+    ASSERT_EQ(atom->v[7][0], 1.125);
+    ASSERT_EQ(atom->v[7][1], 0.28125);
+    ASSERT_EQ(atom->v[7][2], 0.5);
 }
 
 TEST_F(SetTest, SpinPackage)
@@ -261,22 +316,22 @@ TEST_F(SetTest, SpinPackage)
     constexpr double vy   = 0.5;
     constexpr double vz   = -0.1;
     constexpr double norm = 1.0 / sqrt(vx * vx + vy * vy + vz * vz);
-    EXPECT_EQ(atom->sp[0][0], vx * norm);
-    EXPECT_EQ(atom->sp[0][1], vy * norm);
-    EXPECT_EQ(atom->sp[0][2], vz * norm);
-    EXPECT_EQ(atom->sp[0][3], 0.5);
-    EXPECT_EQ(atom->sp[1][0], vx * norm);
-    EXPECT_EQ(atom->sp[1][1], vy * norm);
-    EXPECT_EQ(atom->sp[1][2], vz * norm);
-    EXPECT_EQ(atom->sp[1][3], 0.5);
-    EXPECT_NE(atom->sp[7][0], 0.0);
-    EXPECT_NE(atom->sp[7][1], 0.0);
-    EXPECT_NE(atom->sp[7][2], 0.0);
-    EXPECT_EQ(atom->sp[7][3], 0.25);
+    ASSERT_EQ(atom->sp[0][0], vx * norm);
+    ASSERT_EQ(atom->sp[0][1], vy * norm);
+    ASSERT_EQ(atom->sp[0][2], vz * norm);
+    ASSERT_EQ(atom->sp[0][3], 0.5);
+    ASSERT_EQ(atom->sp[1][0], vx * norm);
+    ASSERT_EQ(atom->sp[1][1], vy * norm);
+    ASSERT_EQ(atom->sp[1][2], vz * norm);
+    ASSERT_EQ(atom->sp[1][3], 0.5);
+    ASSERT_NE(atom->sp[7][0], 0.0);
+    ASSERT_NE(atom->sp[7][1], 0.0);
+    ASSERT_NE(atom->sp[7][2], 0.0);
+    ASSERT_EQ(atom->sp[7][3], 0.25);
 
     for (int i = 2; i < 7; ++i)
         for (int j = 0; j < 4; ++j)
-            EXPECT_EQ(atom->sp[i][j], 0);
+            ASSERT_EQ(atom->sp[i][j], 0);
 
     TEST_FAILURE(".*ERROR: Invalid spin magnitude -0.1 in set spin/atom command.*",
                  command("set atom * spin/atom -0.1 1.0 0.0 0.0"););

From e3c0b04c39763ff7e33348766684b39edc1d695b Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Tue, 30 Aug 2022 00:09:18 -0500
Subject: [PATCH 375/443] Doc tweaks to make it easier to parse for a non-human

---
 doc/src/fix_adapt.rst     | 20 ++++++++++----------
 doc/src/fix_ave_atom.rst  |  4 ++--
 doc/src/fix_ave_chunk.rst |  2 +-
 3 files changed, 13 insertions(+), 13 deletions(-)

diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst
index 625a5b01d0..6007cea2d4 100644
--- a/doc/src/fix_adapt.rst
+++ b/doc/src/fix_adapt.rst
@@ -36,7 +36,7 @@ Syntax
        *kspace* arg = v_name
          v_name = variable with name that calculates scale factor on K-space terms
        *atom* args = atomparam v_name
-         atomparam = parameter to adapt over time
+         atomparam = *charge* or *diameter* or *diameter/disc* = parameter to adapt over time
          v_name = variable with name that calculates value of atomparam
 
 * zero or more keyword/value pairs may be appended
@@ -44,15 +44,15 @@ Syntax
 
   .. parsed-literal::
 
-       *scale* value = *no* or *yes*
-         *no* = the variable value is the new setting
-         *yes* = the variable value multiplies the original setting
-       *reset* value = *no* or *yes*
-         *no* = values will remain altered at the end of a run
-         *yes* = reset altered values to their original values at the end of a run
-       *mass* value = *no* or *yes*
-         *no* = mass is not altered by changes in diameter
-         *yes* = mass is altered by changes in diameter
+     *scale* value = *no* or *yes*
+       *no* = the variable value is the new setting
+       *yes* = the variable value multiplies the original setting
+     *reset* value = *no* or *yes*
+       *no* = values will remain altered at the end of a run
+       *yes* = reset altered values to their original values at the end of a run
+     *mass* value = *no* or *yes*
+       *no* = mass is not altered by changes in diameter
+       *yes* = mass is altered by changes in diameter
 
 Examples
 """"""""
diff --git a/doc/src/fix_ave_atom.rst b/doc/src/fix_ave_atom.rst
index 7719dfa7e1..63952a291f 100644
--- a/doc/src/fix_ave_atom.rst
+++ b/doc/src/fix_ave_atom.rst
@@ -15,8 +15,8 @@ Syntax
 * Nevery = use input values every this many timesteps
 * Nrepeat = # of times to use input values for calculating averages
 * Nfreq = calculate averages every this many timesteps
-  one or more input values can be listed
-* value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[i], f_ID, f_ID[i], v_name
+* one or more input values can be listed
+* value = *x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, c_ID, c_ID[i], f_ID, f_ID[i], v_name
 
   .. parsed-literal::
 
diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst
index 8165083a83..bd25ea6649 100644
--- a/doc/src/fix_ave_chunk.rst
+++ b/doc/src/fix_ave_chunk.rst
@@ -17,7 +17,7 @@ Syntax
 * Nfreq = calculate averages every this many timesteps
 * chunkID = ID of :doc:`compute chunk/atom <compute_chunk_atom>` command
 * one or more input values can be listed
-* value = vx, vy, vz, fx, fy, fz, density/mass, density/number, mass, temp, c_ID, c_ID[I], f_ID, f_ID[I], v_name
+* value = *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, *density/mass*, *density/number*, *mass*, *temp*, c_ID, c_ID[I], f_ID, f_ID[I], v_name
 
   .. parsed-literal::
 

From 978165377d486e0b18192250a6d10a4b34fc2bed Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Aug 2022 05:00:06 -0400
Subject: [PATCH 376/443] clarify and correct units of "k"

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

diff --git a/doc/src/pair_harmonic_cut.rst b/doc/src/pair_harmonic_cut.rst
index ab719ee3d6..6b28db5fda 100644
--- a/doc/src/pair_harmonic_cut.rst
+++ b/doc/src/pair_harmonic_cut.rst
@@ -33,7 +33,8 @@ Style *harmonic/cut* computes pairwise repulsive-only harmonic interactions with
 
    E = k (r_c - r)^2  \qquad r < r_c
 
-:math:`r_c` is the cutoff.
+where :math:`r_c` is the cutoff.  Note that the usual 1/2 factor is
+included in :math:`k`.
 
 The following coefficients must be defined for each pair of atoms
 types via the :doc:`pair_coeff <pair_coeff>` command as in the examples
@@ -41,7 +42,7 @@ above, or in the data file or restart files read by the
 :doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
 commands:
 
-* :math:`k` (energy units)
+* :math:`k` (energy/distance^2 units)
 * :math:`r_c` (distance units)
 
 ----------

From 330ac4dc5acfefe6b7c488ff04332234975719fb Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 30 Aug 2022 10:15:21 +0100
Subject: [PATCH 377/443] changed MathConst inclusion to individual variables

---
 src/MESONT/angle_mesocnt.cpp        | 2 ++
 src/MESONT/bond_mesocnt.cpp         | 2 +-
 src/MESONT/pair_mesocnt.cpp         | 3 ++-
 src/MESONT/pair_mesocnt_viscous.cpp | 2 +-
 4 files changed, 6 insertions(+), 3 deletions(-)

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index 0daa103548..a2fabf4cc6 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -32,6 +32,8 @@
 #include <cmath>
 
 using namespace LAMMPS_NS;
+using MathConst::DEG2RAD;
+using MathConst::RAD2DEG;
 using MathConst::MY_PI;
 using MathConst::MY_2PI;
 
diff --git a/src/MESONT/bond_mesocnt.cpp b/src/MESONT/bond_mesocnt.cpp
index 473d67c0bd..493ed3f599 100644
--- a/src/MESONT/bond_mesocnt.cpp
+++ b/src/MESONT/bond_mesocnt.cpp
@@ -31,7 +31,7 @@
 #include <cstring>
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
+using MathConst::MY_2PI;
 
 static constexpr double A_CC = 1.421;
 
diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index d63743f5a9..3c8fc1234e 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -39,8 +39,9 @@
 #include <vector>
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace MathExtra;
+using MathConst::MY_PI;
+using MathConst::MY_2PI;
 
 #define MAXLINE 1024
 #define SELF_CUTOFF 3
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index cd28946d79..e26b80acd8 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -35,8 +35,8 @@
 #include <fstream>
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace MathExtra;
+using MathConst::MY_PI;
 
 #define SELF_CUTOFF 3
 #define RHOMIN 10.0

From 9bd5d766b70df69b9e8e6559e1704edf88d02117 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 30 Aug 2022 10:18:00 +0100
Subject: [PATCH 378/443] added mesocnt styles to .gitignore

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

diff --git a/src/.gitignore b/src/.gitignore
index 44615bd25e..0d3cb2ff4a 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -268,6 +268,15 @@
 /pair_mesont_tpm.cpp
 /pair_mesont_tpm.h
 
+/bond_mesocnt.cpp
+/bond_mesocnt.h
+/angle_mesocnt.cpp
+/angle_mesocnt.h
+/pair_mesocnt.cpp
+/pair_mesocnt.h
+/pair_mesocnt_viscous.cpp
+/pair_mesocnt_viscous.h
+
 /atom_vec_bpm_sphere.cpp
 /atom_vec_bpm_sphere.h
 /bond_bpm.cpp
@@ -1240,8 +1249,6 @@
 /pair_meam_spline.h
 /pair_meam_sw_spline.cpp
 /pair_meam_sw_spline.h
-/pair_mesocnt.cpp
-/pair_mesocnt.h
 /pair_mm3_switch3_coulgauss_long.cpp
 /pair_mm3_switch3_coulgauss_long.h
 /pair_morse_soft.cpp

From baba75c60a53729d3809555ae6792ca0c2c64bbd Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 30 Aug 2022 10:54:28 +0100
Subject: [PATCH 379/443] improved errors in mesocnt bond and angle

---
 src/MESONT/angle_mesocnt.cpp | 18 ++++++++----------
 src/MESONT/bond_mesocnt.cpp  | 16 +++++++---------
 2 files changed, 15 insertions(+), 19 deletions(-)

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index a2fabf4cc6..776bbdfc01 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -204,7 +204,7 @@ void AngleMesoCNT::allocate()
 
 void AngleMesoCNT::coeff(int narg, char **arg)
 {
-  if (narg < 1) error->all(FLERR, "Incorrect args for angle coefficients");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "angle_coeff", error);
 
   int buckling_one;
   if (strcmp(arg[1], "buckling") == 0)
@@ -219,9 +219,7 @@ void AngleMesoCNT::coeff(int narg, char **arg)
 
   double ang = force->angstrom;
   double eunit;
-  if (strcmp(update->unit_style, "lj") == 0)
-    error->all(FLERR, "Angle style mesocnt does not support lj units");
-  else if (strcmp(update->unit_style, "real") == 0)
+  if (strcmp(update->unit_style, "real") == 0)
     eunit = 23.06054966;
   else if (strcmp(update->unit_style, "metal") == 0)
     eunit = 1.0;
@@ -236,22 +234,22 @@ void AngleMesoCNT::coeff(int narg, char **arg)
   else if (strcmp(update->unit_style, "nano") == 0)
     eunit = 1.6021765e2;
   else
-    error->all(FLERR, "Angle style mesocnt does not recognize this units style");
+    error->all(FLERR, "Angle style mesocnt does not support {} units", update->unit_style);
 
   // set parameters
 
   double kh_one, kb_one, thetab_one;
   if (strcmp(arg[2], "custom") == 0) {
     if (buckling_one) {
-      if (narg != 6) error->all(FLERR, "Incorrect args for custom angle coefficients");
+      if (narg != 6) error->all(FLERR, "Incorrect number of args for 'custom' angle coefficients");
       kb_one = utils::numeric(FLERR, arg[4], false, lmp);
       thetab_one = utils::numeric(FLERR, arg[5], false, lmp);
     } else if (narg != 4)
-      error->all(FLERR, "Incorrect args for custom angle coefficients");
+      error->all(FLERR, "Incorrect number of args for 'custom' angle coefficients");
 
     kh_one = utils::numeric(FLERR, arg[3], false, lmp);
   } else if (strcmp(arg[2], "C") == 0) {
-    if (narg != 6) error->all(FLERR, "Incorrect args for 'C' preset in angle coefficients");
+    if (narg != 6) error->all(FLERR, "Incorrect number of args for 'C' preset in angle coefficients");
     int n = utils::inumeric(FLERR, arg[3], false, lmp);
     int m = utils::inumeric(FLERR, arg[4], false, lmp);
     double l = utils::numeric(FLERR, arg[5], false, lmp);
@@ -268,7 +266,7 @@ void AngleMesoCNT::coeff(int narg, char **arg)
       thetab_one = 180.0 / MY_PI * atan(l / (275.0 * ang));
     }
   } else
-    error->all(FLERR, "Unknown preset in angle coefficients");
+    error->all(FLERR, "Unknown {} preset in angle coefficients", arg[2]);
 
   // set safe default values for buckling parameters if buckling is disabled
 
@@ -295,7 +293,7 @@ void AngleMesoCNT::coeff(int narg, char **arg)
     count++;
   }
 
-  if (count == 0) error->all(FLERR, "Incorrect args for angle coefficients");
+  if (count == 0) error->all(FLERR, "Invalid angle type {}", arg[0]);
 }
 
 void AngleMesoCNT::init_style()
diff --git a/src/MESONT/bond_mesocnt.cpp b/src/MESONT/bond_mesocnt.cpp
index 493ed3f599..3046f6eba9 100644
--- a/src/MESONT/bond_mesocnt.cpp
+++ b/src/MESONT/bond_mesocnt.cpp
@@ -59,15 +59,13 @@ BondMesoCNT::~BondMesoCNT()
 
 void BondMesoCNT::coeff(int narg, char **arg)
 {
-  if (narg < 1) error->all(FLERR, "Incorrect args for bond coefficients");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "bond_coeff", error);
 
   // units, eV to energy unit conversion
 
   double ang = force->angstrom;
   double eunit;
-  if (strcmp(update->unit_style, "lj") == 0)
-    error->all(FLERR, "Angle style mesocnt does not support lj units");
-  else if (strcmp(update->unit_style, "real") == 0)
+  if (strcmp(update->unit_style, "real") == 0)
     eunit = 23.06054966;
   else if (strcmp(update->unit_style, "metal") == 0)
     eunit = 1.0;
@@ -82,17 +80,17 @@ void BondMesoCNT::coeff(int narg, char **arg)
   else if (strcmp(update->unit_style, "nano") == 0)
     eunit = 1.6021765e2;
   else
-    error->all(FLERR, "Angle style mesocnt does not recognize this units style");
+    error->all(FLERR, "Bond style mesocnt does not support {} units", update->unit_style);
 
   // set parameters
 
   double k_one, r0_one;
   if (strcmp(arg[1], "custom") == 0) {
-    if (narg != 4) error->all(FLERR, "Incorrect args for custom bond coefficients");
+    if (narg != 4) error->all(FLERR, "Incorrect number of args for 'custom' bond coefficients");
     k_one = utils::numeric(FLERR, arg[2], false, lmp);
     r0_one = utils::numeric(FLERR, arg[3], false, lmp);
   } else if (strcmp(arg[1], "C") == 0) {
-    if (narg != 5) error->all(FLERR, "Incorrect args for 'C' preset in bond coefficients");
+    if (narg != 5) error->all(FLERR, "Incorrect number of args for 'C' preset in bond coefficients");
     int n = utils::inumeric(FLERR, arg[2], false, lmp);
     int m = utils::inumeric(FLERR, arg[3], false, lmp);
     r0_one = utils::numeric(FLERR, arg[4], false, lmp);
@@ -100,7 +98,7 @@ void BondMesoCNT::coeff(int narg, char **arg)
     double r_ang = sqrt(3.0 * (n * n + n * m + m * m)) * A_CC / MY_2PI;
     k_one = 0.5 * (86.64 + 100.56 * r_ang) * eunit / (ang * r0_one);
   } else
-    error->all(FLERR, "Unknown preset in bond coefficients");
+    error->all(FLERR, "Unknown {} preset in bond coefficients", arg[1]);
 
   if (!allocated) allocate();
 
@@ -115,5 +113,5 @@ void BondMesoCNT::coeff(int narg, char **arg)
     count++;
   }
 
-  if (count == 0) error->all(FLERR, "Incorrect args for bond coefficients");
+  if (count == 0) error->all(FLERR, "Invalid bond type {}", arg[0]);
 }

From bfb15c6cc6e2407b6990688ef01866d5636fdd24 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Aug 2022 06:11:17 -0400
Subject: [PATCH 380/443] support setting electron spin and radius with the set
 command

---
 doc/src/set.rst | 21 ++++++++++++++++++---
 src/set.cpp     | 19 +++++++++++++++++++
 2 files changed, 37 insertions(+), 3 deletions(-)

diff --git a/doc/src/set.rst b/doc/src/set.rst
index c6c44ceb45..3d970d7044 100644
--- a/doc/src/set.rst
+++ b/doc/src/set.rst
@@ -16,9 +16,10 @@ Syntax
 * keyword = *type* or *type/fraction* or *type/ratio* or *type/subset*
   or *mol* or *x* or *y* or *z* or *vx* or *vy* or *vz* or *charge* or
   *dipole* or *dipole/random* or *quat* or *spin/atom* or *spin/atom/random* or
-  *quat* or *quat/random* or *diameter* or *shape* or
-  *length* or *tri* or *theta* or *theta/random* or *angmom* or
-  *omega* or *mass* or *density* or *density/disc* or
+  *spin/electron* or *radius/electron* or
+  *quat* or *quat/random* or *diameter* or *shape* or *length* or *tri* or
+  *theta* or *theta/random* or *angmom* or *omega* or
+  *mass* or *density* or *density/disc* or
   *volume* or *image* or *bond* or *angle* or *dihedral* or
   *improper* or *sph/e* or *sph/cv* or *sph/rho* or
   *smd/contact/radius* or *smd/mass/density* or *dpd/theta* or
@@ -62,6 +63,10 @@ Syntax
        *spin/atom/random* value = seed Dlen
          seed = random # seed (positive integer) for magnetic spin orientations
          Dlen = magnitude of magnetic spin vector (in Bohr magneton's unit)
+       *radius/electron* values = eradius
+         eradius = electron radius (or fixed-core radius) (distance units)
+       *spin/electron* value = espin
+         espin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP)
        *quat* values = a b c theta
          a,b,c = unit vector to rotate particle around via right-hand rule
          theta = rotation angle (degrees)
@@ -290,6 +295,16 @@ Keyword *spin/atom/random* randomizes the orientation of the magnetic spin
 vectors for the selected atoms and sets the magnitude of each to the
 specified *Dlen* value.  This keyword was previously called *spin/random*.
 
+.. versionadded:: TBD
+
+Keyword *radius/electron* uses the specified value to set the radius of
+electrons or fixed cores.
+
+.. versionadded:: TBD
+
+Keyword *spin/electron* sets the spin of an electron (+/- 1) or indicates
+nuclei (=0), fixed-cores (=2), or pseudo-cores (= 3).
+
 Keyword *quat* uses the specified values to create a quaternion
 (4-vector) that represents the orientation of the selected atoms.  The
 particles must define a quaternion for their orientation
diff --git a/src/set.cpp b/src/set.cpp
index 601bdd9e56..80c524f8a4 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -976,6 +976,8 @@ void Set::set(int keyword)
     // set magnetic moments
 
     else if (keyword == SPIN_ATOM) {
+      if (dvalue < 0.0)
+        error->one(FLERR,"Incorrect value for atomic spin magnitude: {}", dvalue);
       double **sp = atom->sp;
       double inorm = 1.0/sqrt(xvalue*xvalue+yvalue*yvalue+zvalue*zvalue);
       sp[i][0] = inorm*xvalue;
@@ -984,6 +986,23 @@ void Set::set(int keyword)
       sp[i][3] = dvalue;
     }
 
+    // set electron radius
+
+    else if (keyword == RADIUS_ELECTRON) {
+      atom->eradius[i] = dvalue;
+      if (dvalue < 0.0)
+        error->one(FLERR,"Incorrect value for electron radius: {}", dvalue);
+    }
+
+    // set electron spin
+
+    else if (keyword == SPIN_ELECTRON) {
+      if ((dvalue == -1) || (dvalue == 1) || (dvalue == 0) || (dvalue == 2) || (dvalue == 3))
+        atom->spin[i] = (int)dvalue;
+      else
+        error->one(FLERR,"Incorrect value for electron spin: {}", dvalue);
+    }
+
     // set quaternion orientation of ellipsoid or tri or body particle or sphere/bpm
     // enforce quat rotation vector in z dir for 2d systems
 

From 2c0eb10d62a4266fac2ee485392ae09841de8d5e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Aug 2022 06:12:28 -0400
Subject: [PATCH 381/443] label electron spin with "espin" instead of "spin"
 but be backward compatible

---
 doc/src/compute_property_atom.rst           |  8 ++++++--
 doc/src/read_data.rst                       |  8 ++++----
 doc/utils/sphinx-config/false_positives.txt |  1 +
 src/AWPMD/atom_vec_wavepacket.cpp           | 19 ++++++++++---------
 src/EFF/atom_vec_electron.cpp               | 19 ++++++++++---------
 src/atom.cpp                                |  8 +++++---
 6 files changed, 36 insertions(+), 27 deletions(-)

diff --git a/doc/src/compute_property_atom.rst b/doc/src/compute_property_atom.rst
index 34ff62944a..2e9619062e 100644
--- a/doc/src/compute_property_atom.rst
+++ b/doc/src/compute_property_atom.rst
@@ -31,7 +31,7 @@ Syntax
                              corner2x, corner2y, corner2z,
                              corner3x, corner3y, corner3z,
                              i_name, d_name, i2_name[I], d2_name[I],
-                             vfrac, s0, spin, eradius, ervel, erforce,
+                             vfrac, s0, espin, eradius, ervel, erforce,
                              rho, drho, e, de, cv, buckling,
 
   .. parsed-literal::
@@ -76,7 +76,7 @@ Syntax
   .. parsed-literal::
 
            EFF and AWPMD package per-atom properties:
-           spin = electron spin
+           espin = electron spin
            eradius = electron radius
            ervel = electron radial velocity
            erforce = electron radial force
@@ -167,6 +167,10 @@ triangular particles and define the corner points of each triangle.
 In addition, the various per-atom quantities listed above for specific
 packages are only accessible by this command.
 
+.. versionchanged:: TBD
+
+  The *espin* property was previously called *spin*.
+
 Output info
 """""""""""
 
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index 853d86785e..bcde47e970 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -631,7 +631,7 @@ of analysis.
    * - edpd
      - atom-ID atom-type edpd_temp edpd_cv x y z
    * - electron
-     - atom-ID atom-type q spin eradius x y z
+     - atom-ID atom-type q espin eradius x y z
    * - ellipsoid
      - atom-ID atom-type ellipsoidflag density x y z
    * - full
@@ -663,7 +663,7 @@ of analysis.
    * - tri
      - atom-ID molecule-ID atom-type triangleflag density x y z
    * - wavepacket
-     - atom-ID atom-type charge spin eradius etag cs_re cs_im x y z
+     - atom-ID atom-type charge espin eradius etag cs_re cs_im x y z
    * - hybrid
      - atom-ID atom-type x y z sub-style1 sub-style2 ...
 
@@ -680,11 +680,12 @@ The per-atom values have these meanings and units, listed alphabetically:
 * cv = heat capacity (need units) for SPH particles
 * density = density of particle (mass/distance\^3 or mass/distance\^2 or mass/distance units, depending on dimensionality of particle)
 * diameter = diameter of spherical atom (distance units)
-* esph = energy (need units) for SPH particles
 * edpd_temp = temperature for eDPD particles (temperature units)
 * edpd_cv = volumetric heat capacity for eDPD particles (energy/temperature/volume units)
 * ellipsoidflag = 1 for ellipsoidal particles, 0 for point particles
 * eradius = electron radius (or fixed-core radius)
+* esph = energy (need units) for SPH particles
+* espin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP)
 * etag = integer ID of electron that each wave packet belongs to
 * kradius = kernel radius for SMD particles (distance units)
 * lineflag = 1 for line segment particles, 0 for point or spherical particles
@@ -695,7 +696,6 @@ The per-atom values have these meanings and units, listed alphabetically:
 * mux,muy,muz = components of dipole moment of atom (dipole units)
 * q = charge on atom (charge units)
 * rho = density (need units) for SPH particles
-* spin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP)
 * sp = magnitude of magnetic spin of atom (Bohr magnetons)
 * spx,spy,spz = components of magnetic spin of atom (unit vector)
 * template-atom = which atom within a template molecule the atom is
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 8b3689c367..106fdf44ea 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -974,6 +974,7 @@ Eshelby
 eskm
 Espanol
 esph
+espin
 estretch
 esu
 esub
diff --git a/src/AWPMD/atom_vec_wavepacket.cpp b/src/AWPMD/atom_vec_wavepacket.cpp
index 59a503571e..b4950e2ef0 100644
--- a/src/AWPMD/atom_vec_wavepacket.cpp
+++ b/src/AWPMD/atom_vec_wavepacket.cpp
@@ -39,18 +39,18 @@ AtomVecWavepacket::AtomVecWavepacket(LAMMPS *lmp) : AtomVec(lmp)
   // order of fields in a string does not matter
   // except: fields_data_atom & fields_data_vel must match data file
 
-  fields_grow = {"q",  "spin",    "eradius", "ervel",      "erforce",
+  fields_grow = {"q",  "espin",    "eradius", "ervel",      "erforce",
                  "cs", "csforce", "vforce",  "ervelforce", "etag"};
-  fields_copy = {"q", "spin", "eradius", "ervel", "cs", "etag"};
+  fields_copy = {"q", "espin", "eradius", "ervel", "cs", "etag"};
   fields_comm = {"eradius"};
   fields_comm_vel = {"eradius", "ervel", "cs"};
   fields_reverse = {"erforce", "ervelforce", "vforce", "csforce"};
-  fields_border = {"q", "spin", "eradius", "etag"};
-  fields_border_vel = {"q", "spin", "eradius", "etag", "ervel", "cs"};
-  fields_exchange = {"q", "spin", "eradius", "ervel", "etag", "cs"};
-  fields_restart = {"q", "spin", "eradius", "ervel", "etag", "cs"};
-  fields_create = {"q", "spin", "eradius", "ervel", "etag", "cs"};
-  fields_data_atom = {"id", "type", "q", "spin", "eradius", "etag", "cs", "x"};
+  fields_border = {"q", "espin", "eradius", "etag"};
+  fields_border_vel = {"q", "espin", "eradius", "etag", "ervel", "cs"};
+  fields_exchange = {"q", "espin", "eradius", "ervel", "etag", "cs"};
+  fields_restart = {"q", "espin", "eradius", "ervel", "etag", "cs"};
+  fields_create = {"q", "espin", "eradius", "ervel", "etag", "cs"};
+  fields_data_atom = {"id", "type", "q", "espin", "eradius", "etag", "cs", "x"};
   fields_data_vel = {"id", "v", "ervel"};
 
   setup_fields();
@@ -107,7 +107,8 @@ void AtomVecWavepacket::data_atom_post(int ilocal)
 
 int AtomVecWavepacket::property_atom(const std::string &name)
 {
-  if (name == "spin") return 0;
+  if (name == "espin") return 0;
+  if (name == "spin") return 0;   // backward compatibility
   if (name == "eradius") return 1;
   if (name == "ervel") return 2;
   if (name == "erforce") return 3;
diff --git a/src/EFF/atom_vec_electron.cpp b/src/EFF/atom_vec_electron.cpp
index 5d600b5037..e456c1916c 100644
--- a/src/EFF/atom_vec_electron.cpp
+++ b/src/EFF/atom_vec_electron.cpp
@@ -53,17 +53,17 @@ AtomVecElectron::AtomVecElectron(LAMMPS *lmp) : AtomVec(lmp)
   // order of fields in a string does not matter
   // except: fields_data_atom & fields_data_vel must match data file
 
-  fields_grow = {"q", "spin", "eradius", "ervel", "erforce"};
-  fields_copy = {"q", "spin", "eradius", "ervel"};
+  fields_grow = {"q", "espin", "eradius", "ervel", "erforce"};
+  fields_copy = {"q", "espin", "eradius", "ervel"};
   fields_comm = {"eradius"};
   fields_comm_vel = {"eradius"};
   fields_reverse = {"erforce"};
-  fields_border = {"q", "spin", "eradius"};
-  fields_border_vel = {"q", "spin", "eradius"};
-  fields_exchange = {"q", "spin", "eradius", "ervel"};
-  fields_restart = {"q", "spin", "eradius", "ervel"};
-  fields_create = {"q", "spin", "eradius", "ervel"};
-  fields_data_atom = {"id", "type", "q", "spin", "eradius", "x"};
+  fields_border = {"q", "espin", "eradius"};
+  fields_border_vel = {"q", "espin", "eradius"};
+  fields_exchange = {"q", "espin", "eradius", "ervel"};
+  fields_restart = {"q", "espin", "eradius", "ervel"};
+  fields_create = {"q", "espin", "eradius", "ervel"};
+  fields_data_atom = {"id", "type", "q", "espin", "eradius", "x"};
   fields_data_vel = {"id", "v", "ervel"};
 
   setup_fields();
@@ -119,7 +119,8 @@ void AtomVecElectron::data_atom_post(int ilocal)
 
 int AtomVecElectron::property_atom(const std::string &name)
 {
-  if (name == "spin") return 0;
+  if (name == "espin") return 0;
+  if (name == "spin") return 0;  // backward compatibility
   if (name == "eradius") return 1;
   if (name == "ervel") return 2;
   if (name == "erforce") return 3;
diff --git a/src/atom.cpp b/src/atom.cpp
index 66552c5508..500dc4ff1d 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -480,7 +480,7 @@ void Atom::peratom_create()
 
   // EFF package
 
-  add_peratom("spin",&spin,INT,0);
+  add_peratom("espin",&spin,INT,0);
   add_peratom("eradius",&eradius,DOUBLE,0);
   add_peratom("ervel",&ervel,DOUBLE,0);
   add_peratom("erforce",&erforce,DOUBLE,0,1);     // set per-thread flag
@@ -2706,7 +2706,8 @@ void *Atom::extract(const char *name)
 
   // EFF and AWPMD packages
 
-  if (strcmp(name,"spin") == 0) return (void *) spin;
+  if (strcmp(name,"espin") == 0) return (void *) spin;
+  if (strcmp(name,"spin") == 0) return (void *) spin;  // backward compatibility
   if (strcmp(name,"eradius") == 0) return (void *) eradius;
   if (strcmp(name,"ervel") == 0) return (void *) ervel;
   if (strcmp(name,"erforce") == 0) return (void *) erforce;
@@ -2830,7 +2831,8 @@ int Atom::extract_datatype(const char *name)
   if (strcmp(name,"s0") == 0) return LAMMPS_DOUBLE;
   if (strcmp(name,"x0") == 0) return LAMMPS_DOUBLE_2D;
 
-  if (strcmp(name,"spin") == 0) return LAMMPS_INT;
+  if (strcmp(name,"espin") == 0) return LAMMPS_INT;
+  if (strcmp(name,"spin") == 0) return LAMMPS_INT;   // backwards compatibility
   if (strcmp(name,"eradius") == 0) return LAMMPS_DOUBLE;
   if (strcmp(name,"ervel") == 0) return LAMMPS_DOUBLE;
   if (strcmp(name,"erforce") == 0) return LAMMPS_DOUBLE;

From 238e6371b2d632c03059cb6d11686af748284234 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Aug 2022 06:12:45 -0400
Subject: [PATCH 382/443] improve error message

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

diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp
index 091ff3cd19..4d55549d99 100644
--- a/src/compute_property_atom.cpp
+++ b/src/compute_property_atom.cpp
@@ -376,7 +376,8 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
     } else {
       index[i] = atom->avec->property_atom(arg[iarg]);
       if (index[i] < 0)
-        error->all(FLERR,"Invalid keyword {} in compute property/atom command",arg[iarg]);
+        error->all(FLERR,"Invalid keyword {} for atom style {} in compute property/atom command ",
+                   atom->get_style(), arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_atom_style;
     }
   }

From a8f0e113ea21cd021ddce80f54925c0ece01353a Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 30 Aug 2022 13:41:25 +0100
Subject: [PATCH 383/443] improved error messages in mesocnt pair styles

---
 src/MESONT/pair_mesocnt.cpp         | 12 +++++-------
 src/MESONT/pair_mesocnt_viscous.cpp |  8 +++-----
 2 files changed, 8 insertions(+), 12 deletions(-)

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 3c8fc1234e..bc97d22396 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -730,7 +730,7 @@ void PairMesoCNT::settings(int narg, char **arg)
     else
       error->all(
           FLERR,
-          "Unknown second argument in pair_style mesocnt command, must be 'chain' or 'segment'");
+          "Unknown second argument {} in pair_style mesocnt command, must be 'chain' or 'segment'", arg[1]);
   } else
     segment_flag = false;
 
@@ -744,7 +744,7 @@ void PairMesoCNT::settings(int narg, char **arg)
     else
       error->all(
           FLERR,
-          "Unknown third argument in pair_style mesocnt command, must be 'id' or 'topology'");
+          "Unknown third argument {} in pair_style mesocnt command, must be 'id' or 'topology'", arg[2]);
   } else
     neigh_flag = false;
 }
@@ -755,7 +755,7 @@ void PairMesoCNT::settings(int narg, char **arg)
 
 void PairMesoCNT::coeff(int narg, char **arg)
 {
-  if (narg < 4) error->all(FLERR, "Incorrect args for pair coefficients");
+  if (narg < 4) utils::missing_cmd_args(FLERR, "pair_coeff", error);
   read_file(arg[2]);
 
   nend_types = narg - 3;
@@ -768,9 +768,7 @@ void PairMesoCNT::coeff(int narg, char **arg)
   // units, eV to energy unit conversion
   ang = force->angstrom;
   ang_inv = 1.0 / ang;
-  if (strcmp(update->unit_style, "lj") == 0)
-    error->all(FLERR, "Pair style mesocnt does not support lj units");
-  else if (strcmp(update->unit_style, "real") == 0)
+  if (strcmp(update->unit_style, "real") == 0)
     eunit = 23.06054966;
   else if (strcmp(update->unit_style, "metal") == 0)
     eunit = 1.0;
@@ -785,7 +783,7 @@ void PairMesoCNT::coeff(int narg, char **arg)
   else if (strcmp(update->unit_style, "nano") == 0)
     eunit = 1.6021765e2;
   else
-    error->all(FLERR, "Pair style mesocnt does not recognize this units style");
+    error->all(FLERR, "Pair style mesocnt does not support {} units", update->unit_style);
   funit = eunit * ang_inv;
 
   // potential variables
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index e26b80acd8..f694429783 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -709,7 +709,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
 void PairMesoCNTViscous::coeff(int narg, char **arg)
 {
-  if (narg < 6) error->all(FLERR, "Incorrect args for pair coefficients");
+  if (narg < 6) utils::missing_cmd_args(FLERR, "pair_coeff", error);
   read_file(arg[2]);
 
   fvisc_max = utils::numeric(FLERR, arg[3], false, lmp);
@@ -727,9 +727,7 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
   // units, eV to energy unit conversion
   ang = force->angstrom;
   ang_inv = 1.0 / ang;
-  if (strcmp(update->unit_style, "lj") == 0)
-    error->all(FLERR, "Pair style mesocnt does not support lj units");
-  else if (strcmp(update->unit_style, "real") == 0)
+  if (strcmp(update->unit_style, "real") == 0)
     eunit = 23.06054966;
   else if (strcmp(update->unit_style, "metal") == 0)
     eunit = 1.0;
@@ -744,7 +742,7 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
   else if (strcmp(update->unit_style, "nano") == 0)
     eunit = 1.6021765e2;
   else
-    error->all(FLERR, "Pair style mesocnt does not recognize this units style");
+    error->all(FLERR, "Pair style mesocnt/viscous does not support {} units", update->unit_style);
   funit = eunit * ang_inv;
 
   // potential variables

From dd964422308c73670da6d5646fac4080804a326e Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 30 Aug 2022 13:43:15 +0100
Subject: [PATCH 384/443] further improved error messages

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

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index 776bbdfc01..6934b64a97 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -213,7 +213,7 @@ void AngleMesoCNT::coeff(int narg, char **arg)
     buckling_one = 0;
   else
     error->all(FLERR,
-               "Unknown first argument for angle coefficients, must be 'buckling' or 'harmonic'");
+               "Unknown first argument {} for angle coefficients, must be 'buckling' or 'harmonic'", arg[1]);
 
   // units, eV to energy unit conversion
 

From 69da75a9d5c410b2564a9e6b2c14c4e661307174 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 30 Aug 2022 14:59:16 +0100
Subject: [PATCH 385/443] more error message improvements

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

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index bc97d22396..8239979b62 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -716,7 +716,8 @@ void PairMesoCNT::allocate()
 
 void PairMesoCNT::settings(int narg, char **arg)
 {
-  if (narg < 1 || narg > 3) error->all(FLERR, "Illegal pair_style command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "pair_coeff", error);
+  else if (narg > 3) error->all(FLERR, "Too many arguments in pair_style mesocnt command");
 
   neigh_cutoff = utils::numeric(FLERR, arg[0], false, lmp);
 

From 67d0931259507cbc9e6f8994c7c436dcdffb3d3b Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 30 Aug 2022 15:02:06 +0100
Subject: [PATCH 386/443] clang-format on all mesocnt styles

---
 src/MESONT/angle_mesocnt.cpp | 10 ++++++----
 src/MESONT/bond_mesocnt.cpp  |  3 ++-
 src/MESONT/pair_mesocnt.cpp  | 14 +++++++++-----
 3 files changed, 17 insertions(+), 10 deletions(-)

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index 6934b64a97..77eb57024e 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -33,9 +33,9 @@
 
 using namespace LAMMPS_NS;
 using MathConst::DEG2RAD;
-using MathConst::RAD2DEG;
-using MathConst::MY_PI;
 using MathConst::MY_2PI;
+using MathConst::MY_PI;
+using MathConst::RAD2DEG;
 
 static constexpr double SMALL = 0.001;
 static constexpr double A_CC = 1.421;
@@ -213,7 +213,8 @@ void AngleMesoCNT::coeff(int narg, char **arg)
     buckling_one = 0;
   else
     error->all(FLERR,
-               "Unknown first argument {} for angle coefficients, must be 'buckling' or 'harmonic'", arg[1]);
+               "Unknown first argument {} for angle coefficients, must be 'buckling' or 'harmonic'",
+               arg[1]);
 
   // units, eV to energy unit conversion
 
@@ -249,7 +250,8 @@ void AngleMesoCNT::coeff(int narg, char **arg)
 
     kh_one = utils::numeric(FLERR, arg[3], false, lmp);
   } else if (strcmp(arg[2], "C") == 0) {
-    if (narg != 6) error->all(FLERR, "Incorrect number of args for 'C' preset in angle coefficients");
+    if (narg != 6)
+      error->all(FLERR, "Incorrect number of args for 'C' preset in angle coefficients");
     int n = utils::inumeric(FLERR, arg[3], false, lmp);
     int m = utils::inumeric(FLERR, arg[4], false, lmp);
     double l = utils::numeric(FLERR, arg[5], false, lmp);
diff --git a/src/MESONT/bond_mesocnt.cpp b/src/MESONT/bond_mesocnt.cpp
index 3046f6eba9..b0b5f67234 100644
--- a/src/MESONT/bond_mesocnt.cpp
+++ b/src/MESONT/bond_mesocnt.cpp
@@ -90,7 +90,8 @@ void BondMesoCNT::coeff(int narg, char **arg)
     k_one = utils::numeric(FLERR, arg[2], false, lmp);
     r0_one = utils::numeric(FLERR, arg[3], false, lmp);
   } else if (strcmp(arg[1], "C") == 0) {
-    if (narg != 5) error->all(FLERR, "Incorrect number of args for 'C' preset in bond coefficients");
+    if (narg != 5)
+      error->all(FLERR, "Incorrect number of args for 'C' preset in bond coefficients");
     int n = utils::inumeric(FLERR, arg[2], false, lmp);
     int m = utils::inumeric(FLERR, arg[3], false, lmp);
     r0_one = utils::numeric(FLERR, arg[4], false, lmp);
diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 8239979b62..f6b4dc5592 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -40,8 +40,8 @@
 
 using namespace LAMMPS_NS;
 using namespace MathExtra;
-using MathConst::MY_PI;
 using MathConst::MY_2PI;
+using MathConst::MY_PI;
 
 #define MAXLINE 1024
 #define SELF_CUTOFF 3
@@ -716,8 +716,10 @@ void PairMesoCNT::allocate()
 
 void PairMesoCNT::settings(int narg, char **arg)
 {
-  if (narg < 1) utils::missing_cmd_args(FLERR, "pair_coeff", error);
-  else if (narg > 3) error->all(FLERR, "Too many arguments in pair_style mesocnt command");
+  if (narg < 1)
+    utils::missing_cmd_args(FLERR, "pair_coeff", error);
+  else if (narg > 3)
+    error->all(FLERR, "Too many arguments in pair_style mesocnt command");
 
   neigh_cutoff = utils::numeric(FLERR, arg[0], false, lmp);
 
@@ -731,7 +733,8 @@ void PairMesoCNT::settings(int narg, char **arg)
     else
       error->all(
           FLERR,
-          "Unknown second argument {} in pair_style mesocnt command, must be 'chain' or 'segment'", arg[1]);
+          "Unknown second argument {} in pair_style mesocnt command, must be 'chain' or 'segment'",
+          arg[1]);
   } else
     segment_flag = false;
 
@@ -745,7 +748,8 @@ void PairMesoCNT::settings(int narg, char **arg)
     else
       error->all(
           FLERR,
-          "Unknown third argument {} in pair_style mesocnt command, must be 'id' or 'topology'", arg[2]);
+          "Unknown third argument {} in pair_style mesocnt command, must be 'id' or 'topology'",
+          arg[2]);
   } else
     neigh_flag = false;
 }

From 8a058ec2a0a6774eda444b10ed51918b613ff083 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 30 Aug 2022 15:14:34 +0100
Subject: [PATCH 387/443] fixed whitespace

---
 doc/src/Packages_details.rst |  4 ++--
 doc/src/angle_mesocnt.rst    |  6 +++---
 doc/src/bond_mesocnt.rst     |  2 +-
 doc/src/pair_mesocnt.rst     | 28 ++++++++++++++--------------
 4 files changed, 20 insertions(+), 20 deletions(-)

diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index 710d484fad..039b9833fe 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -1563,12 +1563,12 @@ segments. Internal interactions within a NT and the van der Waals
 interaction between the tubes are described by a mesoscopic force field
 designed and parameterized based on the results of atomic-level
 molecular dynamics simulations. The description of the force field is
-provided in the papers listed below. 
+provided in the papers listed below.
 
 This package contains two independent implementations of this model:
 :doc:`pair_style mesont/tpm <pair_mesont_tpm>` is the original implemention
 of the model based on a Fortran library in the ``lib/mesont`` folder. The
-second implementation is given by the mesocnt styles (:doc:`bond_style mesocnt <bond_mesocnt>`, 
+second implementation is given by the mesocnt styles (:doc:`bond_style mesocnt <bond_mesocnt>`,
 :doc:`angle_style mesocnt <angle_mesocnt>` and :doc:`pair_style mesocnt <pair_mesocnt>`).
 The mesocnt implemenation has the same features as the original implementation with the
 addition of friction,
diff --git a/doc/src/angle_mesocnt.rst b/doc/src/angle_mesocnt.rst
index a36b7f5af2..380762621f 100644
--- a/doc/src/angle_mesocnt.rst
+++ b/doc/src/angle_mesocnt.rst
@@ -28,12 +28,12 @@ The *mesocnt* angle style uses the potential
 
 .. math::
 
-   E = K_\text{H} \Delta \theta^2 \qquad |\Delta \theta| < \Delta \theta_\text{B} \\ 
+   E = K_\text{H} \Delta \theta^2 \qquad |\Delta \theta| < \Delta \theta_\text{B} \\
    E = K_\text{H} \Delta \theta_\text{B}^2 + K_\text{B} (\Delta \theta - \Delta \theta_\text{B}) \qquad |\Delta \theta| \geq \Delta \theta_\text{B}
 
 where :math:`\Delta \theta = \theta - \pi` is the bending angle of the nanotube, :math:`K_\text{H}` and :math:`K_\text{B}` are prefactors for the harmonic and linear regime respectively and :math:`\Delta \theta_\text{B}` is the buckling angle. Note that the usual 1/2 factor for the harmonic potential is included in :math:`K_\text{H}`.
 
-The style implements parametrisation presets of :math:`K_\text{H}`, :math:`K_\text{B}` and :math:`\Delta \theta_\text{B}` for mesoscopic simulations of 
+The style implements parametrisation presets of :math:`K_\text{H}`, :math:`K_\text{B}` and :math:`\Delta \theta_\text{B}` for mesoscopic simulations of
 carbon nanotubes based on the atomistic simulations of :ref:`(Srivastava) <Srivastava_2>` and buckling considerations of :ref:`(Zhigilei) <Zhigilei1_1>`.
 
 The following coefficients must be defined for each angle type via the
@@ -73,7 +73,7 @@ radian\^2 and :math:`K_\text{B}` is energy per radian.
 
 ----------
 
-In *buckling* mode, this angle style adds the *buckled* property to all atoms in the simulation, which is an integer flag indicating whether the bending angle at a given atom has exceeded :math:`\Delta \theta_\text{B}`. It can be accessed as an atomic variable, e.g. for custom dump commands, as *i_buckled*. 
+In *buckling* mode, this angle style adds the *buckled* property to all atoms in the simulation, which is an integer flag indicating whether the bending angle at a given atom has exceeded :math:`\Delta \theta_\text{B}`. It can be accessed as an atomic variable, e.g. for custom dump commands, as *i_buckled*.
 
 .. note::
 
diff --git a/doc/src/bond_mesocnt.rst b/doc/src/bond_mesocnt.rst
index 2a4ff0a1b1..997985e16e 100644
--- a/doc/src/bond_mesocnt.rst
+++ b/doc/src/bond_mesocnt.rst
@@ -30,7 +30,7 @@ The *mesocnt* bond style is a wrapper for the :doc:`harmonic <bond_harmonic>` st
 
 where :math:`r_0` is the equilibrium bond distance.  Note that the usual 1/2
 factor is included in :math:`K`.
-The style implements parametrisation presets of :math:`K` for mesoscopic simulations of 
+The style implements parametrisation presets of :math:`K` for mesoscopic simulations of
 carbon nanotubes based on the atomistic simulations of :ref:`(Srivastava) <Srivastava_1>`.
 
 Other presets can be readily implemented in the future.
diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst
index 4be5a4ac97..90f4dc319c 100644
--- a/doc/src/pair_mesocnt.rst
+++ b/doc/src/pair_mesocnt.rst
@@ -26,7 +26,7 @@ Examples
 
    pair_style mesocnt 30.0
    pair_coeff * * C_10_10.mesocnt 2
-   
+
    pair_style mesocnt/viscous 60.0 chain topology
    pair_coeff * * C_10_10.mesocnt 0.001 20.0 0.2 2 4
 
@@ -34,14 +34,14 @@ Description
 """""""""""
 
 Style *mesocnt* implements a mesoscopic potential
-for the interaction of carbon nanotubes (CNTs), or other 
+for the interaction of carbon nanotubes (CNTs), or other
 quasi-1D objects such as other kinds of nanotubes or nanowires. In this potential,
 CNTs are modelled as chains of cylindrical segments in which
 each infinitesimal surface element interacts with all other
 CNT surface elements with the Lennard-Jones (LJ) term adopted from
 the :doc:`airebo <pair_airebo>` style. The interaction energy
 is then computed by integrating over the surfaces of all interacting
-CNTs. 
+CNTs.
 
 In LAMMPS, cylindrical segments are represented by bonds. Each
 segment is defined by its two end points ("nodes") which correspond
@@ -50,12 +50,12 @@ and implementation details, the reader is referred to the
 original papers :ref:`(Volkov1) <Volkov1>` and
 :ref:`(Volkov2) <Volkov2>`.
 
-The potential supports two modes, *segment* and *chain*. By default, *chain* mode is enabled. 
+The potential supports two modes, *segment* and *chain*. By default, *chain* mode is enabled.
 In *segment* mode, interactions are pair-wise between all neighboring segments based on a segment-segment approach (keyword *segment* in pair_style command).
-In *chain* mode, interactions are calculated between each segment and infinitely or 
-semi-infinitely long CNTs as described in :ref:`(Volkov1) <Volkov1>`. 
+In *chain* mode, interactions are calculated between each segment and infinitely or
+semi-infinitely long CNTs as described in :ref:`(Volkov1) <Volkov1>`.
 Chains of segments are converted to these (semi-)infinite CNTs bases on an approximate
-chain approach outlined in :ref:`(Volkov2) <Volkov2>`. Hence, interactions are calculated on a 
+chain approach outlined in :ref:`(Volkov2) <Volkov2>`. Hence, interactions are calculated on a
 segment-chain basis (keyword *chain* in the pair_style command).
 Using *chain* mode allows to simplify the computation of the interactions
 significantly and reduces the computational times to the
@@ -64,11 +64,11 @@ where beads interact with the standard :doc:`pair_lj/cut <pair_lj>`
 potential. However, this method is only valid when the curvature of the CNTs in the system is small.
 When CNTs are buckled (see :doc:`angle_mesocnt <angle_mesocnt>`), local curvature can be very high and the pair_style automatically switches to *segment* mode for interactions involving buckled CNTs.
 
-The potential further implements two different neighbor list construction modes. Mode *id* uses atom and mol IDs to construct neighbor lists while *topology* modes uses only the bond topology of the system. While *id* mode requires bonded atoms to have consecutive LAMMPS atom IDs and atoms in different CNTs to have different LAMMPS molecule IDs, *topology* mode has no such requirement. Using *id* mode is faster and is enabled by default. 
+The potential further implements two different neighbor list construction modes. Mode *id* uses atom and mol IDs to construct neighbor lists while *topology* modes uses only the bond topology of the system. While *id* mode requires bonded atoms to have consecutive LAMMPS atom IDs and atoms in different CNTs to have different LAMMPS molecule IDs, *topology* mode has no such requirement. Using *id* mode is faster and is enabled by default.
 
 .. note::
 
-  Neighbor *id* mode requires all CNTs in the system to have distinct LAMMPS molecule IDs and bonded atoms to have consecutive LAMMPS atom IDs. If this is not possible (e.g. in simulations of CNT rings), 
+  Neighbor *id* mode requires all CNTs in the system to have distinct LAMMPS molecule IDs and bonded atoms to have consecutive LAMMPS atom IDs. If this is not possible (e.g. in simulations of CNT rings),
   *topology* mode needs to be enabled in the pair_style command.
 
 In addition to the LJ interactions described above, style *mesocnt/viscous* explicitly models friction between neighboring segments. Friction forces are a function of the relative velocity between a segment and its neighboring approximate chain (even in *segment* mode) and only act along the axes of the interacting segment and chain. In this potential, friction forces are modelled as a shifted logistic function:
@@ -79,17 +79,17 @@ In addition to the LJ interactions described above, style *mesocnt/viscous* expl
 
 ----------
 
-In the pair_style command, the modes described above can be toggeled using the *segment* or *chain* keywords. 
-The neighbor list cutoff defines the cutoff within which atoms are included in the neighbor list for constructing neighboring CNT chains. 
+In the pair_style command, the modes described above can be toggeled using the *segment* or *chain* keywords.
+The neighbor list cutoff defines the cutoff within which atoms are included in the neighbor list for constructing neighboring CNT chains.
 This is different from the potential cutoff, which is directly calculated from parameters specified in the potential file. We recommend using a neighbor list cutoff of at least 3 times the maximum segment length used in the simulation to ensure proper neighbor chain construction.
 
 .. note::
 
-   CNT ends are treated differently by all *mesocnt* styles. Atoms on CNT ends need to be 
+   CNT ends are treated differently by all *mesocnt* styles. Atoms on CNT ends need to be
    assigned different LAMMPS atom types than atoms not on CNT ends.
 
 Style *mesocnt* requires tabulated data provided in a single ASCII
-text file, as well as a list of integers corresponding to all LAMMPS 
+text file, as well as a list of integers corresponding to all LAMMPS
 atom types representing CNT ends:
 
 * filename
@@ -131,7 +131,7 @@ generate potential files for other 1D systems mentioned above.
    are not bundled with LAMMPS.   When compiling LAMMPS from
    source code, the file ``C_10_10.mesocnt`` should be downloaded
    separately from `https://download.lammps.org/potentials/C_10_10.mesocnt <https://download.lammps.org/potentials/C_10_10.mesocnt>`_
-   
+
    The first line of the potential file provides a time stamp and
    general information. The second line lists four integers giving
    the number of data points provided in the subsequent four

From 70a157f3714cefb3809ca5e0a87fab466f2098d4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Aug 2022 11:41:52 -0400
Subject: [PATCH 388/443] add test for EFF package properties

---
 unittest/commands/test_set_property.cpp | 65 ++++++++++++++++++++++++-
 1 file changed, 64 insertions(+), 1 deletion(-)

diff --git a/unittest/commands/test_set_property.cpp b/unittest/commands/test_set_property.cpp
index 87dbaedddd..3675a1b18f 100644
--- a/unittest/commands/test_set_property.cpp
+++ b/unittest/commands/test_set_property.cpp
@@ -117,10 +117,11 @@ TEST_F(SetTest, StylesTypes)
     command("set region left mol 2");
     command("compute 1 all property/atom id type mol");
     END_HIDE_OUTPUT();
+
     auto compute = lmp->modify->get_compute_by_id("1");
+    ASSERT_NE(compute, nullptr);
     compute->compute_peratom();
 
-    ASSERT_NE(compute, nullptr);
     ASSERT_EQ(atom->type[0], 2);
     ASSERT_EQ(atom->type[1], 2);
     ASSERT_EQ(atom->type[2], 1);
@@ -342,6 +343,68 @@ TEST_F(SetTest, SpinPackage)
     TEST_FAILURE(".*ERROR: Invalid random number seed 0 in set spin/atom/random command.*",
                  command("set atom * spin/atom/random 0 1.0"););
 }
+
+TEST_F(SetTest, EffPackage)
+{
+    if (!Info::has_package("EFF")) GTEST_SKIP();
+    atomic_system("electron");
+    ASSERT_EQ(atom->natoms, 8);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set atom 1*2 spin/electron -1");
+    command("set atom 3*4 spin/electron 1");
+    command("set atom 5 spin/electron 0");
+    command("set atom 6 spin/electron 2");
+    command("set atom 7* spin/electron 3");
+    command("set region left radius/electron 0.5");
+    command("set region right radius/electron 1.0");
+    command("compute 1 all property/atom espin eradius");
+    END_HIDE_OUTPUT();
+
+    auto compute = lmp->modify->get_compute_by_id("1");
+    ASSERT_NE(compute, nullptr);
+    compute->compute_peratom();
+
+    EXPECT_EQ(atom->spin[0],-1);
+    EXPECT_EQ(atom->spin[1],-1);
+    EXPECT_EQ(atom->spin[2],1);
+    EXPECT_EQ(atom->spin[3],1);
+    EXPECT_EQ(atom->spin[4],0);
+    EXPECT_EQ(atom->spin[5],2);
+    EXPECT_EQ(atom->spin[6],3);
+    EXPECT_EQ(atom->spin[7],3);
+    EXPECT_EQ(atom->eradius[0],0.5);
+    EXPECT_EQ(atom->eradius[1],1.0);
+    EXPECT_EQ(atom->eradius[2],0.5);
+    EXPECT_EQ(atom->eradius[3],1.0);
+    EXPECT_EQ(atom->eradius[4],0.5);
+    EXPECT_EQ(atom->eradius[5],1.0);
+    EXPECT_EQ(atom->eradius[6],0.5);
+    EXPECT_EQ(atom->eradius[7],1.0);
+
+    EXPECT_EQ(compute->array_atom[0][0],-1);
+    EXPECT_EQ(compute->array_atom[1][0],-1);
+    EXPECT_EQ(compute->array_atom[2][0],1);
+    EXPECT_EQ(compute->array_atom[3][0],1);
+    EXPECT_EQ(compute->array_atom[4][0],0);
+    EXPECT_EQ(compute->array_atom[5][0],2);
+    EXPECT_EQ(compute->array_atom[6][0],3);
+    EXPECT_EQ(compute->array_atom[7][0],3);
+    EXPECT_EQ(compute->array_atom[0][1],0.5);
+    EXPECT_EQ(compute->array_atom[1][1],1.0);
+    EXPECT_EQ(compute->array_atom[2][1],0.5);
+    EXPECT_EQ(compute->array_atom[3][1],1.0);
+    EXPECT_EQ(compute->array_atom[4][1],0.5);
+    EXPECT_EQ(compute->array_atom[5][1],1.0);
+    EXPECT_EQ(compute->array_atom[6][1],0.5);
+    EXPECT_EQ(compute->array_atom[7][1],1.0);
+
+    TEST_FAILURE(".*ERROR on proc 0: Incorrect value for electron spin: 0.5.*",
+                 command("set atom * spin/electron 0.5"););
+    TEST_FAILURE(".*ERROR on proc 0: Incorrect value for electron radius: -0.5.*",
+                 command("set atom * radius/electron 0.5"););
+}
+
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)

From b0b62fe1acd5ec91c5e24742fdd0a20103796a36 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Aug 2022 12:32:22 -0400
Subject: [PATCH 389/443] fix death test

---
 unittest/commands/test_set_property.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/unittest/commands/test_set_property.cpp b/unittest/commands/test_set_property.cpp
index 3675a1b18f..f482463060 100644
--- a/unittest/commands/test_set_property.cpp
+++ b/unittest/commands/test_set_property.cpp
@@ -358,10 +358,10 @@ TEST_F(SetTest, EffPackage)
     command("set atom 7* spin/electron 3");
     command("set region left radius/electron 0.5");
     command("set region right radius/electron 1.0");
-    command("compute 1 all property/atom espin eradius");
+    command("compute 2 all property/atom espin eradius");
     END_HIDE_OUTPUT();
 
-    auto compute = lmp->modify->get_compute_by_id("1");
+    auto compute = lmp->modify->get_compute_by_id("2");
     ASSERT_NE(compute, nullptr);
     compute->compute_peratom();
 
@@ -402,7 +402,7 @@ TEST_F(SetTest, EffPackage)
     TEST_FAILURE(".*ERROR on proc 0: Incorrect value for electron spin: 0.5.*",
                  command("set atom * spin/electron 0.5"););
     TEST_FAILURE(".*ERROR on proc 0: Incorrect value for electron radius: -0.5.*",
-                 command("set atom * radius/electron 0.5"););
+                 command("set atom * radius/electron -0.5"););
 }
 
 } // namespace LAMMPS_NS

From 227d794876733498884128febcbdfc5ca5b91fa2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Aug 2022 12:53:20 -0400
Subject: [PATCH 390/443] update MD5HASH for automatic download of updated
 potential file

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

diff --git a/src/MESONT/potentials.txt b/src/MESONT/potentials.txt
index c762731f52..ee28611576 100644
--- a/src/MESONT/potentials.txt
+++ b/src/MESONT/potentials.txt
@@ -1,4 +1,4 @@
 # list of potential files to be fetched when this package is installed
 # potential file  md5sum
-C_10_10.mesocnt 028de73ec828b7830d762702eda571c1
+C_10_10.mesocnt ae814a798c980169120a2bbf24440b23
 TABTP_10_10.mesont 744a739da49ad5e78492c1fc9fd9f8c1

From 1139cb9345336b838a80301ab05f51c1db03d08c Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Tue, 30 Aug 2022 17:53:35 +0100
Subject: [PATCH 391/443] formatted mesocnt doc files

---
 doc/src/angle_mesocnt.rst |  65 ++++++++++-----
 doc/src/bond_mesocnt.rst  |  26 +++---
 doc/src/pair_mesocnt.rst  | 171 +++++++++++++++++++++++---------------
 3 files changed, 163 insertions(+), 99 deletions(-)

diff --git a/doc/src/angle_mesocnt.rst b/doc/src/angle_mesocnt.rst
index 380762621f..391e362db1 100644
--- a/doc/src/angle_mesocnt.rst
+++ b/doc/src/angle_mesocnt.rst
@@ -28,24 +28,36 @@ The *mesocnt* angle style uses the potential
 
 .. math::
 
-   E = K_\text{H} \Delta \theta^2 \qquad |\Delta \theta| < \Delta \theta_\text{B} \\
-   E = K_\text{H} \Delta \theta_\text{B}^2 + K_\text{B} (\Delta \theta - \Delta \theta_\text{B}) \qquad |\Delta \theta| \geq \Delta \theta_\text{B}
+   E = K_\text{H} \Delta \theta^2, \qquad |\Delta \theta| < \Delta
+   \theta_\text{B} \\
+   E = K_\text{H} \Delta \theta_\text{B}^2 +
+   K_\text{B} (\Delta \theta - \Delta \theta_\text{B}), \qquad |\Delta
+   \theta| \geq \Delta \theta_\text{B}
 
-where :math:`\Delta \theta = \theta - \pi` is the bending angle of the nanotube, :math:`K_\text{H}` and :math:`K_\text{B}` are prefactors for the harmonic and linear regime respectively and :math:`\Delta \theta_\text{B}` is the buckling angle. Note that the usual 1/2 factor for the harmonic potential is included in :math:`K_\text{H}`.
+where :math:`\Delta \theta = \theta - \pi` is the bending angle of the
+nanotube, :math:`K_\text{H}` and :math:`K_\text{B}` are prefactors for
+the harmonic and linear regime respectively and :math:`\Delta
+\theta_\text{B}` is the buckling angle. Note that the usual 1/2 factor
+for the harmonic potential is included in :math:`K_\text{H}`.
 
-The style implements parametrisation presets of :math:`K_\text{H}`, :math:`K_\text{B}` and :math:`\Delta \theta_\text{B}` for mesoscopic simulations of
-carbon nanotubes based on the atomistic simulations of :ref:`(Srivastava) <Srivastava_2>` and buckling considerations of :ref:`(Zhigilei) <Zhigilei1_1>`.
+The style implements parametrisation presets of :math:`K_\text{H}`,
+:math:`K_\text{B}` and :math:`\Delta \theta_\text{B}` for mesoscopic
+simulations of carbon nanotubes based on the atomistic simulations of
+:ref:`(Srivastava) <Srivastava_2>` and buckling considerations of
+:ref:`(Zhigilei) <Zhigilei1_1>`.
 
 The following coefficients must be defined for each angle type via the
-:doc:`angle_coeff <angle_coeff>` command as in the examples above, or in
-the data file or restart files read by the :doc:`read_data <read_data>`
-or :doc:`read_restart <read_restart>` commands:
+:doc:`angle_coeff <angle_coeff>` command as in the examples above, or
+in the data file or restart files read by the :doc:`read_data
+<read_data>` or :doc:`read_restart <read_restart>` commands:
 
 * mode = *buckling* or *harmonic*
 * preset = *C* or *custom*
 * additional parameters depending on preset
 
-If mode *harmonic* is chosen, the potential is simply harmonic and does not switch to the linear term when the buckling angle is reached. In *buckling* mode, the full piecewise potential is used.
+If mode *harmonic* is chosen, the potential is simply harmonic and
+does not switch to the linear term when the buckling angle is
+reached. In *buckling* mode, the full piecewise potential is used.
 
 Preset *C* is for carbon nanotubes, and the additional parameters are:
 
@@ -53,13 +65,15 @@ Preset *C* is for carbon nanotubes, and the additional parameters are:
 * chiral index :math:`m` (unitless)
 * :math:`r_0` (distance)
 
-Here, :math:`r_0` is the equilibrium distance of the bonds included in the angle, see :doc:`bond_style mesocnt <bond_mesocnt>`.
+Here, :math:`r_0` is the equilibrium distance of the bonds included in
+the angle, see :doc:`bond_style mesocnt <bond_mesocnt>`.
 
 In harmonic mode with preset *custom*, the additional paramter is:
 
 * :math:`K_\text{H}` (energy)
 
-Hence, this setting is simply a wrapper for :doc:`bond_style harmonic <bond_harmonic>` with an equilibrium angle of 180 degrees.
+Hence, this setting is simply a wrapper for :doc:`bond_style harmonic
+<bond_harmonic>` with an equilibrium angle of 180 degrees.
 
 In harmonic mode with preset *custom*, the additional paramters are:
 
@@ -67,19 +81,29 @@ In harmonic mode with preset *custom*, the additional paramters are:
 * :math:`K_\text{B}` (energy)
 * :math:`\Delta \theta_\text{B}` (degrees)
 
-:math:`\Delta \theta_\text{B}` is specified in degrees, but LAMMPS converts it to
-radians internally; hence :math:`K_\text{H}` is effectively energy per
-radian\^2 and :math:`K_\text{B}` is energy per radian.
+:math:`\Delta \theta_\text{B}` is specified in degrees, but LAMMPS
+converts it to radians internally; hence :math:`K_\text{H}` is
+effectively energy per radian\^2 and :math:`K_\text{B}` is energy per
+radian.
 
 ----------
 
-In *buckling* mode, this angle style adds the *buckled* property to all atoms in the simulation, which is an integer flag indicating whether the bending angle at a given atom has exceeded :math:`\Delta \theta_\text{B}`. It can be accessed as an atomic variable, e.g. for custom dump commands, as *i_buckled*.
+In *buckling* mode, this angle style adds the *buckled* property to
+all atoms in the simulation, which is an integer flag indicating
+whether the bending angle at a given atom has exceeded :math:`\Delta
+\theta_\text{B}`. It can be accessed as an atomic variable, e.g. for
+custom dump commands, as *i_buckled*.
 
 .. note::
 
-   If the initial state of the simulation contains buckled nanotubes and :doc:`pair_style mesocnt <pair_mesocnt>` is used, the *i_buckled* atomic variable needs to be initialized before the pair_style is defined by doing a *run 0* command straight after the angle_style command. See below for an example.
+   If the initial state of the simulation contains buckled nanotubes
+   and :doc:`pair_style mesocnt <pair_mesocnt>` is used, the
+   *i_buckled* atomic variable needs to be initialized before the
+   pair_style is defined by doing a *run 0* command straight after the
+   angle_style command. See below for an example.
 
-If CNTs are already buckled at the start of the simulation, this script will correctly initialize *i_buckled*:
+If CNTs are already buckled at the start of the simulation, this
+script will correctly initialize *i_buckled*:
 
 .. code-block:: LAMMPS
 
@@ -95,8 +119,8 @@ Restrictions
 """"""""""""
 
 This angle style can only be used if LAMMPS was built with the
-MOLECULE and MESONT packages.  See the :doc:`Build package <Build_package>` doc
-page for more info.
+MOLECULE and MESONT packages.  See the :doc:`Build package
+<Build_package>` doc page for more info.
 
 Related commands
 """"""""""""""""
@@ -112,7 +136,8 @@ none
 
 .. _Srivastava_2:
 
-**(Srivastava)** Zhigilei, Wei, Srivastava, Phys. Rev. B 71, 165417 (2005).
+**(Srivastava)** Zhigilei, Wei, Srivastava, Phys. Rev. B 71, 165417
+(2005).
 
 .. _Zhigilei1_1:
 
diff --git a/doc/src/bond_mesocnt.rst b/doc/src/bond_mesocnt.rst
index 997985e16e..952fc8aac5 100644
--- a/doc/src/bond_mesocnt.rst
+++ b/doc/src/bond_mesocnt.rst
@@ -22,23 +22,25 @@ Examples
 Description
 """""""""""
 
-The *mesocnt* bond style is a wrapper for the :doc:`harmonic <bond_harmonic>` style, and uses the potential
+The *mesocnt* bond style is a wrapper for the :doc:`harmonic
+<bond_harmonic>` style, and uses the potential
 
 .. math::
 
    E = K (r - r_0)^2
 
-where :math:`r_0` is the equilibrium bond distance.  Note that the usual 1/2
-factor is included in :math:`K`.
-The style implements parametrisation presets of :math:`K` for mesoscopic simulations of
-carbon nanotubes based on the atomistic simulations of :ref:`(Srivastava) <Srivastava_1>`.
+where :math:`r_0` is the equilibrium bond distance.  Note that the
+usual 1/2 factor is included in :math:`K`.  The style implements
+parametrisation presets of :math:`K` for mesoscopic simulations of
+carbon nanotubes based on the atomistic simulations of
+:ref:`(Srivastava) <Srivastava_1>`.
 
 Other presets can be readily implemented in the future.
 
 The following coefficients must be defined for each bond type via the
 :doc:`bond_coeff <bond_coeff>` command as in the example above, or in
-the data file or restart files read by the :doc:`read_data <read_data>`
-or :doc:`read_restart <read_restart>` commands:
+the data file or restart files read by the :doc:`read_data
+<read_data>` or :doc:`read_restart <read_restart>` commands:
 
 * preset = *C* or *custom*
 * additional parameters depending on preset
@@ -49,7 +51,8 @@ Preset *C* is for carbon nanotubes, and the additional parameters are:
 * chiral index :math:`m` (unitless)
 * :math:`r_0` (distance)
 
-Preset *custom* is simply a direct wrapper for the :doc:`harmonic <bond_harmonic>` style, and the additional parameters are:
+Preset *custom* is simply a direct wrapper for the :doc:`harmonic
+<bond_harmonic>` style, and the additional parameters are:
 
 * :math:`K` (energy/distance\^2)
 * :math:`r_0` (distance)
@@ -58,8 +61,8 @@ Restrictions
 """"""""""""
 
 This bond style can only be used if LAMMPS was built with the MOLECULE
-and MESONT packages.  See the :doc:`Build package <Build_package>` page for more
-info.
+and MESONT packages.  See the :doc:`Build package <Build_package>`
+page for more info.
 
 Related commands
 """"""""""""""""
@@ -75,4 +78,5 @@ none
 
 .. _Srivastava_1:
 
-**(Srivastava)** Zhigilei, Wei and Srivastava, Phys. Rev. B 71, 165417 (2005).
+**(Srivastava)** Zhigilei, Wei and Srivastava, Phys. Rev. B 71, 165417
+(2005).
diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst
index 90f4dc319c..d45ffcbb72 100644
--- a/doc/src/pair_mesocnt.rst
+++ b/doc/src/pair_mesocnt.rst
@@ -33,60 +33,84 @@ Examples
 Description
 """""""""""
 
-Style *mesocnt* implements a mesoscopic potential
-for the interaction of carbon nanotubes (CNTs), or other
-quasi-1D objects such as other kinds of nanotubes or nanowires. In this potential,
-CNTs are modelled as chains of cylindrical segments in which
-each infinitesimal surface element interacts with all other
-CNT surface elements with the Lennard-Jones (LJ) term adopted from
-the :doc:`airebo <pair_airebo>` style. The interaction energy
-is then computed by integrating over the surfaces of all interacting
-CNTs.
+Style *mesocnt* implements a mesoscopic potential for the interaction
+of carbon nanotubes (CNTs), or other quasi-1D objects such as other
+kinds of nanotubes or nanowires. In this potential, CNTs are modelled
+as chains of cylindrical segments in which each infinitesimal surface
+element interacts with all other CNT surface elements with the
+Lennard-Jones (LJ) term adopted from the :doc:`airebo <pair_airebo>`
+style. The interaction energy is then computed by integrating over the
+surfaces of all interacting CNTs.
 
-In LAMMPS, cylindrical segments are represented by bonds. Each
-segment is defined by its two end points ("nodes") which correspond
-to atoms in LAMMPS. For the exact functional form of the potential
-and implementation details, the reader is referred to the
-original papers :ref:`(Volkov1) <Volkov1>` and
-:ref:`(Volkov2) <Volkov2>`.
+In LAMMPS, cylindrical segments are represented by bonds. Each segment
+is defined by its two end points ("nodes") which correspond to atoms
+in LAMMPS. For the exact functional form of the potential and
+implementation details, the reader is referred to the original papers
+:ref:`(Volkov1) <Volkov1>` and :ref:`(Volkov2) <Volkov2>`.
 
-The potential supports two modes, *segment* and *chain*. By default, *chain* mode is enabled.
-In *segment* mode, interactions are pair-wise between all neighboring segments based on a segment-segment approach (keyword *segment* in pair_style command).
-In *chain* mode, interactions are calculated between each segment and infinitely or
+The potential supports two modes, *segment* and *chain*. By default,
+*chain* mode is enabled.  In *segment* mode, interactions are
+pair-wise between all neighboring segments based on a segment-segment
+approach (keyword *segment* in pair_style command).  In *chain* mode,
+interactions are calculated between each segment and infinitely or
 semi-infinitely long CNTs as described in :ref:`(Volkov1) <Volkov1>`.
-Chains of segments are converted to these (semi-)infinite CNTs bases on an approximate
-chain approach outlined in :ref:`(Volkov2) <Volkov2>`. Hence, interactions are calculated on a
-segment-chain basis (keyword *chain* in the pair_style command).
-Using *chain* mode allows to simplify the computation of the interactions
-significantly and reduces the computational times to the
-same order of magnitude as for regular bead spring models
-where beads interact with the standard :doc:`pair_lj/cut <pair_lj>`
-potential. However, this method is only valid when the curvature of the CNTs in the system is small.
-When CNTs are buckled (see :doc:`angle_mesocnt <angle_mesocnt>`), local curvature can be very high and the pair_style automatically switches to *segment* mode for interactions involving buckled CNTs.
+Chains of segments are converted to these (semi-)infinite CNTs bases
+on an approximate chain approach outlined in :ref:`(Volkov2)
+<Volkov2>`. Hence, interactions are calculated on a segment-chain
+basis (keyword *chain* in the pair_style command).  Using *chain* mode
+allows to simplify the computation of the interactions significantly
+and reduces the computational times to the same order of magnitude as
+for regular bead spring models where beads interact with the standard
+:doc:`pair_lj/cut <pair_lj>` potential. However, this method is only
+valid when the curvature of the CNTs in the system is small.  When
+CNTs are buckled (see :doc:`angle_mesocnt <angle_mesocnt>`), local
+curvature can be very high and the pair_style automatically switches
+to *segment* mode for interactions involving buckled CNTs.
 
-The potential further implements two different neighbor list construction modes. Mode *id* uses atom and mol IDs to construct neighbor lists while *topology* modes uses only the bond topology of the system. While *id* mode requires bonded atoms to have consecutive LAMMPS atom IDs and atoms in different CNTs to have different LAMMPS molecule IDs, *topology* mode has no such requirement. Using *id* mode is faster and is enabled by default.
+The potential further implements two different neighbor list
+construction modes. Mode *id* uses atom and mol IDs to construct
+neighbor lists while *topology* modes uses only the bond topology of
+the system. While *id* mode requires bonded atoms to have consecutive
+LAMMPS atom IDs and atoms in different CNTs to have different LAMMPS
+molecule IDs, *topology* mode has no such requirement. Using *id* mode
+is faster and is enabled by default.
 
 .. note::
 
-  Neighbor *id* mode requires all CNTs in the system to have distinct LAMMPS molecule IDs and bonded atoms to have consecutive LAMMPS atom IDs. If this is not possible (e.g. in simulations of CNT rings),
+  Neighbor *id* mode requires all CNTs in the system to have distinct
+  LAMMPS molecule IDs and bonded atoms to have consecutive LAMMPS atom
+  IDs. If this is not possible (e.g. in simulations of CNT rings),
   *topology* mode needs to be enabled in the pair_style command.
 
-In addition to the LJ interactions described above, style *mesocnt/viscous* explicitly models friction between neighboring segments. Friction forces are a function of the relative velocity between a segment and its neighboring approximate chain (even in *segment* mode) and only act along the axes of the interacting segment and chain. In this potential, friction forces are modelled as a shifted logistic function:
+In addition to the LJ interactions described above, style
+*mesocnt/viscous* explicitly models friction between neighboring
+segments. Friction forces are a function of the relative velocity
+between a segment and its neighboring approximate chain (even in
+*segment* mode) and only act along the axes of the interacting segment
+and chain. In this potential, friction forces are modelled as a
+shifted logistic function:
 
 .. math::
 
-   F^{\text{FRICTION}}(v) = \frac{F^{\text{max}}}{1 + \exp(-k(v-v_0))} - \frac{F^{\text{max}}}{1 + \exp(k v_0)}
+   F^{\text{FRICTION}}(v) = \frac{F^{\text{max}}}{1 +
+   \exp(-k(v-v_0))} - \frac{F^{\text{max}}}{1 + \exp(k v_0)}
 
 ----------
 
-In the pair_style command, the modes described above can be toggeled using the *segment* or *chain* keywords.
-The neighbor list cutoff defines the cutoff within which atoms are included in the neighbor list for constructing neighboring CNT chains.
-This is different from the potential cutoff, which is directly calculated from parameters specified in the potential file. We recommend using a neighbor list cutoff of at least 3 times the maximum segment length used in the simulation to ensure proper neighbor chain construction.
+In the pair_style command, the modes described above can be toggeled
+using the *segment* or *chain* keywords.  The neighbor list cutoff
+defines the cutoff within which atoms are included in the neighbor
+list for constructing neighboring CNT chains.  This is different from
+the potential cutoff, which is directly calculated from parameters
+specified in the potential file. We recommend using a neighbor list
+cutoff of at least 3 times the maximum segment length used in the
+simulation to ensure proper neighbor chain construction.
 
 .. note::
 
-   CNT ends are treated differently by all *mesocnt* styles. Atoms on CNT ends need to be
-   assigned different LAMMPS atom types than atoms not on CNT ends.
+   CNT ends are treated differently by all *mesocnt* styles. Atoms on
+   CNT ends need to be assigned different LAMMPS atom types than atoms
+   not on CNT ends.
 
 Style *mesocnt* requires tabulated data provided in a single ASCII
 text file, as well as a list of integers corresponding to all LAMMPS
@@ -95,13 +119,18 @@ atom types representing CNT ends:
 * filename
 * :math:`N` CNT end atom types
 
-For example, if your LAMMPS simulation of (10, 10) nanotubes has 4 atom types where atom types 1 and 3 are assigned to 'inner' nodes and atom types 2 and 4 are assigned to CNT end nodes, the pair_coeff command would be:
+For example, if your LAMMPS simulation of (10, 10) nanotubes has 4
+atom types where atom types 1 and 3 are assigned to 'inner' nodes and
+atom types 2 and 4 are assigned to CNT end nodes, the pair_coeff
+command would be:
 
 .. code-block:: LAMMPS
 
    pair_coeff * * C_10_10.mesocnt 2 4
 
-Likewise, style *mesocnt/viscous* also requires the same information as style *mesocnt*, with the addition of 3 parameters for the viscous friction forces as listed above:
+Likewise, style *mesocnt/viscous* also requires the same information
+as style *mesocnt*, with the addition of 3 parameters for the viscous
+friction forces as listed above:
 
 * filename
 * :math:`F^{\text{max}}`
@@ -109,7 +138,8 @@ Likewise, style *mesocnt/viscous* also requires the same information as style *m
 * :math:`v_0`
 * :math:`N` CNT end atom types
 
-Using the same example system as with style *mesocnt* with the addition of friction, the pair_coeff command is:
+Using the same example system as with style *mesocnt* with the
+addition of friction, the pair_coeff command is:
 
 .. code-block:: LAMMPS
 
@@ -122,29 +152,30 @@ available code provided on
 
    https://github.com/phankl/cntpot
 
-Using the same approach, it should also be possible to
-generate potential files for other 1D systems mentioned above.
+Using the same approach, it should also be possible to generate
+potential files for other 1D systems mentioned above.
 
 .. note::
 
-   Because of their size, *mesocnt* style potential files
-   are not bundled with LAMMPS.   When compiling LAMMPS from
-   source code, the file ``C_10_10.mesocnt`` should be downloaded
-   separately from `https://download.lammps.org/potentials/C_10_10.mesocnt <https://download.lammps.org/potentials/C_10_10.mesocnt>`_
+   Because of their size, *mesocnt* style potential files are not
+   bundled with LAMMPS.  When compiling LAMMPS from source code, the
+   file ``C_10_10.mesocnt`` should be downloaded separately from
+   `https://download.lammps.org/potentials/C_10_10.mesocnt
+   <https://download.lammps.org/potentials/C_10_10.mesocnt>`_
 
    The first line of the potential file provides a time stamp and
-   general information. The second line lists four integers giving
-   the number of data points provided in the subsequent four
-   data tables. The third line lists four floating point numbers:
-   the CNT radius R, the LJ parameter sigma and two numerical
-   parameters delta1 and delta2. These four parameters are given
-   in Angstroms. This is followed by four data tables each separated
-   by a single empty line. The first two tables have two columns
-   and list the parameters uInfParallel and Gamma respectively.
-   The last two tables have three columns giving data on a quadratic
-   array and list the parameters Phi and uSemiParallel respectively.
-   uInfParallel and uSemiParallel are given in eV/Angstrom, Phi is
-   given in eV and Gamma is unitless.
+   general information. The second line lists four integers giving the
+   number of data points provided in the subsequent four data
+   tables. The third line lists four floating point numbers: the CNT
+   radius R, the LJ parameter sigma and two numerical parameters
+   delta1 and delta2. These four parameters are given in
+   Angstroms. This is followed by four data tables each separated by a
+   single empty line. The first two tables have two columns and list
+   the parameters uInfParallel and Gamma respectively.  The last two
+   tables have three columns giving data on a quadratic array and list
+   the parameters Phi and uSemiParallel respectively.  uInfParallel
+   and uSemiParallel are given in eV/Angstrom, Phi is given in eV and
+   Gamma is unitless.
 
 ----------
 
@@ -153,13 +184,13 @@ Mixing, shift, table, tail correction, restart, rRESPA info
 
 These pair styles does not support mixing.
 
-These pair styles does not support the :doc:`pair_modify <pair_modify>`
-shift, table, and tail options.
+These pair styles does not support the :doc:`pair_modify
+<pair_modify>` shift, table, and tail options.
 
-These pair styles do not write their information to :doc:`binary restart files <restart>`,
-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.
+These pair styles do not write their information to :doc:`binary
+restart files <restart>`, 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.
 
 These pair styles can only be used via the *pair* keyword of the
 :doc:`run_style respa <run_style>` command.  They do not support the
@@ -170,16 +201,20 @@ These pair styles can only be used via the *pair* keyword of the
 Restrictions
 """"""""""""
 
-These styles are part of the MESONT package.  They are only
-enabled if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+These styles are part of the MESONT package.  They are only enabled if
+LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
 
 These pair styles require the :doc:`newton <newton>` setting to be
 "on" for pair interactions.
 
-These pair styles require all 3 :doc:`special_bonds lj <special_bonds>` settings to be non-zero for proper neighbor list construction.
+These pair styles require all 3 :doc:`special_bonds lj
+<special_bonds>` settings to be non-zero for proper neighbor list
+construction.
 
-Pair style *mesocnt/viscous* requires you to use the :doc:`comm_modify vel yes
-<comm_modify>` command so that velocities are stored by ghost atoms.
+Pair style *mesocnt/viscous* requires you to use the :doc:`comm_modify
+vel yes <comm_modify>` command so that velocities are stored by ghost
+atoms.
 
 Related commands
 """"""""""""""""

From 3c52be6a441d2e521fa0aa6189cd772c00ebfc85 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Aug 2022 13:20:59 -0400
Subject: [PATCH 392/443] prevent clang-format from messing up Style macros

---
 src/MESONT/angle_mesocnt.h        | 2 ++
 src/MESONT/bond_mesocnt.h         | 2 ++
 src/MESONT/pair_mesocnt.h         | 2 ++
 src/MESONT/pair_mesocnt_viscous.h | 6 ++++--
 4 files changed, 10 insertions(+), 2 deletions(-)

diff --git a/src/MESONT/angle_mesocnt.h b/src/MESONT/angle_mesocnt.h
index 2388b06e32..06e15c730d 100644
--- a/src/MESONT/angle_mesocnt.h
+++ b/src/MESONT/angle_mesocnt.h
@@ -17,7 +17,9 @@
 ------------------------------------------------------------------------- */
 
 #ifdef ANGLE_CLASS
+// clang-format off
 AngleStyle(mesocnt, AngleMesoCNT);
+// clang-format on
 #else
 
 #ifndef LMP_ANGLE_MESOCNT_H
diff --git a/src/MESONT/bond_mesocnt.h b/src/MESONT/bond_mesocnt.h
index 69bb3aef0e..7a4ae81128 100644
--- a/src/MESONT/bond_mesocnt.h
+++ b/src/MESONT/bond_mesocnt.h
@@ -17,7 +17,9 @@
 ------------------------------------------------------------------------- */
 
 #ifdef BOND_CLASS
+// clang-format off
 BondStyle(mesocnt, BondMesoCNT);
+// clang-format on
 #else
 
 #ifndef LMP_BOND_MESOCNT_H
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index 5b56f70184..941caba34f 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -17,7 +17,9 @@
 ------------------------------------------------------------------------- */
 
 #ifdef PAIR_CLASS
+// clang-format off
 PairStyle(mesocnt, PairMesoCNT);
+// clang-format on
 #else
 
 #ifndef LMP_PAIR_MESOCNT_H
diff --git a/src/MESONT/pair_mesocnt_viscous.h b/src/MESONT/pair_mesocnt_viscous.h
index e6fb88a9d2..84a2391031 100644
--- a/src/MESONT/pair_mesocnt_viscous.h
+++ b/src/MESONT/pair_mesocnt_viscous.h
@@ -15,11 +15,13 @@
    Contributing author: Philipp Kloza (University of Cambridge)
                         pak37@cam.ac.uk
 ------------------------------------------------------------------------- */
-
 #ifdef PAIR_CLASS
-PairStyle(mesocnt / viscous, PairMesoCNTViscous);
+// clang-format off
+PairStyle(mesocnt/viscous, PairMesoCNTViscous);
+// clang-format on
 #else
 
+
 #ifndef LMP_PAIR_MESOCNT_VISCOUS_H
 #define LMP_PAIR_MESOCNT_VISCOUS_H
 

From 4c64a2f2a1b1caab0e482041da316cb74f7c9cd4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Aug 2022 14:27:28 -0400
Subject: [PATCH 393/443] fix out-of-range memory access in sort function

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

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index f6b4dc5592..4da33ccbd1 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -1424,10 +1424,11 @@ void PairMesoCNT::sort(int *list, int size)
     j = i;
     temp1 = list[j - 1];
     temp2 = list[j];
-    while (j > 0 && tag[temp1] > tag[temp2]) {
+    while (tag[temp1] > tag[temp2]) {
       list[j] = temp1;
       list[j - 1] = temp2;
       j--;
+      if (j == 0) break;
       temp1 = list[j - 1];
       temp2 = list[j];
     }

From e6088e73d7e1c164c6a63d14cc9e15a389bd31c6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Aug 2022 14:28:17 -0400
Subject: [PATCH 394/443] make runs more reproducible and apply LAMMPS
 conventions

---
 examples/PACKAGES/mesont/in.film_mesocnt | 9 ++++-----
 1 file changed, 4 insertions(+), 5 deletions(-)

diff --git a/examples/PACKAGES/mesont/in.film_mesocnt b/examples/PACKAGES/mesont/in.film_mesocnt
index ff6c2fb2b2..d05e7f9e48 100644
--- a/examples/PACKAGES/mesont/in.film_mesocnt
+++ b/examples/PACKAGES/mesont/in.film_mesocnt
@@ -23,8 +23,6 @@ pair_coeff        * * C_10_10.mesocnt 1
 
 # output
 
-thermo          100
-
 compute         epair all pe pair
 compute         ebond all pe bond
 compute         eangle all pe angle
@@ -35,12 +33,13 @@ compute         eangle_atom all pe/atom angle
 
 fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes
 
-thermo_style    custom step time cpu temp etotal ke pe c_ebond c_eangle c_epair
-dump            custom all custom 1000 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
+thermo_style    custom step temp etotal ke pe c_ebond c_eangle c_epair
+thermo 10
+#dump            custom all custom 100 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
 
 # simulation setup
 
-velocity        all create 600.0 2022
+velocity        all create 600.0 2022 loop geom
 timestep        0.01
 fix             nvt all nvt temp 300.0 300.0 1
 

From 46fa86a1e0ec2912464aa0eafb5eba8ab3e0debc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Aug 2022 14:33:23 -0400
Subject: [PATCH 395/443] modernize and fix memory leak

---
 src/MESONT/angle_mesocnt.cpp | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index 77eb57024e..d6070e1f8b 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -298,11 +298,13 @@ void AngleMesoCNT::coeff(int narg, char **arg)
   if (count == 0) error->all(FLERR, "Invalid angle type {}", arg[0]);
 }
 
+/* ---------------------------------------------------------------------- */
+
 void AngleMesoCNT::init_style()
 {
-  char *id_fix = utils::strdup("angle_mesocnt_buckled");
-  if (modify->find_fix(id_fix) < 0)
-    modify->add_fix(std::string(id_fix) + " all property/atom i_buckled ghost yes");
+  std::string id_fix = "angle_mesocnt_buckled";
+  if (!modify->get_fix_by_id(id_fix))
+    modify->add_fix(id_fix + " all property/atom i_buckled ghost yes");
 }
 
 /* ---------------------------------------------------------------------- */

From 85965f01cef02c8dee483d1a56e6dadf9e92aa52 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Aug 2022 14:42:54 -0400
Subject: [PATCH 396/443] spelling

---
 doc/src/Packages_details.rst                | 36 +++++++++++----------
 doc/src/angle_mesocnt.rst                   |  6 ++--
 doc/src/bond_mesocnt.rst                    |  2 +-
 doc/src/bond_style.rst                      |  2 +-
 doc/src/pair_mesocnt.rst                    |  2 +-
 doc/utils/sphinx-config/false_positives.txt |  1 +
 6 files changed, 26 insertions(+), 23 deletions(-)

diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index 039b9833fe..85475ef16a 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -1556,9 +1556,9 @@ MESONT package
 
 **Contents:**
 
-MESONT is a LAMMPS package for simulation of nanomechanics of
-nanotubes (NTs). The model is based on a coarse-grained representation
-of NTs as "flexible cylinders" consisting of a variable number of
+MESONT is a LAMMPS package for simulation of nanomechanics of nanotubes
+(NTs). The model is based on a coarse-grained representation of NTs as
+"flexible cylinders" consisting of a variable number of
 segments. Internal interactions within a NT and the van der Waals
 interaction between the tubes are described by a mesoscopic force field
 designed and parameterized based on the results of atomic-level
@@ -1566,26 +1566,28 @@ molecular dynamics simulations. The description of the force field is
 provided in the papers listed below.
 
 This package contains two independent implementations of this model:
-:doc:`pair_style mesont/tpm <pair_mesont_tpm>` is the original implemention
-of the model based on a Fortran library in the ``lib/mesont`` folder. The
-second implementation is given by the mesocnt styles (:doc:`bond_style mesocnt <bond_mesocnt>`,
-:doc:`angle_style mesocnt <angle_mesocnt>` and :doc:`pair_style mesocnt <pair_mesocnt>`).
-The mesocnt implemenation has the same features as the original implementation with the
-addition of friction,
-but is directly implemented in C++, interfaces more cleanly with general LAMMPS
-functionality and is typically faster. It also doesn't require its own atom style
-and can be installed without any external libraries.
+:doc:`pair_style mesont/tpm <pair_mesont_tpm>` is the original
+implementation of the model based on a Fortran library in the
+``lib/mesont`` folder. The second implementation is provided by the
+mesocnt styles (:doc:`bond_style mesocnt <bond_mesocnt>`,
+:doc:`angle_style mesocnt <angle_mesocnt>` and :doc:`pair_style mesocnt
+<pair_mesocnt>`).  The mesocnt implementation has the same features as
+the original implementation with the addition of friction, but is
+directly implemented in C++, interfaces more cleanly with general LAMMPS
+functionality, and is typically faster. It also does not require its own
+atom style and can be installed without any external libraries.
 
 **Download of potential files:**
 
-The potential files for these pair styles are *very* large and thus
-are not included in the regular downloaded packages of LAMMPS or the
-git repositories.  Instead, they will be automatically downloaded
-from a web server when the package is installed for the first time.
+The potential files for these pair styles are *very* large and thus are
+not included in the regular downloaded packages of LAMMPS or the git
+repositories.  Instead, they will be automatically downloaded from a web
+server when the package is installed for the first time.
 
 **Authors of the *mesont* styles:**
 
-Maxim V. Shugaev (University of Virginia), Alexey N. Volkov (University of Alabama), Leonid V. Zhigilei (University of Virginia)
+Maxim V. Shugaev (University of Virginia), Alexey N. Volkov (University
+of Alabama), Leonid V. Zhigilei (University of Virginia)
 
 **Author of the *mesocnt* styles:**
 Philipp Kloza (U Cambridge)
diff --git a/doc/src/angle_mesocnt.rst b/doc/src/angle_mesocnt.rst
index 391e362db1..c960a3a058 100644
--- a/doc/src/angle_mesocnt.rst
+++ b/doc/src/angle_mesocnt.rst
@@ -40,7 +40,7 @@ the harmonic and linear regime respectively and :math:`\Delta
 \theta_\text{B}` is the buckling angle. Note that the usual 1/2 factor
 for the harmonic potential is included in :math:`K_\text{H}`.
 
-The style implements parametrisation presets of :math:`K_\text{H}`,
+The style implements parameterization presets of :math:`K_\text{H}`,
 :math:`K_\text{B}` and :math:`\Delta \theta_\text{B}` for mesoscopic
 simulations of carbon nanotubes based on the atomistic simulations of
 :ref:`(Srivastava) <Srivastava_2>` and buckling considerations of
@@ -68,14 +68,14 @@ Preset *C* is for carbon nanotubes, and the additional parameters are:
 Here, :math:`r_0` is the equilibrium distance of the bonds included in
 the angle, see :doc:`bond_style mesocnt <bond_mesocnt>`.
 
-In harmonic mode with preset *custom*, the additional paramter is:
+In harmonic mode with preset *custom*, the additional parameter is:
 
 * :math:`K_\text{H}` (energy)
 
 Hence, this setting is simply a wrapper for :doc:`bond_style harmonic
 <bond_harmonic>` with an equilibrium angle of 180 degrees.
 
-In harmonic mode with preset *custom*, the additional paramters are:
+In harmonic mode with preset *custom*, the additional parameters are:
 
 * :math:`K_\text{H}` (energy)
 * :math:`K_\text{B}` (energy)
diff --git a/doc/src/bond_mesocnt.rst b/doc/src/bond_mesocnt.rst
index 952fc8aac5..f9a4cd5aba 100644
--- a/doc/src/bond_mesocnt.rst
+++ b/doc/src/bond_mesocnt.rst
@@ -31,7 +31,7 @@ The *mesocnt* bond style is a wrapper for the :doc:`harmonic
 
 where :math:`r_0` is the equilibrium bond distance.  Note that the
 usual 1/2 factor is included in :math:`K`.  The style implements
-parametrisation presets of :math:`K` for mesoscopic simulations of
+parameterization presets of :math:`K` for mesoscopic simulations of
 carbon nanotubes based on the atomistic simulations of
 :ref:`(Srivastava) <Srivastava_1>`.
 
diff --git a/doc/src/bond_style.rst b/doc/src/bond_style.rst
index 896d99ed1d..9197e6c4eb 100644
--- a/doc/src/bond_style.rst
+++ b/doc/src/bond_style.rst
@@ -95,7 +95,7 @@ accelerated styles exist.
 * :doc:`harmonic <bond_harmonic>` - harmonic bond
 * :doc:`harmonic/shift <bond_harmonic_shift>` - shifted harmonic bond
 * :doc:`harmonic/shift/cut <bond_harmonic_shift_cut>` - shifted harmonic bond with a cutoff
-* :doc:`mesocnt <bond_mesocnt>` - Harmonic bond wrapper with parametrisation presets for nanotubes
+* :doc:`mesocnt <bond_mesocnt>` - Harmonic bond wrapper with parameterization presets for nanotubes
 * :doc:`mm3 <bond_mm3>` - MM3 anharmonic bond
 * :doc:`morse <bond_morse>` - Morse bond
 * :doc:`nonlinear <bond_nonlinear>` - nonlinear bond
diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst
index d45ffcbb72..cb3a61e94c 100644
--- a/doc/src/pair_mesocnt.rst
+++ b/doc/src/pair_mesocnt.rst
@@ -97,7 +97,7 @@ shifted logistic function:
 
 ----------
 
-In the pair_style command, the modes described above can be toggeled
+In the pair_style command, the modes described above can be toggled
 using the *segment* or *chain* keywords.  The neighbor list cutoff
 defines the cutoff within which atoms are included in the neighbor
 list for constructing neighboring CNT chains.  This is different from
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 8b3689c367..416f47654d 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -2249,6 +2249,7 @@ nanoparticles
 nanotube
 Nanotube
 nanotubes
+nanowires
 Narulkar
 nasa
 nasr

From d369c4eb157464642fb86b80ae4dd9de67368bb7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Aug 2022 15:00:24 -0400
Subject: [PATCH 397/443] fix bug from incorrect use of constexpr

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

diff --git a/unittest/commands/test_set_property.cpp b/unittest/commands/test_set_property.cpp
index f482463060..f5e290c671 100644
--- a/unittest/commands/test_set_property.cpp
+++ b/unittest/commands/test_set_property.cpp
@@ -316,7 +316,7 @@ TEST_F(SetTest, SpinPackage)
     constexpr double vx   = 0.1;
     constexpr double vy   = 0.5;
     constexpr double vz   = -0.1;
-    constexpr double norm = 1.0 / sqrt(vx * vx + vy * vy + vz * vz);
+    const double norm = 1.0 / sqrt(vx * vx + vy * vy + vz * vz);
     ASSERT_EQ(atom->sp[0][0], vx * norm);
     ASSERT_EQ(atom->sp[0][1], vy * norm);
     ASSERT_EQ(atom->sp[0][2], vz * norm);

From fe47680491f999592dcb47da5392b8f448ee5f35 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Aug 2022 15:07:53 -0400
Subject: [PATCH 398/443] revise workflow triggers

---
 .github/workflows/compile-msvc.yml   | 6 ++++--
 .github/workflows/unittest-macos.yml | 6 ++++--
 2 files changed, 8 insertions(+), 4 deletions(-)

diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml
index 216f465568..3ec5fc4cb0 100644
--- a/.github/workflows/compile-msvc.yml
+++ b/.github/workflows/compile-msvc.yml
@@ -3,9 +3,11 @@ name: "Native Windows Compilation and Unit Tests"
 
 on:
   push:
-    branches: [ develop ]
+    branches:
+      - develop
   pull_request:
-    branches: [ $default-branch ]
+    branches:
+      - develop
 
   workflow_dispatch:
 
diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml
index aba0570f2b..2d29eac83e 100644
--- a/.github/workflows/unittest-macos.yml
+++ b/.github/workflows/unittest-macos.yml
@@ -3,9 +3,11 @@ name: "Unittest for MacOS"
 
 on:
   push:
-    branches: [ develop ]
+    branches:
+      - develop
   pull_request:
-    branches: [ $default-branch ]
+    branches:
+      - develop
 
   workflow_dispatch:
 

From 30191462f5948445ae3e4ae2504cb62072093fef Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 31 Aug 2022 12:33:22 +0100
Subject: [PATCH 399/443] added change and add dates to doc

---
 doc/src/angle_mesocnt.rst | 2 ++
 doc/src/bond_mesocnt.rst  | 2 ++
 doc/src/pair_mesocnt.rst  | 4 ++++
 3 files changed, 8 insertions(+)

diff --git a/doc/src/angle_mesocnt.rst b/doc/src/angle_mesocnt.rst
index c960a3a058..94383929f8 100644
--- a/doc/src/angle_mesocnt.rst
+++ b/doc/src/angle_mesocnt.rst
@@ -24,6 +24,8 @@ Examples
 Description
 """""""""""
 
+.. versionadded:: TBD
+
 The *mesocnt* angle style uses the potential
 
 .. math::
diff --git a/doc/src/bond_mesocnt.rst b/doc/src/bond_mesocnt.rst
index f9a4cd5aba..4631519440 100644
--- a/doc/src/bond_mesocnt.rst
+++ b/doc/src/bond_mesocnt.rst
@@ -22,6 +22,8 @@ Examples
 Description
 """""""""""
 
+.. versionadded:: TBD
+
 The *mesocnt* bond style is a wrapper for the :doc:`harmonic
 <bond_harmonic>` style, and uses the potential
 
diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst
index cb3a61e94c..040f8284ab 100644
--- a/doc/src/pair_mesocnt.rst
+++ b/doc/src/pair_mesocnt.rst
@@ -48,6 +48,8 @@ in LAMMPS. For the exact functional form of the potential and
 implementation details, the reader is referred to the original papers
 :ref:`(Volkov1) <Volkov1>` and :ref:`(Volkov2) <Volkov2>`.
 
+.. versionchanged:: TBD
+
 The potential supports two modes, *segment* and *chain*. By default,
 *chain* mode is enabled.  In *segment* mode, interactions are
 pair-wise between all neighboring segments based on a segment-segment
@@ -82,6 +84,8 @@ is faster and is enabled by default.
   IDs. If this is not possible (e.g. in simulations of CNT rings),
   *topology* mode needs to be enabled in the pair_style command.
 
+.. versionadded:: TBD 
+
 In addition to the LJ interactions described above, style
 *mesocnt/viscous* explicitly models friction between neighboring
 segments. Friction forces are a function of the relative velocity

From 4e1a346f5a9a7f5d40166095d38b41393b012c95 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 31 Aug 2022 12:34:35 +0100
Subject: [PATCH 400/443] changed SWITCH parameter in pair_mesocnt for better
 energy conservation

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

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 4da33ccbd1..d19bef930e 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -46,7 +46,7 @@ using MathConst::MY_PI;
 #define MAXLINE 1024
 #define SELF_CUTOFF 3
 #define SMALL 1.0e-6
-#define SWITCH 1.0e-6
+#define SWITCH 1.0e-4
 #define RHOMIN 10.0
 
 #define QUAD_FINF 129

From 2bded3da5e166e543d245ff998e94ee4e35367db Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 31 Aug 2022 12:42:47 +0100
Subject: [PATCH 401/443] repeatable example

---
 examples/PACKAGES/mesont/in.film_mesocnt      |   2 +-
 .../mesont/log.29Aug2022.film_mesocnt.g++.1   | 118 ----------------
 .../mesont/log.29Aug2022.film_mesocnt.g++.4   | 118 ----------------
 .../mesont/log.31Aug2022.film_mesocnt.g++.1   | 126 ++++++++++++++++++
 .../mesont/log.31Aug2022.film_mesocnt.g++.4   | 126 ++++++++++++++++++
 5 files changed, 253 insertions(+), 237 deletions(-)
 delete mode 100644 examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.1
 delete mode 100644 examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.4
 create mode 100644 examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.1
 create mode 100644 examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.4

diff --git a/examples/PACKAGES/mesont/in.film_mesocnt b/examples/PACKAGES/mesont/in.film_mesocnt
index d05e7f9e48..ae8ee68eed 100644
--- a/examples/PACKAGES/mesont/in.film_mesocnt
+++ b/examples/PACKAGES/mesont/in.film_mesocnt
@@ -18,7 +18,7 @@ bond_coeff        1 C 10 10 10
 angle_style       mesocnt
 angle_coeff       1 buckling C 10 10 10
 
-pair_style        mesocnt 30 chain
+pair_style        mesocnt 40 chain
 pair_coeff        * * C_10_10.mesocnt 1
 
 # output
diff --git a/examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.1 b/examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.1
deleted file mode 100644
index d8269ecb28..0000000000
--- a/examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.1
+++ /dev/null
@@ -1,118 +0,0 @@
-LAMMPS (3 Aug 2022)
-# initialisation
-
-units             metal
-dimension         3
-boundary          p p s
-atom_style        full
-special_bonds     lj 1 1 1
-neigh_modify      every 5 delay 0 check yes
-newton            on
-
-read_data         data.film_mesocnt
-Reading data file ...
-  orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  79596 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  79200 bonds
-  reading angles ...
-  78804 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    1        1        1       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     2 = max # of 1-3 neighbors
-     4 = max # of 1-4 neighbors
-     6 = max # of special neighbors
-  special bonds CPU = 0.012 seconds
-  read_data CPU = 0.158 seconds
-
-# force field
-
-bond_style        mesocnt
-bond_coeff        1 C 10 10 10
-
-angle_style       mesocnt
-angle_coeff       1 buckling C 10 10 10
-
-pair_style        mesocnt 30 chain
-pair_coeff        * * C_10_10.mesocnt 1
-Reading mesocnt potential file C_10_10.mesocnt with DATE: 2022-07-12
-
-# output
-
-thermo          100
-
-compute         epair all pe pair
-compute         ebond all pe bond
-compute         eangle all pe angle
-
-compute         epair_atom all pe/atom pair
-compute         ebond_atom all pe/atom bond
-compute         eangle_atom all pe/atom angle
-
-fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes
-
-thermo_style    custom step time cpu temp etotal ke pe c_ebond c_eangle c_epair
-dump            custom all custom 1000 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
-
-# simulation setup
-
-velocity        all create 600.0 2022
-timestep        0.01
-fix             nvt all nvt temp 300.0 300.0 1
-
-run             100
-Neighbor list info ...
-  update: every = 5 steps, delay = 0 steps, check = yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 32
-  ghost atom cutoff = 32
-  binsize = 16, bins = 313 313 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair mesocnt, perpetual
-      attributes: full, newton on
-      pair build: full/bin
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 58.03 | 58.03 | 58.03 Mbytes
-   Step          Time           CPU            Temp          TotEng         KinEng         PotEng        c_ebond        c_eangle       c_epair    
-         0   0              0              600            1355.9473      6173.0767     -4817.1294      28.668731      21.29199      -4867.0901    
-       100   1              3.0380832      322.67058      1292.7084      3319.7837     -2027.0754      1107.8055      2092.5049     -5227.3858    
-Loop time of 3.03811 on 1 procs for 100 steps with 79596 atoms
-
-Performance: 28.439 ns/day, 0.844 hours/ns, 32.915 timesteps/s
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.5683     | 2.5683     | 2.5683     |   0.0 | 84.53
-Bond    | 0.2957     | 0.2957     | 0.2957     |   0.0 |  9.73
-Neigh   | 0.057597   | 0.057597   | 0.057597   |   0.0 |  1.90
-Comm    | 0.0020917  | 0.0020917  | 0.0020917  |   0.0 |  0.07
-Output  | 0.00011104 | 0.00011104 | 0.00011104 |   0.0 |  0.00
-Modify  | 0.10993    | 0.10993    | 0.10993    |   0.0 |  3.62
-Other   |            | 0.004415   |            |       |  0.15
-
-Nlocal:          79596 ave       79596 max       79596 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:           1935 ave        1935 max        1935 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:       659576 ave      659576 max      659576 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 659576
-Ave neighs/atom = 8.2865471
-Ave special neighs/atom = 5.9402985
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:04
diff --git a/examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.4 b/examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.4
deleted file mode 100644
index beaeb886c1..0000000000
--- a/examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.4
+++ /dev/null
@@ -1,118 +0,0 @@
-LAMMPS (3 Aug 2022)
-# initialisation
-
-units             metal
-dimension         3
-boundary          p p s
-atom_style        full
-special_bonds     lj 1 1 1
-neigh_modify      every 5 delay 0 check yes
-newton            on
-
-read_data         data.film_mesocnt
-Reading data file ...
-  orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
-  2 by 2 by 1 MPI processor grid
-  reading atoms ...
-  79596 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  79200 bonds
-  reading angles ...
-  78804 angles
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    1        1        1       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     2 = max # of 1-3 neighbors
-     4 = max # of 1-4 neighbors
-     6 = max # of special neighbors
-  special bonds CPU = 0.005 seconds
-  read_data CPU = 0.154 seconds
-
-# force field
-
-bond_style        mesocnt
-bond_coeff        1 C 10 10 10
-
-angle_style       mesocnt
-angle_coeff       1 buckling C 10 10 10
-
-pair_style        mesocnt 30 chain
-pair_coeff        * * C_10_10.mesocnt 1
-Reading mesocnt potential file C_10_10.mesocnt with DATE: 2022-07-12
-
-# output
-
-thermo          100
-
-compute         epair all pe pair
-compute         ebond all pe bond
-compute         eangle all pe angle
-
-compute         epair_atom all pe/atom pair
-compute         ebond_atom all pe/atom bond
-compute         eangle_atom all pe/atom angle
-
-fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes
-
-thermo_style    custom step time cpu temp etotal ke pe c_ebond c_eangle c_epair
-dump            custom all custom 1000 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
-
-# simulation setup
-
-velocity        all create 600.0 2022
-timestep        0.01
-fix             nvt all nvt temp 300.0 300.0 1
-
-run             100
-Neighbor list info ...
-  update: every = 5 steps, delay = 0 steps, check = yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 32
-  ghost atom cutoff = 32
-  binsize = 16, bins = 313 313 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair mesocnt, perpetual
-      attributes: full, newton on
-      pair build: full/bin
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 21.56 | 21.57 | 21.6 Mbytes
-   Step          Time           CPU            Temp          TotEng         KinEng         PotEng        c_ebond        c_eangle       c_epair    
-         0   0              0              600            1355.9473      6173.0767     -4817.1294      28.668731      21.29199      -4867.0901    
-       100   1              0.92993546     322.71889      1293.8436      3320.2808     -2026.4371      1107.7962      2093.0006     -5227.234     
-Loop time of 0.929957 on 4 procs for 100 steps with 79596 atoms
-
-Performance: 92.908 ns/day, 0.258 hours/ns, 107.532 timesteps/s
-98.0% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.58144    | 0.67551    | 0.78613    |   9.0 | 72.64
-Bond    | 0.072245   | 0.077166   | 0.085344   |   1.8 |  8.30
-Neigh   | 0.016299   | 0.016303   | 0.016308   |   0.0 |  1.75
-Comm    | 0.011498   | 0.13156    | 0.23472    |  22.2 | 14.15
-Output  | 6.3584e-05 | 6.9594e-05 | 8.0167e-05 |   0.0 |  0.01
-Modify  | 0.020663   | 0.026031   | 0.028517   |   1.9 |  2.80
-Other   |            | 0.003318   |            |       |  0.36
-
-Nlocal:          19899 ave       21952 max       18667 min
-Histogram: 1 1 0 1 0 0 0 0 0 1
-Nghost:        1000.75 ave        1070 max         947 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-Neighs:              0 ave           0 max           0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:       164894 ave      187180 max      151353 min
-Histogram: 1 0 2 0 0 0 0 0 0 1
-
-Total # of neighbors = 659576
-Ave neighs/atom = 8.2865471
-Ave special neighs/atom = 5.9402985
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:02
diff --git a/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.1 b/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.1
new file mode 100644
index 0000000000..2ec221f98c
--- /dev/null
+++ b/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.1
@@ -0,0 +1,126 @@
+LAMMPS (3 Aug 2022)
+# initialisation
+
+units             metal
+dimension         3
+boundary          p p s
+atom_style        full
+special_bonds     lj 1 1 1
+neigh_modify      every 5 delay 0 check yes
+newton            on
+
+read_data         data.film_mesocnt
+Reading data file ...
+  orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  79596 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  79200 bonds
+  reading angles ...
+  78804 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    1        1        1       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     2 = max # of 1-3 neighbors
+     4 = max # of 1-4 neighbors
+     6 = max # of special neighbors
+  special bonds CPU = 0.012 seconds
+  read_data CPU = 0.160 seconds
+
+# force field
+
+bond_style        mesocnt
+bond_coeff        1 C 10 10 10
+
+angle_style       mesocnt
+angle_coeff       1 buckling C 10 10 10
+
+pair_style        mesocnt 40 chain
+pair_coeff        * * C_10_10.mesocnt 1
+Reading mesocnt potential file C_10_10.mesocnt with DATE: 2022-07-12
+
+# output
+
+compute         epair all pe pair
+compute         ebond all pe bond
+compute         eangle all pe angle
+
+compute         epair_atom all pe/atom pair
+compute         ebond_atom all pe/atom bond
+compute         eangle_atom all pe/atom angle
+
+fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes
+
+thermo_style    custom step temp etotal ke pe c_ebond c_eangle c_epair
+thermo 10
+#dump            custom all custom 100 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
+
+# simulation setup
+
+velocity        all create 600.0 2022 loop geom
+timestep        0.01
+fix             nvt all nvt temp 300.0 300.0 1
+
+run             100
+Neighbor list info ...
+  update: every = 5 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 42
+  ghost atom cutoff = 42
+  binsize = 21, bins = 239 239 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mesocnt, perpetual
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 49.89 | 49.89 | 49.89 Mbytes
+   Step          Temp          TotEng         KinEng         PotEng        c_ebond        c_eangle       c_epair    
+         0   600            1355.8735      6173.0767     -4817.2032      28.668731      21.29199      -4867.1639    
+        10   389.92732      1373.1839      4011.7521     -2638.5683      848.77485      1387.6166     -4874.9597    
+        20   311.7468       1388.0161      3207.3949     -1819.3788      1211.534       1868.6817     -4899.5945    
+        30   291.75586      1385.2114      3001.7189     -1616.5075      1184.1423      2133.2088     -4933.8586    
+        40   320.42607      1364.2644      3296.6912     -1932.4267      951.62534      2088.33       -4972.382     
+        50   341.37701      1346.0547      3512.2441     -2166.1894      956.59158      1891.9196     -5014.7005    
+        60   333.15461      1337.5518      3427.6483     -2090.0965      1137.7331      1825.9946     -5053.8242    
+        70   324.47061      1328.7153      3338.3033     -2009.588       1133.3639      1953.8288     -5096.7807    
+        80   324.39487      1315.4948      3337.5241     -2022.0293      979.16213      2141.4697     -5142.6611    
+        90   323.39973      1302.3471      3327.2856     -2024.9385      972.70286      2185.7686     -5183.41      
+       100   322.73067      1289.0538      3320.402      -2031.3482      1100.1024      2088.3804     -5219.831     
+Loop time of 4.1637 on 1 procs for 100 steps with 79596 atoms
+
+Performance: 20.751 ns/day, 1.157 hours/ns, 24.017 timesteps/s
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.705      | 3.705      | 3.705      |   0.0 | 88.98
+Bond    | 0.29317    | 0.29317    | 0.29317    |   0.0 |  7.04
+Neigh   | 0.078491   | 0.078491   | 0.078491   |   0.0 |  1.89
+Comm    | 0.0019462  | 0.0019462  | 0.0019462  |   0.0 |  0.05
+Output  | 0.00099817 | 0.00099817 | 0.00099817 |   0.0 |  0.02
+Modify  | 0.079874   | 0.079874   | 0.079874   |   0.0 |  1.92
+Other   |            | 0.004224   |            |       |  0.10
+
+Nlocal:          79596 ave       79596 max       79596 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           2567 ave        2567 max        2567 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:   1.1337e+06 ave  1.1337e+06 max  1.1337e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1133696
+Ave neighs/atom = 14.243128
+Ave special neighs/atom = 5.9402985
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:05
diff --git a/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.4 b/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.4
new file mode 100644
index 0000000000..7158f62819
--- /dev/null
+++ b/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.4
@@ -0,0 +1,126 @@
+LAMMPS (3 Aug 2022)
+# initialisation
+
+units             metal
+dimension         3
+boundary          p p s
+atom_style        full
+special_bonds     lj 1 1 1
+neigh_modify      every 5 delay 0 check yes
+newton            on
+
+read_data         data.film_mesocnt
+Reading data file ...
+  orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  79596 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  79200 bonds
+  reading angles ...
+  78804 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    1        1        1       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     2 = max # of 1-3 neighbors
+     4 = max # of 1-4 neighbors
+     6 = max # of special neighbors
+  special bonds CPU = 0.005 seconds
+  read_data CPU = 0.156 seconds
+
+# force field
+
+bond_style        mesocnt
+bond_coeff        1 C 10 10 10
+
+angle_style       mesocnt
+angle_coeff       1 buckling C 10 10 10
+
+pair_style        mesocnt 40 chain
+pair_coeff        * * C_10_10.mesocnt 1
+Reading mesocnt potential file C_10_10.mesocnt with DATE: 2022-07-12
+
+# output
+
+compute         epair all pe pair
+compute         ebond all pe bond
+compute         eangle all pe angle
+
+compute         epair_atom all pe/atom pair
+compute         ebond_atom all pe/atom bond
+compute         eangle_atom all pe/atom angle
+
+fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes
+
+thermo_style    custom step temp etotal ke pe c_ebond c_eangle c_epair
+thermo 10
+#dump            custom all custom 100 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
+
+# simulation setup
+
+velocity        all create 600.0 2022 loop geom
+timestep        0.01
+fix             nvt all nvt temp 300.0 300.0 1
+
+run             100
+Neighbor list info ...
+  update: every = 5 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 42
+  ghost atom cutoff = 42
+  binsize = 21, bins = 239 239 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mesocnt, perpetual
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 16.47 | 16.58 | 16.89 Mbytes
+   Step          Temp          TotEng         KinEng         PotEng        c_ebond        c_eangle       c_epair    
+         0   600            1355.8735      6173.0767     -4817.2032      28.668731      21.29199      -4867.1639    
+        10   389.92732      1373.1839      4011.7521     -2638.5683      848.77485      1387.6166     -4874.9597    
+        20   311.7468       1388.0161      3207.3949     -1819.3788      1211.534       1868.6817     -4899.5945    
+        30   291.75586      1385.2114      3001.7189     -1616.5075      1184.1423      2133.2088     -4933.8586    
+        40   320.42607      1364.2644      3296.6912     -1932.4267      951.62534      2088.33       -4972.382     
+        50   341.37701      1346.0547      3512.2441     -2166.1894      956.59158      1891.9196     -5014.7005    
+        60   333.15461      1337.5518      3427.6483     -2090.0965      1137.7331      1825.9946     -5053.8242    
+        70   324.47061      1328.7153      3338.3033     -2009.588       1133.3639      1953.8288     -5096.7807    
+        80   324.39487      1315.4948      3337.5241     -2022.0293      979.16213      2141.4697     -5142.6611    
+        90   323.39973      1302.3471      3327.2856     -2024.9385      972.70286      2185.7686     -5183.41      
+       100   322.73067      1289.0538      3320.402      -2031.3482      1100.1024      2088.3804     -5219.831     
+Loop time of 1.25052 on 4 procs for 100 steps with 79596 atoms
+
+Performance: 69.091 ns/day, 0.347 hours/ns, 79.967 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.87036    | 0.97558    | 1.1135     |   9.0 | 78.01
+Bond    | 0.071751   | 0.076357   | 0.084244   |   1.7 |  6.11
+Neigh   | 0.023232   | 0.023239   | 0.023244   |   0.0 |  1.86
+Comm    | 0.0046002  | 0.15227    | 0.26319    |  24.1 | 12.18
+Output  | 0.00032696 | 0.00037811 | 0.00045537 |   0.0 |  0.03
+Modify  | 0.019263   | 0.020646   | 0.023155   |   1.1 |  1.65
+Other   |            | 0.00204    |            |       |  0.16
+
+Nlocal:          19899 ave       21951 max       18670 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+Nghost:         1323.5 ave        1412 max        1255 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:       283424 ave      325466 max      258171 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+
+Total # of neighbors = 1133696
+Ave neighs/atom = 14.243128
+Ave special neighs/atom = 5.9402985
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:02

From a85fbd83f46eb1024ae1b012e0bae745ee9565d7 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 31 Aug 2022 15:11:01 +0100
Subject: [PATCH 402/443] mentioned interpolation range dependence of potential
 on delta1/2 values in doc

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

diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst
index 040f8284ab..6f463bfeea 100644
--- a/doc/src/pair_mesocnt.rst
+++ b/doc/src/pair_mesocnt.rst
@@ -181,6 +181,10 @@ potential files for other 1D systems mentioned above.
    and uSemiParallel are given in eV/Angstrom, Phi is given in eV and
    Gamma is unitless.
 
+   If a simulation produces many warnings about segment-chain
+   interactions falling outside the interpolation range, we recommend
+   generating a potential file with lower values of delta1 and delta2.
+
 ----------
 
 Mixing, shift, table, tail correction, restart, rRESPA info

From a28850793406071ad7923c1aa742bf39cc0415a7 Mon Sep 17 00:00:00 2001
From: phankl <philipp.kloza@gmail.com>
Date: Wed, 31 Aug 2022 15:37:30 +0100
Subject: [PATCH 403/443] corrected friction description

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

diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst
index 6f463bfeea..e238e794b4 100644
--- a/doc/src/pair_mesocnt.rst
+++ b/doc/src/pair_mesocnt.rst
@@ -91,12 +91,12 @@ In addition to the LJ interactions described above, style
 segments. Friction forces are a function of the relative velocity
 between a segment and its neighboring approximate chain (even in
 *segment* mode) and only act along the axes of the interacting segment
-and chain. In this potential, friction forces are modelled as a
-shifted logistic function:
+and chain. In this potential, friction forces acting per unit length
+of a nanotube segent are modelled as a shifted logistic function:
 
 .. math::
 
-   F^{\text{FRICTION}}(v) = \frac{F^{\text{max}}}{1 +
+   F^{\text{FRICTION}}(v) / L = \frac{F^{\text{max}}}{1 +
    \exp(-k(v-v_0))} - \frac{F^{\text{max}}}{1 + \exp(k v_0)}
 
 ----------

From 0cc6ad83188a25914f01464d2e814c412d9e559a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 31 Aug 2022 11:25:35 -0400
Subject: [PATCH 404/443] cosmetic. silence compiler warnings. remove dead
 code.

---
 doc/src/pair_mesocnt.rst            |  2 +-
 src/MESONT/angle_mesocnt.cpp        |  2 +-
 src/MESONT/pair_mesocnt.cpp         |  2 --
 src/MESONT/pair_mesocnt_viscous.cpp | 12 ++----------
 4 files changed, 4 insertions(+), 14 deletions(-)

diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst
index e238e794b4..e150c66721 100644
--- a/doc/src/pair_mesocnt.rst
+++ b/doc/src/pair_mesocnt.rst
@@ -84,7 +84,7 @@ is faster and is enabled by default.
   IDs. If this is not possible (e.g. in simulations of CNT rings),
   *topology* mode needs to be enabled in the pair_style command.
 
-.. versionadded:: TBD 
+.. versionadded:: TBD
 
 In addition to the LJ interactions described above, style
 *mesocnt/viscous* explicitly models friction between neighboring
diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index d6070e1f8b..c2f27a0584 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -309,7 +309,7 @@ void AngleMesoCNT::init_style()
 
 /* ---------------------------------------------------------------------- */
 
-double AngleMesoCNT::equilibrium_angle(int i)
+double AngleMesoCNT::equilibrium_angle(int /*i*/)
 {
   return 180.0;
 }
diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index d19bef930e..39427db5a4 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -1264,8 +1264,6 @@ void PairMesoCNT::bond_neigh_topo()
 void PairMesoCNT::neigh_common(int i1, int i2, int &numred, int *redlist)
 {
   int nlocal = atom->nlocal;
-  tagint *tag = atom->tag;
-  tagint *mol = atom->molecule;
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
   int numneigh1, numneigh2;
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
index f694429783..4bf4c7c9d6 100644
--- a/src/MESONT/pair_mesocnt_viscous.cpp
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -30,9 +30,6 @@
 #include "update.h"
 
 #include <cmath>
-#include <cstring>
-
-#include <fstream>
 
 using namespace LAMMPS_NS;
 using namespace MathExtra;
@@ -210,12 +207,10 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
           // do flip if necessary
 
-          bool flip;
           if (dsq1 < dsq2) {
             jj1 = j1;
             jj2 = j2;
 
-            flip = false;
           } else {
             if (param[1] > MY_PI)
               param[1] -= MY_PI;
@@ -231,8 +226,6 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
 
             jj1 = j2;
             jj2 = j1;
-
-            flip = true;
           }
 
           // first force contribution
@@ -791,8 +784,7 @@ void PairMesoCNTViscous::init_style()
   if (force->newton_pair == 0)
     error->all(FLERR, "Pair style mesocnt/viscous requires newton pair on");
   if (force->special_lj[1] == 0.0 || force->special_lj[2] == 0.0 || force->special_lj[3] == 0.0)
-    error->all(FLERR,
-               "Pair mesocnt/viscous requires special_bond lj x y z to have non-zero x, y and z");
+    error->all(FLERR, "Pair mesocnt/viscous requires all special_bond lj values to be non-zero");
   if (comm->ghost_velocity == 0)
     error->all(FLERR, "Pair mesocnt/viscous requires ghost atoms store velocity");
 
@@ -808,7 +800,7 @@ void PairMesoCNTViscous::init_style()
 inline double PairMesoCNTViscous::weight(const double *r1, const double *r2, const double *p1,
                                          const double *p2)
 {
-  double dr, dp, rhoc, rhomin, rho, frac, arg;
+  double dr, dp, rhoc, rhomin, rho;
   double r[3], p[3];
 
   add3(r1, r2, r);

From 0c23ba71dff8ec5680a223caedafa40d6d4047d6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 31 Aug 2022 11:25:48 -0400
Subject: [PATCH 405/443] update md5hash for updated potential

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

diff --git a/src/MESONT/potentials.txt b/src/MESONT/potentials.txt
index ee28611576..8dc30da619 100644
--- a/src/MESONT/potentials.txt
+++ b/src/MESONT/potentials.txt
@@ -1,4 +1,4 @@
 # list of potential files to be fetched when this package is installed
 # potential file  md5sum
-C_10_10.mesocnt ae814a798c980169120a2bbf24440b23
+C_10_10.mesocnt 68b5ca26283968fd9889aa0a37f7b7fb
 TABTP_10_10.mesont 744a739da49ad5e78492c1fc9fd9f8c1

From 673eeff58170e87765ff723e849b473773eaa6ad Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 31 Aug 2022 14:39:46 -0400
Subject: [PATCH 406/443] recover dump_modify every behavior

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

diff --git a/src/dump.cpp b/src/dump.cpp
index c4b4cc02e9..b04a9bf413 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -1074,6 +1074,7 @@ void Dump::modify_params(int narg, char **arg)
       }
       output->mode_dump[idump] = 0;
       output->every_dump[idump] = n;
+      output->next_dump[idump] = (update->ntimestep/n)*n+n;
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"every/time") == 0) {

From 6a745f40ea9767d02caf53df3b67c19f0720ce2d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 31 Aug 2022 17:16:26 -0400
Subject: [PATCH 407/443] make bugfix compatible with using a variable for
 dump_modify every

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

diff --git a/src/dump.cpp b/src/dump.cpp
index b04a9bf413..51dae8b131 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -1067,14 +1067,15 @@ void Dump::modify_params(int narg, char **arg)
       if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
         delete[] output->var_dump[idump];
         output->var_dump[idump] = utils::strdup(&arg[iarg+1][2]);
+        output->last_dump[idump] = -1;
         n = 0;
       } else {
         n = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
         if (n <= 0) error->all(FLERR, "Invalid dump_modify every argument: {}", n);
+        output->next_dump[idump] = (update->ntimestep/n)*n+n;
       }
       output->mode_dump[idump] = 0;
       output->every_dump[idump] = n;
-      output->next_dump[idump] = (update->ntimestep/n)*n+n;
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"every/time") == 0) {

From bb225c4be63dedc40210131ed05e16b891266381 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 31 Aug 2022 17:20:04 -0400
Subject: [PATCH 408/443] add unit test for checking dump_modify every

---
 unittest/formats/test_dump_atom.cpp | 59 +++++++++++++++++++++++++++++
 1 file changed, 59 insertions(+)

diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index 12dd8bee8a..015c8125b4 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -21,7 +21,9 @@
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
 
+#include <fstream>
 #include <string>
+#include <vector>
 
 using ::testing::Eq;
 
@@ -108,6 +110,21 @@ public:
         END_HIDE_OUTPUT();
         return fmt::format("{}.txt", binary_file);
     }
+
+    std::vector<std::string> extract_items(const std::string &file, const std::string &item)
+    {
+        std::string match = fmt::format("^ITEM: {}", item);
+        std::vector<std::string> values;
+
+        std::ifstream dump(file);
+        for (std::string buffer; std::getline(dump, buffer);) {
+            if (utils::strmatch(buffer, match)) {
+                std::getline(dump, buffer);
+                values.push_back(utils::trim(buffer));
+            }
+        }
+        return values;
+    }
 };
 
 TEST_F(DumpAtomTest, run0)
@@ -680,7 +697,49 @@ TEST_F(DumpAtomTest, binary_write_dump)
     delete_file(reference);
     delete_file(dump_file);
 }
+
+TEST_F(DumpAtomTest, every)
+{
+    auto dump_file = dump_filename("every");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 10 " + dump_file);
+    command("run 20 post no");
+    command("dump_modify id every 5");
+    command("run 15 post no");
+    command("dump_modify id every 10");
+    command("run 25 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    auto timesteps                    = extract_items(dump_file, "TIMESTEP");
+    std::vector<std::string> expected = {"0", "10", "20", "25", "30", "35", "40", "50", "60"};
+    ASSERT_EQ(timesteps.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(timesteps[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 0");
+    command("dump id all atom 1 " + dump_file);
+    command("variable next equal (step+1)*(step+1)");
+    command("dump_modify id every v_next");
+    command("run 50 post no");
+    command("variable next equal logfreq(10,7,10)");
+    command("dump_modify id every v_next");
+    command("run 100 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    timesteps = extract_items(dump_file, "TIMESTEP");
+    expected  = {"1", "4", "25", "60", "70", "100"};
+    ASSERT_EQ(timesteps.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(timesteps[i], Eq(expected[i]));
+
+    delete_file(dump_file);
 }
+} // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
 {

From be53dda249bec164889a414c3154d282c959fa25 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 31 Aug 2022 21:23:23 -0400
Subject: [PATCH 409/443] more dump_modify testing

---
 unittest/formats/test_dump_atom.cpp | 108 +++++++++++++++++++++++++---
 1 file changed, 97 insertions(+), 11 deletions(-)

diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index 015c8125b4..9fce211b7a 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -113,14 +113,15 @@ public:
 
     std::vector<std::string> extract_items(const std::string &file, const std::string &item)
     {
-        std::string match = fmt::format("^ITEM: {}", item);
+        std::string match = fmt::format("^ITEM: {}$", item);
         std::vector<std::string> values;
 
         std::ifstream dump(file);
-        for (std::string buffer; std::getline(dump, buffer);) {
+        for (std::string buffer; std::getline(dump, buffer); /* */) {
+            buffer = utils::trim(buffer);
             if (utils::strmatch(buffer, match)) {
                 std::getline(dump, buffer);
-                values.push_back(utils::trim(buffer));
+                values.push_back(buffer);
             }
         }
         return values;
@@ -698,6 +699,38 @@ TEST_F(DumpAtomTest, binary_write_dump)
     delete_file(dump_file);
 }
 
+//-------------------------------------------------------------------------------------------------
+// dump_modify
+//-------------------------------------------------------------------------------------------------
+
+TEST_F(DumpAtomTest, units_time)
+{
+    auto dump_file = dump_filename("units_time");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id units yes time yes");
+    command("run 30 post no");
+    command("timestep 0.01");
+    command("run 30 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIME");
+    expected = {"0", "0.05", "0.1", "0.15", "0.25", "0.35", "0.45"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        EXPECT_THAT(values[i], Eq(expected[i]));
+
+    values   = extract_items(dump_file, "UNITS");
+    expected = {"lj"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        EXPECT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
 TEST_F(DumpAtomTest, every)
 {
     auto dump_file = dump_filename("every");
@@ -711,11 +744,12 @@ TEST_F(DumpAtomTest, every)
     command("undump id");
     END_HIDE_OUTPUT();
 
-    auto timesteps                    = extract_items(dump_file, "TIMESTEP");
-    std::vector<std::string> expected = {"0", "10", "20", "25", "30", "35", "40", "50", "60"};
-    ASSERT_EQ(timesteps.size(), expected.size());
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"0", "10", "20", "25", "30", "35", "40", "50", "60"};
+    ASSERT_EQ(values.size(), expected.size());
     for (int i = 0; i < expected.size(); ++i)
-        ASSERT_THAT(timesteps[i], Eq(expected[i]));
+        ASSERT_THAT(values[i], Eq(expected[i]));
 
     delete_file(dump_file);
 
@@ -731,14 +765,66 @@ TEST_F(DumpAtomTest, every)
     command("undump id");
     END_HIDE_OUTPUT();
 
-    timesteps = extract_items(dump_file, "TIMESTEP");
-    expected  = {"1", "4", "25", "60", "70", "100"};
-    ASSERT_EQ(timesteps.size(), expected.size());
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"1", "4", "25", "60", "70", "100"};
+    ASSERT_EQ(values.size(), expected.size());
     for (int i = 0; i < expected.size(); ++i)
-        ASSERT_THAT(timesteps[i], Eq(expected[i]));
+        ASSERT_THAT(values[i], Eq(expected[i]));
 
     delete_file(dump_file);
 }
+
+TEST_F(DumpAtomTest, every_time)
+{
+    auto dump_file = dump_filename("every_time");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id every/time 0.1");
+    command("run 40 post no");
+    command("timestep 0.01");
+    command("run 20 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"0", "20", "40", "50", "60"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
+TEST_F(DumpAtomTest, header)
+{
+    auto dump_file = dump_filename("header");
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 5");
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id first no header yes");
+    command("run 40 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"10", "20", "30", "40"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id header no");
+    command("run 40 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    values = extract_items(dump_file, "TIMESTEP");
+    ASSERT_EQ(values.size(), 0);
+    delete_file(dump_file);
+}
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)

From c03ef56965d7a91c7cf4867bd9bc98979fd5695d Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Thu, 1 Sep 2022 01:01:46 -0500
Subject: [PATCH 410/443] Math replacements and cosmetic edits to documentation

---
 doc/src/accel_styles.rst               |   2 +-
 doc/src/dump.rst                       |  34 +++---
 doc/src/dump_adios.rst                 |  13 ++-
 doc/src/dump_cfg_uef.rst               |  10 +-
 doc/src/dump_image.rst                 | 105 +++++++++----------
 doc/src/dump_vtk.rst                   |  13 +--
 doc/src/fix_accelerate_cos.rst         |  31 +++---
 doc/src/fix_acks2_reaxff.rst           |  13 +--
 doc/src/fix_adapt.rst                  | 139 ++++++++++++-------------
 doc/src/fix_adapt_fep.rst              |  67 ++++++------
 doc/src/fix_addforce.rst               |  62 +++++------
 doc/src/fix_addtorque.rst              |  21 ++--
 doc/src/fix_amoeba_bitorsion.rst       |  10 +-
 doc/src/fix_amoeba_pitorsion.rst       |  38 +++----
 doc/src/fix_append_atoms.rst           |  17 +--
 doc/utils/sphinx-config/LAMMPSLexer.py |   6 +-
 16 files changed, 298 insertions(+), 283 deletions(-)

diff --git a/doc/src/accel_styles.rst b/doc/src/accel_styles.rst
index 228953335c..11c127794f 100644
--- a/doc/src/accel_styles.rst
+++ b/doc/src/accel_styles.rst
@@ -6,7 +6,7 @@ page.  The accelerated styles take the same arguments and should
 produce the same results, except for round-off and precision issues.
 
 These accelerated styles are part of the GPU, INTEL, KOKKOS,
-OPENMP and OPT packages, respectively.  They are only enabled if
+OPENMP, and OPT packages, respectively.  They are only enabled if
 LAMMPS was built with those packages.  See the :doc:`Build package <Build_package>` page for more info.
 
 You can specify the accelerated styles explicitly in your input script
diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index bd57ef0353..ebf962bc0a 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -55,13 +55,13 @@ dump command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID style N file args
 
 * ID = user-assigned name for the dump
 * group-ID = ID of the group of atoms to be dumped
-* style = *atom* or *atom/gz* or *atom/zstd* or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml*
+* style = *atom* or *atom/adios* or *atom/gz* or *atom/zstd* or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *custom/adios* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml*
 * N = dump every this many timesteps
 * file = name of file to write dump info to
 * args = list of arguments for a particular style
@@ -69,10 +69,10 @@ Syntax
   .. parsed-literal::
 
        *atom* args = none
+       *atom/adios* args = none,  discussed on :doc:`dump atom/adios <dump_adios>` page
        *atom/gz* args = none
        *atom/zstd* args = none
        *atom/mpiio* args = none
-       *atom/adios* args = none,  discussed on :doc:`dump atom/adios <dump_adios>` page
        *cfg* args = same as *custom* args, see below
        *cfg/gz* args = same as *custom* args, see below
        *cfg/zstd* args = same as *custom* args, see below
@@ -223,7 +223,7 @@ page for details.
 
 The *atom/gz*, *cfg/gz*, *custom/gz*, *local/gz*, and *xyz/gz* styles
 are identical in command syntax to the corresponding styles without
-"gz", however, they generate compressed files using the zlib
+"gz," however, they generate compressed files using the zlib
 library. Thus the filename suffix ".gz" is mandatory. This is an
 alternative approach to writing compressed files via a pipe, as done
 by the regular dump styles, which may be required on clusters where
@@ -287,13 +287,13 @@ where xlo,xhi are the maximum extents of the simulation box in the
 :math:`x`-dimension, and similarly for :math:`y` and :math:`z`.  The
 "xx yy zz" terms are six characters that encode the style of boundary for each
 of the six simulation box boundaries (xlo,xhi; ylo,yhi; and zlo,zhi).  Each of
-the six characters is either p (periodic), f (fixed), s (shrink wrap),
-or m (shrink wrapped with a minimum value).  See the
+the six characters is one of *p* (periodic), *f* (fixed), *s* (shrink wrap),
+or *m* (shrink wrapped with a minimum value).  See the
 :doc:`boundary <boundary>` command for details.
 
 For triclinic simulation boxes (non-orthogonal), an orthogonal
 bounding box which encloses the triclinic simulation box is output,
-along with the 3 tilt factors (*xy*, *xz*, *yz*) of the triclinic box,
+along with the three tilt factors (*xy*, *xz*, *yz*) of the triclinic box,
 formatted as follows:
 
 .. parsed-literal::
@@ -332,8 +332,8 @@ added for each atom via dump_modify.
 Style *custom* allows you to specify a list of atom attributes to be
 written to the dump file for each atom.  Possible attributes are
 listed above and will appear in the order specified.  You cannot
-specify a quantity that is not defined for a particular simulation -
-such as *q* for atom style *bond*, since that atom style does not
+specify a quantity that is not defined for a particular simulation---such as
+*q* for atom style *bond*, since that atom style does not
 assign charges.  Dumps occur at the very end of a timestep, so atom
 attributes will include effects due to fixes that are applied during
 the timestep.  An explanation of the possible dump custom attributes
@@ -566,7 +566,7 @@ files.  You can use the ".bin" or ".lammpsbin" suffix described below in an
 MPI-IO dump file; again this file will be written in parallel and have the
 same binary format as if it were written without MPI-IO.
 
-If the filename ends with ".bin" or ".lammpsbin", the dump file (or files, if
+If the filename ends with ".bin" or ".lammpsbin," the dump file (or files, if
 "\*" or "%" is also used) is written in binary format.  A binary dump file
 will be about the same size as a text version, but will typically
 write out much faster.  Of course, when post-processing, you will need
@@ -575,7 +575,7 @@ write your own code to read the binary file.  The format of the binary file can
 be understood by looking at the :file:`tools/binary2txt.cpp` file.  This option
 is only available for the *atom* and *custom* styles.
 
-If the filename ends with ".gz", the dump file (or files, if "\*" or "%"
+If the filename ends with ".gz," the dump file (or files, if "\*" or "%"
 is also used) is written in gzipped format.  A gzipped dump file will be about
 :math:`3\times` smaller than the text version, but will also take longer
 to write.  This option is not available for the *dcd* and *xtc* styles.
@@ -683,10 +683,10 @@ of atom velocity and force and atomic charge.
 There are several options for outputting atom coordinates.  The *x*,
 *y*, and *z* attributes write atom coordinates "unscaled," in the
 appropriate distance :doc:`units <units>` (:math:`\mathrm{\mathring A}`,
-:math:`\sigma`, etc.).  Use *xs*, *ys*, *zs* if you want the coordinates
-"scaled" to the box size, so that each value is 0.0 to 1.0.  If the simulation
+:math:`\sigma`, etc.).  Use *xs*, *ys*, and *zs* if you want the coordinates
+"scaled" to the box size so that each value is 0.0 to 1.0.  If the simulation
 box is triclinic (tilted), then all atom coords will still be between 0.0 and
-1.0.  The  actual unscaled :math:`(x,y,z)` coordinate is
+1.0.  The actual unscaled :math:`(x,y,z)` coordinate is
 :math:`x_s a + y_s b + z_s c`, where :math:`(a,b,c)` are the non-orthogonal
 vectors of the simulation box edges, as discussed on the
 :doc:`Howto triclinic <Howto_triclinic>` page.
@@ -727,7 +727,7 @@ The *angmomx*, *angmomy*, and *angmomz* attributes are specific to
 finite-size aspherical particles that have an angular momentum.  Only
 the *ellipsoid* atom style defines this quantity.
 
-The *tqx*, *tqy*, *tqz* attributes are for finite-size particles that
+The *tqx*, *tqy*, and *tqz* attributes are for finite-size particles that
 can sustain a rotational torque due to interactions with other
 particles.
 
@@ -766,8 +766,8 @@ If *f_ID* is used as a attribute, then the per-atom vector calculated
 by the fix is printed.  If *f_ID[i]* is used, then :math:`i` must be in the
 range from 1 to :math:`M`, which will print the :math:`i`\ th column of the
 per-atom array with :math:`M` columns calculated by the fix.  See the
-discussion above for how :math:`i` can be specified with a wildcard asterisk to
-effectively specify multiple values.
+discussion above for how :math:`i` can be specified with a wildcard asterisk
+to effectively specify multiple values.
 
 The *v_name* attribute allows per-atom vectors calculated by a
 :doc:`variable <variable>` to be output.  The name in the attribute
diff --git a/doc/src/dump_adios.rst b/doc/src/dump_adios.rst
index 750d697e2c..74ade3670d 100644
--- a/doc/src/dump_adios.rst
+++ b/doc/src/dump_adios.rst
@@ -10,10 +10,9 @@ dump custom/adios command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID atom/adios N file.bp
-
    dump ID group-ID custom/adios N file.bp args
 
 * ID = user-assigned name for the dump
@@ -21,7 +20,7 @@ Syntax
 * adios = style of dump command (other styles *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump <dump>` doc page)
 * N = dump every this many timesteps
 * file.bp = name of file/stream to write to
-* args = same options as in :doc:`\ *dump custom*\ <dump>` command
+* args = same options as in :doc:`dump custom <dump>` command
 
 Examples
 """"""""
@@ -35,10 +34,10 @@ Examples
 Description
 """""""""""
 
-Dump a snapshot of atom coordinates every N timesteps in the `ADIOS
-<adios_>`_ based "BP" file format, or using different I/O solutions in
+Dump a snapshot of atom coordinates every :math:`N` timesteps in the `ADIOS
+<adios_>`_-based "BP" file format, or using different I/O solutions in
 ADIOS, to a stream that can be read on-line by another program.
-ADIOS-BP files are binary, portable and self-describing.
+ADIOS-BP files are binary, portable, and self-describing.
 
 .. _adios: https://github.com/ornladios/ADIOS2
 
@@ -67,7 +66,7 @@ create a new file at each individual dump.
 Restrictions
 """"""""""""
 
-The number of atoms per snapshot CAN change with the adios style.
+The number of atoms per snapshot **can** change with the adios style.
 When using the ADIOS tool 'bpls' to list the content of a .bp file,
 bpls will print *__* for the size of the output table indicating that
 its size is changing every step.
diff --git a/doc/src/dump_cfg_uef.rst b/doc/src/dump_cfg_uef.rst
index 7e95d8f30d..2d4424ef38 100644
--- a/doc/src/dump_cfg_uef.rst
+++ b/doc/src/dump_cfg_uef.rst
@@ -6,7 +6,7 @@ dump cfg/uef command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID cfg/uef N file mass type xs ys zs args
 
@@ -32,9 +32,8 @@ Description
 
 This command is used to dump atomic coordinates in the
 reference frame of the applied flow field when
-:doc:`fix nvt/uef <fix_nh_uef>` or
-:doc:`fix npt/uef <fix_nh_uef>` or is used. Only the atomic
-coordinates and frame-invariant scalar quantities
+:doc:`fix nvt/uef <fix_nh_uef>` or :doc:`fix npt/uef <fix_nh_uef>` is used.
+Only the atomic coordinates and frame-invariant scalar quantities
 will be in the flow frame. If velocities are selected
 as output, for example, they will not be in the same
 reference frame as the atomic positions.
@@ -43,7 +42,8 @@ Restrictions
 """"""""""""
 
 This fix is part of the UEF package. It is only enabled if LAMMPS
-was built with that package. See the :doc:`Build package <Build_package>` page for more info.
+was built with that package. See the :doc:`Build package <Build_package>`
+page for more info.
 
 This command can only be used when :doc:`fix nvt/uef <fix_nh_uef>`
 or :doc:`fix npt/uef <fix_nh_uef>` is active.
diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst
index a243b0b839..4c5d3b6c92 100644
--- a/doc/src/dump_image.rst
+++ b/doc/src/dump_image.rst
@@ -12,7 +12,7 @@ dump movie command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID style N file color diameter keyword value ...
 
@@ -28,7 +28,7 @@ Syntax
 
   .. parsed-literal::
 
-       *atom* = yes/no = do or do not draw atoms
+       *atom* = *yes* or *no* = do or do not draw atoms
        *adiam* size = numeric value for atom diameter (distance units)
        *bond* values = color width = color and width of bonds
          color = *atom* or *type* or *none*
@@ -68,21 +68,20 @@ Syntax
        *box* values = yes/no diam = draw outline of simulation box
          yes/no = do or do not draw simulation box lines
          diam = diameter of box lines as fraction of shortest box length
-       *axes* values = yes/no length diam = draw xyz axes
-         yes/no = do or do not draw xyz axes lines next to simulation box
+       *axes* values = axes length diam = draw xyz axes
+         axes = *yes* or *no = do or do not draw xyz axes lines next to simulation box
          length = length of axes lines as fraction of respective box lengths
          diam = diameter of axes lines as fraction of shortest box length
-       *subbox* values = yes/no diam = draw outline of processor sub-domains
-         yes/no = do or do not draw sub-domain lines
+       *subbox* values = lines diam = draw outline of processor sub-domains
+         lines = *yes* or *no* = do or do not draw sub-domain lines
          diam = diameter of sub-domain lines as fraction of shortest box length
        *shiny* value = sfactor = shinyness of spheres and cylinders
          sfactor = shinyness of spheres and cylinders from 0.0 to 1.0
-       *ssao* value = yes/no seed dfactor = SSAO depth shading
-         yes/no = turn depth shading on/off
+       *ssao* value = shading seed dfactor = SSAO depth shading
+         shading = *yes* or *no* = turn depth shading on/off
          seed = random # seed (positive integer)
          dfactor = strength of shading from 0.0 to 1.0
 
-
 .. _dump_modify_image:
 
 dump_modify options for dump image/movie
@@ -162,7 +161,7 @@ Examples
 Description
 """""""""""
 
-Dump a high-quality rendered image of the atom configuration every N
+Dump a high-quality rendered image of the atom configuration every :math:`N`
 timesteps and save the images either as a sequence of JPEG or PNG or
 PPM files, or as a single movie file.  The options for this command as
 well as the :doc:`dump_modify <dump_modify>` command control what is
@@ -179,7 +178,7 @@ has been run, using the :doc:`rerun <rerun>` command to read snapshots
 from an existing dump file, and using these dump commands in the rerun
 script to generate the images/movie.
 
-Here are two sample images, rendered as 1024x1024 JPEG files.
+Here are two sample images, rendered as :math:`1024\times 1024` JPEG files.
 
 .. |dump1| image:: img/dump1.jpg
    :width: 48%
@@ -197,8 +196,8 @@ Only atoms in the specified group are rendered in the image.  The
 alter what atoms are included in the image.
 The filename suffix determines whether a JPEG, PNG, or PPM file is
 created with the *image* dump style.  If the suffix is ".jpg" or
-".jpeg", then a `JPEG format <jpeg_format_>`_ file is created, if the
-suffix is ".png", then a `PNG format <png_format_>`_ is created, else
+".jpeg," then a `JPEG format <jpeg_format_>`_ file is created, if the
+suffix is ".png," then a `PNG format <png_format_>`_ is created, else
 a `PPM (aka NETPBM) format <ppm_format_>`_ file is created.
 The JPEG and PNG files are binary; PPM has a text mode header followed
 by binary data. JPEG images have lossy compression, PNG has lossless
@@ -232,22 +231,22 @@ details.
 
 ----------
 
-Dumps are performed on timesteps that are a multiple of N (including
+Dumps are performed on timesteps that are a multiple of :math:`N` (including
 timestep 0) and on the last timestep of a minimization if the
 minimization converges.  Note that this means a dump will not be
 performed on the initial timestep after the dump command is invoked,
-if the current timestep is not a multiple of N.  This behavior can be
+if the current timestep is not a multiple of :math:`N`.  This behavior can be
 changed via the :doc:`dump_modify first <dump_modify>` command, which
 can be useful if the dump command is invoked after a minimization
-ended on an arbitrary timestep.  N can be changed between runs by
+ended on an arbitrary timestep. :math:`N` can be changed between runs by
 using the :doc:`dump_modify every <dump_modify>` command.
 
-Dump *image* filenames must contain a wildcard character "\*", so that
+Dump *image* filenames must contain a wildcard character "\*" so that
 one image file per snapshot is written.  The "\*" character is replaced
 with the timestep value.  For example, tmp.dump.\*.jpg becomes
 tmp.dump.0.jpg, tmp.dump.10000.jpg, tmp.dump.20000.jpg, etc.  Note
 that the :doc:`dump_modify pad <dump_modify>` command can be used to
-insure all timestep numbers are the same length (e.g. 00010), which
+insure all timestep numbers are the same length (e.g., 00010), which
 can make it easier to convert a series of images into a movie in the
 correct ordering.
 
@@ -262,7 +261,7 @@ atoms rendered in the image.  They can be any atom attribute defined
 for the :doc:`dump custom <dump>` command, including *type* and
 *element*\ .  This includes per-atom quantities calculated by a
 :doc:`compute <compute>`, :doc:`fix <fix>`, or :doc:`variable <variable>`,
-which are prefixed by "c\_", "f\_", or "v\_" respectively.  Note that the
+which are prefixed by "c\_," "f\_," or "v\_," respectively.  Note that the
 *diameter* setting can be overridden with a numeric value applied to
 all atoms by the optional *adiam* keyword.
 
@@ -277,7 +276,7 @@ to colors is as follows:
 * type 5 = aqua
 * type 6 = cyan
 
-and repeats itself for types > 6.  This mapping can be changed by the
+and repeats itself for types :math:`> 6`.  This mapping can be changed by the
 "dump_modify acolor" command, as described below.
 
 If *type* is specified for the *diameter* setting then the diameter of
@@ -298,18 +297,18 @@ and sizes used by the `AtomEye <atomeye_>`_ visualization package.
 If other atom attributes are used for the *color* or *diameter*
 settings, they are interpreted in the following way.
 
-If "vx", for example, is used as the *color* setting, then the color
+If "vx," for example, is used as the *color* setting, then the color
 of the atom will depend on the x-component of its velocity.  The
 association of a per-atom value with a specific color is determined by
-a "color map", which can be specified via the dump_modify command, as
+a "color map," which can be specified via the dump_modify command, as
 described below.  The basic idea is that the atom-attribute will be
 within a range of values, and every value within the range is mapped
 to a specific color.  Depending on how the color map is defined, that
 mapping can take place via interpolation so that a value of -3.2 is
-halfway between "red" and "blue", or discretely so that the value of
+halfway between "red" and "blue," or discretely so that the value of
 -3.2 is "orange".
 
-If "vx", for example, is used as the *diameter* setting, then the atom
+If "vx," for example, is used as the *diameter* setting, then the atom
 will be rendered using the x-component of its velocity as the
 diameter.  If the per-atom value <= 0.0, them the atom will not be
 drawn.  Note that finite-size spherical particles, as defined by
@@ -773,10 +772,11 @@ the number 5.0 would be used.  But for a fractional map, the number
 The *delta* setting must be specified for all styles, but is only used
 for the sequential style; otherwise the value is ignored.  It
 specifies the bin size to use within the range for assigning
-consecutive colors to.  For example, if the range is from -10.0 to
-10.0 and a *delta* of 1.0 is used, then 20 colors will be assigned to
-the range.  The first will be from -10.0 <= color1 < -9.0, then second
-from -9.0 <= color2 < -8.0, etc.
+consecutive colors to.  For example, if the range is from :math:`-10.0` to
+:math:`10.0` and a *delta* of :math:`1.0` is used, then 20 colors will be
+assigned to the range.  The first will be from
+:math:`-10.0 \le \text{color1} < -9.0`, then second from 
+:math:`-9.0 \le color2 < -8.0`, etc.
 
 The *N* setting is how many entries follow.  The format of the entries
 depends on whether the color map style is continuous, discrete or
@@ -793,13 +793,13 @@ as absolute numbers or as fractions (0.0 to 1.0) of the range,
 depending on the "a" or "f" in the style setting for the color map.
 
 Here is how the entries are used to determine the color of an
-individual atom, given the value X of its atom attribute.  X will fall
-between 2 of the entry values.  The color of the atom is linearly
-interpolated (in each of the RGB values) between the 2 colors
-associated with those entries.  For example, if X = -5.0 and the 2
-surrounding entries are "red" at -10.0 and "blue" at 0.0, then the
-atom's color will be halfway between "red" and "blue", which happens
-to be "purple".
+individual atom, given the value :math:`X` of its atom attribute.
+:math:`X` will fall between 2 of the entry values.  The color of the atom is
+linearly interpolated (in each of the RGB values) between the 2 colors
+associated with those entries.  For example, if :math:`X = -5.0` and the two
+surrounding entries are "red" at :math:`-10.0` and "blue" at :math:`0.0`,
+then the atom's color will be halfway between "red" and "blue," which happens
+to be "purple."
 
 For discrete color maps, each entry has a *lo* and *hi* value and a
 *color*\ .  The *lo* and *hi* settings are either numbers within the
@@ -864,20 +864,20 @@ The *bcolor* keyword can be used with the dump image command, with its
 *bond* keyword, when its color setting is *type*, to set the color
 that bonds of each type will be drawn in the image.
 
-The specified *type* should be an integer from 1 to Nbondtypes = the
-number of bond types.  A wildcard asterisk can be used in place of or
+The specified *type* should be an integer from 1 to :math:`N`, where :math:`N`
+is the number of bond types.  A wildcard asterisk can be used in place of or
 in conjunction with the *type* argument to specify a range of bond
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N =
-the number of bond types, then an asterisk with no numeric values
-means all types from 1 to N.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from n to N
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n."  If :math:`N`
+is the number of bond types, then an asterisk with no numerical values
+means all types from 1 to :math:`N`.  A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
 (inclusive).  A middle asterisk means all types from m to n
 (inclusive).
 
 The specified *color* can be a single color which is any of the 140
 pre-defined colors (see below) or a color name defined by the
 dump_modify color option.  Or it can be two or more colors separated
-by a "/" character, e.g. red/green/blue.  In the former case, that
+by a "/" character (e.g., red/green/blue).  In the former case, that
 color is assigned to all the specified bond types.  In the latter
 case, the list of colors are assigned in a round-robin fashion to each
 of the specified bond types.
@@ -885,13 +885,13 @@ of the specified bond types.
 ----------
 
 The *bdiam* keyword can be used with the dump image command, with its
-*bond* keyword, when its diam setting is *type*, to set the diameter
+*bond* keyword, when its *diam* setting is *type*, to set the diameter
 that bonds of each type will be drawn in the image.  The specified
 *type* should be an integer from 1 to Nbondtypes.  As with the
 *bcolor* keyword, a wildcard asterisk can be used as part of the
 *type* argument to specify a range of bond types.  The specified
 *diam* is the size in whatever distance :doc:`units <units>` you are
-using, e.g. Angstroms.
+using (e.g., Angstroms).
 
 ----------
 
@@ -922,7 +922,7 @@ dump_modify color option.
 ----------
 
 The *color* keyword allows definition of a new color name, in addition
-to the 140-predefined colors (see below), and associates 3
+to the 140-predefined colors (see below), and associates three
 red/green/blue RGB values with that color name.  The color name can
 then be used with any other dump_modify keyword that takes a color
 name as a value.  The RGB values should each be floating point values
@@ -959,15 +959,15 @@ PNG library.
 
 To write *movie* dumps, you must use the -DLAMMPS_FFMPEG switch when
 building LAMMPS and have the FFmpeg executable available on the
-machine where LAMMPS is being run.  Typically it's name is lowercase,
-i.e. ffmpeg.
+machine where LAMMPS is being run.  Typically its name is lowercase
+(i.e., "ffmpeg").
 
 See the :doc:`Build settings <Build_settings>` page for details.
 
 Note that since FFmpeg is run as an external program via a pipe,
 LAMMPS has limited control over its execution and no knowledge about
 errors and warnings printed by it. Those warnings and error messages
-will be printed to the screen only. Due to the way image data is
+will be printed to the screen only. Due to the way image data are
 communicated to FFmpeg, it will often print the message
 
 .. parsed-literal::
@@ -976,7 +976,7 @@ communicated to FFmpeg, it will often print the message
 
 which can be safely ignored. Other warnings
 and errors have to be addressed according to the FFmpeg documentation.
-One known issue is that certain movie file formats (e.g. MPEG level 1
+One known issue is that certain movie file formats (e.g., MPEG level 1
 and 2 format streams) have video bandwidth limits that can be crossed
 when rendering too large of image sizes. Typical warnings look like
 this:
@@ -987,10 +987,9 @@ this:
    [mpeg @ 0x98b5e0] buffer underflow st=0 bufi=281407 size=285018
    [mpeg @ 0x98b5e0] buffer underflow st=0 bufi=283448 size=285018
 
-In this case it is recommended to either reduce the size of the image
-or encode in a different format that is also supported by your copy of
-FFmpeg, and which does not have this limitation (e.g. .avi, .mkv,
-mp4).
+In this case it is recommended either to reduce the size of the image
+or to encode in a different format that is also supported by your copy of
+FFmpeg and which does not have this limitation (e.g., .avi, .mkv, mp4).
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/dump_vtk.rst b/doc/src/dump_vtk.rst
index 8eec479292..89437bab76 100644
--- a/doc/src/dump_vtk.rst
+++ b/doc/src/dump_vtk.rst
@@ -6,13 +6,13 @@ dump vtk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID vtk N file args
 
 * ID = user-assigned name for the dump
 * group-ID = ID of the group of atoms to be dumped
-* vtk = style of dump command (other styles *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump <dump>` doc page)
+* vtk = style of dump command (other styles such as *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump <dump>` doc page)
 * N = dump every this many timesteps
 * file = name of file to write dump info to
 * args = same as arguments for :doc:`dump_style custom <dump>`
@@ -28,17 +28,18 @@ Examples
 Description
 """""""""""
 
-Dump a snapshot of atom quantities to one or more files every N
+Dump a snapshot of atom quantities to one or more files every :math:`N`
 timesteps in a format readable by the `VTK visualization toolkit <http://www.vtk.org>`_ or other visualization tools that use it,
-e.g. `ParaView <http://www.paraview.org>`_.  The timesteps on which dump
+such as `ParaView <http://www.paraview.org>`_.  The time steps on which dump
 output is written can also be controlled by a variable; see the
 :doc:`dump_modify every <dump_modify>` command for details.
 
 This dump style is similar to :doc:`dump_style custom <dump>` but uses
-the VTK library to write data to VTK simple legacy or XML format
+the VTK library to write data to VTK simple legacy or XML format,
 depending on the filename extension specified for the dump file.  This
 can be either *\*.vtk* for the legacy format or *\*.vtp* and *\*.vtu*,
-respectively, for XML format; see the `VTK homepage <http://www.vtk.org/VTK/img/file-formats.pdf>`_ for a detailed
+respectively, for XML format; see the
+`VTK homepage <http://www.vtk.org/VTK/img/file-formats.pdf>`_ for a detailed
 description of these formats.  Since this naming convention conflicts
 with the way binary output is usually specified (see below), the
 :doc:`dump_modify binary <dump_modify>` command allows setting of a
diff --git a/doc/src/fix_accelerate_cos.rst b/doc/src/fix_accelerate_cos.rst
index 904e853ad8..0b31a88915 100644
--- a/doc/src/fix_accelerate_cos.rst
+++ b/doc/src/fix_accelerate_cos.rst
@@ -6,8 +6,7 @@ fix accelerate/cos command
 Syntax
 """"""
 
-
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID accelerate value
 
@@ -19,7 +18,6 @@ Syntax
 Examples
 """"""""
 
-
 .. code-block:: LAMMPS
 
    fix 1 all accelerate/cos 0.02e-5
@@ -34,8 +32,8 @@ The acceleration is a periodic function along the z-direction:
 
    a_{x}(z) = A \cos \left(\frac{2 \pi z}{l_{z}}\right)
 
-where :math:`A` is the acceleration amplitude, :math:`l_z` is the z-length
-of the simulation box.
+where :math:`A` is the acceleration amplitude, :math:`l_z` is the
+:math:`z`-length of the simulation box.
 At steady state, the acceleration generates a velocity profile:
 
 .. math::
@@ -49,17 +47,18 @@ shear viscosity :math:`\eta` by:
 
    V = \frac{A \rho}{\eta}\left(\frac{l_{z}}{2 \pi}\right)^{2}
 
-
 and it can be obtained from ensemble average of the velocity profile:
 
 .. math::
 
-   V = \frac{\sum_i 2 m_{i} v_{i, x} \cos \left(\frac{2 \pi z_i}{l_{z}}\right)}{\sum_i m_{i}}
+   V = \frac{\sum\limits_i 2 m_{i} v_{i, x} \cos \left(\frac{2 \pi z_i}{l_{z}}\right)}{\sum\limits_i m_{i}},
 
-where :math:`m_i`, :math:`v_{i,x}` and :math:`z_i` are the mass,
-x-component velocity and z coordinate of a particle.
+where :math:`m_i`, :math:`v_{i,x}`, and :math:`z_i` are the mass,
+:math:`x`-component velocity, and :math:`z`-coordinate of a particle,
+respectively.
 
-The velocity amplitude :math:`V` can be calculated with :doc:`compute viscosity/cos <compute_viscosity_cos>`,
+The velocity amplitude :math:`V` can be calculated with
+:doc:`compute viscosity/cos <compute_viscosity_cos>`,
 which enables viscosity calculation with periodic perturbation method,
 as described by :ref:`Hess<Hess2>`.
 Because the applied acceleration drives the system away from equilibration,
@@ -79,15 +78,17 @@ Restart, fix_modify, output, run start/stop, minimize info
 
 No information about this fix is written to binary restart files.
 None of the fix_modify options are relevant to this fix.
-No global or per-atom quantities are stored by this fix for access by various output commands.
-No parameter of this fix can be used with the start/stop keywords of the run command.
+No global or per-atom quantities are stored by this fix for access by various
+output commands.  No parameter of this fix can be used with the start/stop
+keywords of the run command.
 This fix is not invoked during energy minimization.
 
 Restrictions
 """"""""""""
 
 This command is only available when LAMMPS was built with the MISC package.
-Since this fix depends on the z-coordinate of atoms, it cannot be used in 2d simulations.
+Since this fix depends on the :math:`z`-coordinate of atoms, it cannot be used
+in 2d simulations.
 
 Related commands
 """"""""""""""""
@@ -96,10 +97,10 @@ Related commands
 
 Default
 """""""
- none
+none
 
 ----------
 
 .. _Hess2:
 
-**(Hess)** Hess, B. The Journal of Chemical Physics 2002, 116 (1), 209-217.
+**(Hess)** Hess, B. Journal of Chemical Physics 2002, 116 (1), 209--217.
diff --git a/doc/src/fix_acks2_reaxff.rst b/doc/src/fix_acks2_reaxff.rst
index c8804497e7..9f7cc5303d 100644
--- a/doc/src/fix_acks2_reaxff.rst
+++ b/doc/src/fix_acks2_reaxff.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *acks2/reaxff/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID acks2/reaxff Nevery cutlo cuthi tolerance params args
 
@@ -37,10 +37,10 @@ Examples
 Description
 """""""""""
 
-Perform the atom-condensed Kohn-Sham DFT to second order (ACKS2) charge
+Perform the atom-condensed Kohn--Sham DFT to second order (ACKS2) charge
 equilibration method as described in :ref:`(Verstraelen) <Verstraelen>`.
 ACKS2 impedes unphysical long-range charge transfer sometimes seen with
-QEq (e.g. for dissociation of molecules), at increased computational
+QEq (e.g., for dissociation of molecules), at increased computational
 cost.  It is typically used in conjunction with the ReaxFF force field
 model as implemented in the :doc:`pair_style reaxff <pair_reaxff>`
 command, but it can be used with any potential in LAMMPS, so long as it
@@ -71,7 +71,8 @@ potential in eV, *gamma*, the valence orbital exponent, and *bcut*, the
 bond cutoff distance.  Note that these 4 quantities are also in the
 ReaxFF potential file, except that eta is defined here as twice the eta
 value in the ReaxFF file. Note that unlike the rest of LAMMPS, the units
-of this fix are hard-coded to be A, eV, and electronic charge.
+of this fix are hard-coded to be :math:`\mathrm{\mathring{A}}`, eV, and
+electronic charge.
 
 The optional *maxiter* keyword allows changing the max number
 of iterations in the linear solver. The default value is 200.
@@ -110,7 +111,7 @@ LAMMPS was built with that package. See the :doc:`Build package
 
 This fix does not correctly handle interactions involving multiple
 periodic images of the same atom.  Hence, it should not be used for
-periodic cell dimensions less than 10 angstroms.
+periodic cell dimensions less than :math:`10~\mathrm{\mathring{A}}`.
 
 This fix may be used in combination with :doc:`fix efield <fix_efield>`
 and will apply the external electric field during charge equilibration,
@@ -132,7 +133,7 @@ maxiter 200
 
 .. _O'Hearn:
 
-**(O'Hearn)** O'Hearn, Alperen, Aktulga, SIAM J. Sci. Comput., 42(1), C1-C22 (2020).
+**(O'Hearn)** O'Hearn, Alperen, Aktulga, SIAM J. Sci. Comput., 42(1), C1--C22 (2020).
 
 .. _Verstraelen:
 
diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst
index 6007cea2d4..a782f32331 100644
--- a/doc/src/fix_adapt.rst
+++ b/doc/src/fix_adapt.rst
@@ -6,7 +6,7 @@ fix adapt command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID adapt N attribute args ... keyword value ...
 
@@ -19,22 +19,22 @@ Syntax
   .. parsed-literal::
 
        *pair* args = pstyle pparam I J v_name
-         pstyle = pair style name, e.g. lj/cut
+         pstyle = pair style name (e.g., lj/cut)
          pparam = parameter to adapt over time
          I,J = type pair(s) to set parameter for
          v_name = variable with name that calculates value of pparam
        *bond* args = bstyle bparam I v_name
-         bstyle = bond style name, e.g. harmonic
+         bstyle = bond style name (e.g., harmonic)
          bparam = parameter to adapt over time
          I = type bond to set parameter for
          v_name = variable with name that calculates value of bparam
        *angle* args = astyle aparam I v_name
-         astyle = angle style name, e.g. harmonic
+         astyle = angle style name (e.g., harmonic)
          aparam = parameter to adapt over time
          I = type angle to set parameter for
          v_name = variable with name that calculates value of aparam
        *kspace* arg = v_name
-         v_name = variable with name that calculates scale factor on K-space terms
+         v_name = variable with name that calculates scale factor on :math:`k`-space terms
        *atom* args = atomparam v_name
          atomparam = *charge* or *diameter* or *diameter/disc* = parameter to adapt over time
          v_name = variable with name that calculates value of atomparam
@@ -70,22 +70,22 @@ Examples
 Description
 """""""""""
 
-Change or adapt one or more specific simulation attributes or settings
-over time as a simulation runs.  Pair potential and K-space and atom
-attributes which can be varied by this fix are discussed below.  Many
-other fixes can also be used to time-vary simulation parameters,
-e.g. the "fix deform" command will change the simulation box
-size/shape and the "fix move" command will change atom positions and
-velocities in a prescribed manner.  Also note that many commands allow
-variables as arguments for specific parameters, if described in that
+Change or adapt one or more specific simulation attributes or settings over
+time as a simulation runs.  Pair potential and :math:`k`-space and atom
+attributes which can be varied by this fix are discussed below.  Many other
+fixes can also be used to time-vary simulation parameters (e.g., the
+:doc:`fix deform <fix_deform>` command will change the simulation box
+size/shape and the :doc:`fix move <fix_move>` command will change atom
+positions and velocities in a prescribed manner).  Also note that many commands
+allow variables as arguments for specific parameters, if described in that
 manner on their doc pages.  An equal-style variable can calculate a
-time-dependent quantity, so this is another way to vary a simulation
-parameter over time.
+time-dependent quantity, so this is another way to vary a simulation parameter
+over time.
 
-If *N* is specified as 0, the specified attributes are only changed
+If :math:`N` is specified as 0, the specified attributes are only changed
 once, before the simulation begins.  This is all that is needed if the
-associated variables are not time-dependent.  If *N* > 0, then changes
-are made every *N* steps during the simulation, presumably with a
+associated variables are not time-dependent.  If :math:`N > 0`, then changes
+are made every :math:`N` steps during the simulation, presumably with a
 variable that is time-dependent.
 
 Depending on the value of the *reset* keyword, attributes changed by
@@ -98,9 +98,9 @@ If the *scale* keyword is set to *no*, which is the default, then
 the value of the altered parameter will be whatever the variable
 generates.  If the *scale* keyword is set to *yes*, then the value
 of the altered parameter will be the initial value of that parameter
-multiplied by whatever the variable generates.  I.e. the variable is
+multiplied by whatever the variable generates (i.e., the variable is
 now a "scale factor" applied in (presumably) a time-varying fashion to
-the parameter.
+the parameter).
 
 Note that whether scale is *no* or *yes*, internally, the parameters
 themselves are actually altered by this fix.  Make sure you use the
@@ -120,9 +120,9 @@ The *pstyle* argument is the name of the pair style.  If
 :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is used,
 *pstyle* should be a sub-style name.  If there are multiple
 sub-styles using the same pair style, then *pstyle* should be specified
-as "style:N" where N is which instance of the pair style you wish to
-adapt, e.g. the first, second, etc.  For example, *pstyle* could be
-specified as "soft" or "lubricate" or "lj/cut:1" or "lj/cut:2".  The
+as "style:N", where :math:`N` is which instance of the pair style you wish to
+adapt (e.g., the first or second).  For example, *pstyle* could be
+specified as "soft" or "lubricate" or "lj/cut:1" or "lj/cut:2."  The
 *pparam* argument is the name of the parameter to change.  This is the
 current list of pair styles and parameters that can be varied by this
 fix.  See the doc pages for individual pair styles and their energy
@@ -216,45 +216,46 @@ formulas for the meaning of these parameters:
    to this list.  All it typically takes is adding an extract() method to
    the pair\_\*.cpp file associated with the potential.
 
-Some parameters are global settings for the pair style, e.g. the
-viscosity setting "mu" for :doc:`pair_style lubricate <pair_lubricate>`.
-Other parameters apply to atom type pairs within the pair style,
-e.g. the prefactor "a" for :doc:`pair_style soft <pair_soft>`.
+Some parameters are global settings for the pair style (e.g., the
+viscosity setting "mu" for :doc:`pair_style lubricate <pair_lubricate>`).
+Other parameters apply to atom type pairs within the pair style (e.g., the
+prefactor :math:`a` for :doc:`pair_style soft <pair_soft>`).
 
 Note that for many of the potentials, the parameter that can be varied
 is effectively a prefactor on the entire energy expression for the
-potential, e.g. the lj/cut epsilon.  The parameters listed as "scale"
+potential (e.g., the lj/cut epsilon).  The parameters listed as "scale"
 are exactly that, since the energy expression for the
 :doc:`coul/cut <pair_coul>` potential (for example) has no labeled
 prefactor in its formula.  To apply an effective prefactor to some
 potentials, multiple parameters need to be altered.  For example, the
-:doc:`Buckingham potential <pair_buck>` needs both the A and C terms
-altered together.  To scale the Buckingham potential, you should thus
-list the pair style twice, once for A and once for C.
+:doc:`Buckingham potential <pair_buck>` needs both the :math:`A` and
+:math:`C` terms altered together.  To scale the Buckingham potential, you
+should thus list the pair style twice, once for :math:`A` and once for
+:math:`C`.
 
-If a type pair parameter is specified, the *I* and *J* settings should
-be specified to indicate which type pairs to apply it to.  If a global
-parameter is specified, the *I* and *J* settings still need to be
+If a type pair parameter is specified, the :math:`I` and :math:`J` settings
+should be specified to indicate which type pairs to apply it to.  If a global
+parameter is specified, the :math:`I` and :math:`J` settings still need to be
 specified, but are ignored.
 
-Similar to the :doc:`pair_coeff command <pair_coeff>`, I and J can be
-specified in one of two ways.  Explicit numeric values can be used for
-each, as in the first example above.  I <= J is required.  LAMMPS sets
-the coefficients for the symmetric J,I interaction to the same values.
+Similar to the :doc:`pair_coeff command <pair_coeff>`, :math:`I` and :math:`J`
+can be specified in one of two ways.  Explicit numeric values can be used for
+each, as in the first example above.  :math:`I \le J` is required.  LAMMPS sets
+the coefficients for the symmetric :math:`J,I` interaction to the same values.
 
 A wild-card asterisk can be used in place of or in conjunction with
-the I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N =
-the number of atom types, then an asterisk with no numeric values
-means all types from 1 to N.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from n to N
+the :math:`I,J` arguments to set the coefficients for multiple pairs of atom
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n."  If :math:`N`
+is the number of atom types, then an asterisk with no numeric values
+means all types from 1 to :math:`N`.  A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
+(inclusive).  Note that only type pairs with :math:`I \le J` are considered; if
+asterisks imply type pairs where :math:`J < I`, they are ignored.
 
-IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay
+IMPORTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay
 <pair_hybrid>` is being used, then the *pstyle* will be a sub-style
-name.  You must specify I,J arguments that correspond to type pair
+name.  You must specify :math:`I,J` arguments that correspond to type pair
 values defined (via the :doc:`pair_coeff <pair_coeff>` command) for
 that sub-style.
 
@@ -289,12 +290,11 @@ given bond type is adapted.
 
 A wild-card asterisk can be used in place of or in conjunction with
 the bond type argument to set the coefficients for multiple bond
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N =
-the number of bond types, then an asterisk with no numeric values
-means all types from 1 to N.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from n to N
-(inclusive).  A middle asterisk means all types from m to n
-(inclusive).
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n."  If :math:`N`
+is the number of bond types, then an asterisk with no numeric values
+means all types from 1 to :math:`N`.  A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
+(inclusive).  A middle asterisk means all types from m to n (inclusive).
 
 Currently *bond* does not support bond_style hybrid nor bond_style
 hybrid/overlay as bond styles. The bond styles that currently work
@@ -325,12 +325,11 @@ given angle type is adapted.
 
 A wild-card asterisk can be used in place of or in conjunction with
 the angle type argument to set the coefficients for multiple angle
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N =
-the number of angle types, then an asterisk with no numeric values
-means all types from 1 to N.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from n to N
-(inclusive).  A middle asterisk means all types from m to n
-(inclusive).
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n."  If :math:`N`
+is the number of angle types, then an asterisk with no numeric values
+means all types from 1 to :math:`N`.  A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
+(inclusive).  A middle asterisk means all types from m to n (inclusive).
 
 Currently *angle* does not support angle_style hybrid nor angle_style
 hybrid/overlay as angle styles. The angle styles that currently work
@@ -348,7 +347,7 @@ this fix uses to reset theta0 needs to generate values in radians.
 ----------
 
 The *kspace* keyword used the specified variable as a scale factor on
-the energy, forces, virial calculated by whatever K-Space solver is
+the energy, forces, virial calculated by whatever :math:`k`-space solver is
 defined by the :doc:`kspace_style <kspace_style>` command.  If the
 variable has a value of 1.0, then the solver is unaltered.
 
@@ -373,17 +372,17 @@ with equal-style variables.  The new value is assigned to the
 corresponding attribute for all atoms in the fix group.
 
 If the atom parameter is *diameter* and per-atom density and per-atom
-mass are defined for particles (e.g. :doc:`atom_style granular
+mass are defined for particles (e.g., :doc:`atom_style granular
 <atom_style>`), then the mass of each particle is, by default, also
 changed when the diameter changes. The mass is set from the particle
 volume for 3d systems (density is assumed to stay constant). For 2d,
 the default is for LAMMPS to model particles with a radius attribute
 as spheres. However, if the atom parameter is *diameter/disc*, then the
 mass is set from the particle area (the density is assumed to be in
-mass/distance^2 units). The mass of the particle may also be kept constant
-if the *mass* keyword is set to *no*. This can be useful to account for
-diameter changes that do not involve mass changes, e.g., thermal expansion.
-
+mass/distance\ :math:`^2` units). The mass of the particle may also be kept
+constant if the *mass* keyword is set to *no*. This can be useful to account
+for diameter changes that do not involve mass changes (e.g., thermal
+expansion).
 
 For example, these commands would shrink the diameter of all granular
 particles in the "center" group from 1.0 to 0.1 in a linear fashion
@@ -405,11 +404,11 @@ their original values at the end of the last restarted run.
 
 Note that all the parameters changed by this fix are written into a
 restart file in their current changed state.  A new restarted
-simulation does not know their original time=0 values, unless the
+simulation does not know the original time=0 values, unless the
 input script explicitly resets the parameters (after the restart file
-is read), to their original values.
+is read) to the original values.
 
-Also note, that the time-dependent variable(s) used in the restart
+Also note that the time-dependent variable(s) used in the restart
 script should typically be written as a function of time elapsed since
 the original simulation began.
 
@@ -430,8 +429,8 @@ the one used in the original script.
 
 In a restarted run, if the *reset* keyword is set to *yes*, and the
 run ends in this script (as opposed to just writing more restart
-files, parameters will be restored to the values they were at the
-beginning of the run command in the restart script.  Which as
+files), parameters will be restored to the values they were at the
+beginning of the run command in the restart script, which as
 explained above, may or may not be the original values of the
 parameters.  Again, an exception is if the *atom* keyword is being
 used with *reset yes* (in all the runs). In that case, the original
diff --git a/doc/src/fix_adapt_fep.rst b/doc/src/fix_adapt_fep.rst
index affb893117..2f8a1a9475 100644
--- a/doc/src/fix_adapt_fep.rst
+++ b/doc/src/fix_adapt_fep.rst
@@ -6,7 +6,7 @@ fix adapt/fep command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID adapt/fep N attribute args ... keyword value ...
 
@@ -19,7 +19,7 @@ Syntax
   .. parsed-literal::
 
        *pair* args = pstyle pparam I J v_name
-         pstyle = pair style name, e.g. lj/cut
+         pstyle = pair style name (e.g., lj/cut)
          pparam = parameter to adapt over time
          I,J = type pair(s) to set parameter for
          v_name = variable with name that calculates value of pparam
@@ -66,12 +66,12 @@ Change or adapt one or more specific simulation attributes or settings
 over time as a simulation runs.
 
 This is an enhanced version of the :doc:`fix adapt <fix_adapt>` command
-with two differences,
+with two differences:
 
 * It is possible to modify the charges of chosen atom types only,
   instead of scaling all the charges in the system.
-* There is a new option *after* for better compatibility with "fix
-  ave/time".
+* There is a new option *after* for better compatibility with
+  :doc:`fix ave/time <fix_ave_time>`.
 
 This version is suited for free energy calculations using
 :doc:`compute ti <compute_ti>` or :doc:`compute fep <compute_fep>`.
@@ -92,8 +92,8 @@ If the *scale* keyword is set to *no*, then the value the parameter is
 set to will be whatever the variable generates.  If the *scale*
 keyword is set to *yes*, then the value of the altered parameter will
 be the initial value of that parameter multiplied by whatever the
-variable generates.  I.e. the variable is now a "scale factor" applied
-in (presumably) a time-varying fashion to the parameter.  Internally,
+variable generates (i.e., the variable is now a "scale factor" applied
+in (presumably) a time-varying fashion to the parameter).  Internally,
 the parameters themselves are actually altered; make sure you use the
 *reset yes* option if you want the parameters to be restored to their
 initial values after the run.
@@ -115,7 +115,7 @@ overrides the parameters.
 
 The *pstyle* argument is the name of the pair style.  If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is used, *pstyle* should be
 a sub-style name.  For example, *pstyle* could be specified as "soft"
-or "lubricate".  The *pparam* argument is the name of the parameter to
+or "lubricate."  The *pparam* argument is the name of the parameter to
 change.  This is the current list of pair styles and parameters that
 can be varied by this fix.  See the doc pages for individual pair
 styles and their energy formulas for the meaning of these parameters:
@@ -188,7 +188,7 @@ styles and their energy formulas for the meaning of these parameters:
 
 Note that for many of the potentials, the parameter that can be varied
 is effectively a prefactor on the entire energy expression for the
-potential, e.g. the lj/cut epsilon.  The parameters listed as "scale"
+potential (e.g., the lj/cut epsilon).  The parameters listed as "scale"
 are exactly that, since the energy expression for the
 :doc:`coul/cut <pair_coul>` potential (for example) has no labeled
 prefactor in its formula.  To apply an effective prefactor to some
@@ -204,23 +204,23 @@ specified, but are ignored.
 
 Similar to the :doc:`pair_coeff command <pair_coeff>`, I and J can be
 specified in one of two ways.  Explicit numeric values can be used for
-each, as in the first example above.  I <= J is required.  LAMMPS sets
+each, as in the first example above.  :math:`I \le J` is required.  LAMMPS sets
 the coefficients for the symmetric J,I interaction to the same values.
 
 A wild-card asterisk can be used in place of or in conjunction with
-the I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the
-number of atom types, then an asterisk with no numeric values means
-all types from 1 to N.  A leading asterisk means all types from 1 to n
-(inclusive).  A trailing asterisk means all types from n to N
+the :math:`I,J` arguments to set the coefficients for multiple pairs of atom
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n."  If :math:`N` is
+the number of atom types, then an asterisk with no numeric values means
+all types from 1 to :math:`N`.  A leading asterisk means all types from 1 to n
+(inclusive).  A trailing asterisk means all types from m to :math:`N`
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
+(inclusive).  Note that only type pairs with :math:`I \le J` are considered; if
+asterisks imply type pairs where :math:`J < I`, they are ignored.
 
-IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is being used, then the *pstyle* will
-be a sub-style name.  You must specify I,J arguments that correspond
-to type pair values defined (via the :doc:`pair_coeff <pair_coeff>`
-command) for that sub-style.
+IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is
+being used, then the *pstyle* will be a sub-style name.  You must specify
+:math:`I,J` arguments that correspond to type pair values defined (via the
+:doc:`pair_coeff <pair_coeff>` command) for that sub-style.
 
 The *v_name* argument for keyword *pair* is the name of an
 :doc:`equal-style variable <variable>` which will be evaluated each time
@@ -232,8 +232,7 @@ simulation box parameters and timestep and elapsed time.  Thus it is
 easy to specify parameters that change as a function of time or span
 consecutive runs in a continuous fashion.  For the latter, see the
 *start* and *stop* keywords of the :doc:`run <run>` command and the
-*elaplong* keyword of :doc:`thermo_style custom <thermo_style>` for
-details.
+*elaplong* keyword of :doc:`thermo_style custom <thermo_style>` for details.
 
 For example, these commands would change the prefactor coefficient of
 the :doc:`pair_style soft <pair_soft>` potential from 10.0 to 30.0 in a
@@ -247,7 +246,7 @@ linear fashion over the course of a simulation:
 ----------
 
 The *kspace* keyword used the specified variable as a scale factor on
-the energy, forces, virial calculated by whatever K-Space solver is
+the energy, forces, virial calculated by whatever :math:`k`-space solver is
 defined by the :doc:`kspace_style <kspace_style>` command.  If the
 variable has a value of 1.0, then the solver is unaltered.
 
@@ -263,8 +262,8 @@ current list of atom parameters that can be varied by this fix:
 * charge = charge on particle
 * diameter = diameter of particle
 
-The *I* argument indicates which atom types are affected. A wild-card
-asterisk can be used in place of or in conjunction with the I argument
+The :math:`I` argument indicates which atom types are affected. A wild-card
+asterisk can be used in place of or in conjunction with the :math:`I` argument
 to set the coefficients for multiple atom types.
 
 The *v_name* argument of the *atom* keyword is the name of an
@@ -276,9 +275,9 @@ variables.  The new value is assigned to the corresponding attribute
 for all atoms in the fix group.
 
 If the atom parameter is *diameter* and per-atom density and per-atom
-mass are defined for particles (e.g. :doc:`atom_style granular <atom_style>`), then the mass of each particle is also
-changed when the diameter changes (density is assumed to stay
-constant).
+mass are defined for particles (e.g., :doc:`atom_style granular <atom_style>`),
+then the mass of each particle is also changed when the diameter changes
+(density is assumed to stay constant).
 
 For example, these commands would shrink the diameter of all granular
 particles in the "center" group from 1.0 to 0.1 in a linear fashion
@@ -297,11 +296,14 @@ parameters on the outermost rRESPA level.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
+No information about this fix is written to
+:doc:`binary restart files <restart>`.
+None of the :doc:`fix_modify <fix_modify>` options
 are relevant to this fix.  No global or per-atom quantities are stored
 by this fix for access by various :doc:`output commands <Howto_output>`.
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
@@ -310,7 +312,8 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute fep <compute_fep>`, :doc:`fix adapt <fix_adapt>`, :doc:`compute ti <compute_ti>`, :doc:`pair_style \*/soft <pair_fep_soft>`
+:doc:`compute fep <compute_fep>`, :doc:`fix adapt <fix_adapt>`,
+:doc:`compute ti <compute_ti>`, :doc:`pair_style \*/soft <pair_fep_soft>`
 
 Default
 """""""
diff --git a/doc/src/fix_addforce.rst b/doc/src/fix_addforce.rst
index 15f433f520..8734593b58 100644
--- a/doc/src/fix_addforce.rst
+++ b/doc/src/fix_addforce.rst
@@ -6,7 +6,7 @@ fix addforce command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID addforce fx fy fz keyword value ...
 
@@ -24,7 +24,7 @@ Syntax
   .. parsed-literal::
 
        *every* value = Nevery
-         Nevery = add force every this many timesteps
+         Nevery = add force every this many time steps
        *region* value = region-ID
          region-ID = ID of region atoms must be in to have added force
        *energy* value = v_name
@@ -42,31 +42,31 @@ Examples
 Description
 """""""""""
 
-Add fx,fy,fz to the corresponding component of force for each atom in
-the group.  This command can be used to give an additional push to
+Add :math:`(f_x,f_y,f_z)` to the corresponding component of the force for each
+atom in the group.  This command can be used to give an additional push to
 atoms in a simulation, such as for a simulation of Poiseuille flow in
 a channel.
 
-Any of the 3 quantities defining the force components can be specified
-as an equal-style or atom-style :doc:`variable <variable>`, namely *fx*,
-*fy*, *fz*\ .  If the value is a variable, it should be specified as
-v_name, where name is the variable name.  In this case, the variable
-will be evaluated each timestep, and its value(s) used to determine
-the force component.
+Any of the three quantities defining the force components, namely :math:`f_x`,
+:math:`f_y`, and :math:`f_z`, can be specified as an equal-style or atom-style
+:doc:`variable <variable>`.  If the value is a variable, it should be specified
+as v_name, where name is the variable name.  In this case, the variable
+will be evaluated each time step, and its value(s) will be used to determine
+the force component(s).
 
 Equal-style variables can specify formulas with various mathematical
-functions, and include :doc:`thermo_style <thermo_style>` command
-keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent force field.
+functions and include :doc:`thermo_style <thermo_style>` command
+keywords for the simulation box parameters, time step, and elapsed time.
+Thus, it is easy to specify a time-dependent force field.
 
 Atom-style variables can specify the same formulas as equal-style
 variables but can also include per-atom values, such as atom
-coordinates.  Thus it is easy to specify a spatially-dependent force
+coordinates.  Thus, it is easy to specify a spatially-dependent force
 field with optional time-dependence as well.
 
 If the *every* keyword is used, the *Nevery* setting determines how
 often the forces are applied.  The default value is 1, for every
-timestep.
+time step.
 
 If the *region* keyword is used, the atom must also be in the
 specified geometric :doc:`region <region>` in order to have force added
@@ -83,10 +83,14 @@ potential energy to formulate a self-consistent minimization problem
 (see below).
 
 The *energy* keyword is not allowed if the added force is a constant
-vector F = (fx,fy,fz), with all components defined as numeric
+vector :math:`\vec F = (f_x,f_y,f_z)`, with all components defined as numeric
 constants and not as variables.  This is because LAMMPS can compute
-the energy for each atom directly as E = -x dot F = -(x\*fx + y\*fy +
-z\*fz), so that -Grad(E) = F.
+the energy for each atom directly as
+
+.. math::
+   E = -\vec x \cdot \vec F = -(x f_x + y f_y + z f_z),
+
+so that :math:`-\vec\nabla E = \vec F`.
 
 The *energy* keyword is optional if the added force is defined with
 one or more variables, and if you are performing dynamics via the
@@ -98,16 +102,16 @@ one or more variables, and you are performing energy minimization via
 the "minimize" command.  The keyword specifies the name of an
 atom-style :doc:`variable <variable>` which is used to compute the
 energy of each atom as function of its position.  Like variables used
-for *fx*, *fy*, *fz*, the energy variable is specified as v_name,
-where name is the variable name.
+for :math:`f_x`, :math:`f_y`, :math:`f_z`, the energy variable is specified as
+v_name, where name is the variable name.
 
 Note that when the *energy* keyword is used during an energy
 minimization, you must insure that the formula defined for the
 atom-style :doc:`variable <variable>` is consistent with the force
-variable formulas, i.e. that -Grad(E) = F.  For example, if the force
-were a spring-like F = kx, then the energy formula should be E =
--0.5kx\^2.  If you don't do this correctly, the minimization will not
-converge properly.
+variable formulas (i.e., that :math:`-\vec\nabla E = \vec F`).
+For example, if the force were a spring-like, :math:`\vec F = -k\vec x`, then
+the energy formula should be :math:`E = \frac12 kx^2`.  If you do not do this
+correctly, the minimization will not converge properly.
 
 ----------
 
@@ -128,8 +132,8 @@ the global potential energy of the system as part of
 this fix is :doc:`fix_modify energy no <fix_modify>`.  Note that this
 energy is a fictitious quantity but is needed so that the
 :doc:`minimize <minimize>` command can include the forces added by
-this fix in a consistent manner.  I.e. there is a decrease in
-potential energy when atoms move in the direction of the added force.
+this fix in a consistent manner (i.e., there is a decrease in
+potential energy when atoms move in the direction of the added force).
 
 The :doc:`fix_modify <fix_modify>` *virial* option is supported by
 this fix to add the contribution due to the added forces on atoms to
@@ -144,12 +148,12 @@ fix. This allows to set at which level of the :doc:`r-RESPA
 <run_style>` integrator the fix is adding its forces. Default is the
 outermost level.
 
-This fix computes a global scalar and a global 3-vector of forces,
+This fix computes a global scalar and a global three-vector of forces,
 which can be accessed by various :doc:`output commands
 <Howto_output>`.  The scalar is the potential energy discussed above.
 The vector is the total force on the group of atoms before the forces
 on individual atoms are changed by the fix.  The scalar and vector
-values calculated by this fix are "extensive".
+values calculated by this fix are "extensive."
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
@@ -157,7 +161,7 @@ the :doc:`run <run>` command.
 The forces due to this fix are imposed during an energy minimization,
 invoked by the :doc:`minimize <minimize>` command.  You should not
 specify force components with a variable that has time-dependence for
-use with a minimizer, since the minimizer increments the timestep as
+use with a minimizer, since the minimizer increments the time step as
 the iteration count during the minimization.
 
 .. note::
diff --git a/doc/src/fix_addtorque.rst b/doc/src/fix_addtorque.rst
index 73af4ae571..e90e70a8d3 100644
--- a/doc/src/fix_addtorque.rst
+++ b/doc/src/fix_addtorque.rst
@@ -6,7 +6,7 @@ fix addtorque command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID addtorque Tx Ty Tz
 
@@ -30,13 +30,13 @@ Add a set of forces to each atom in
 the group such that:
 
 * the components of the total torque applied on the group (around its
-  center of mass) are Tx,Ty,Tz
+  center of mass) are :math:`T_x`, :math:`T_y`, and :math:`T_z`
 * the group would move as a rigid body in the absence of other
   forces.
 
 This command can be used to drive a group of atoms into rotation.
 
-Any of the 3 quantities defining the torque components can be specified
+Any of the three quantities defining the torque components can be specified
 as an equal-style :doc:`variable <variable>`, namely *Tx*,
 *Ty*, *Tz*\ .  If the value is a variable, it should be specified as
 v_name, where name is the variable name.  In this case, the variable
@@ -53,7 +53,8 @@ time.  Thus it is easy to specify a time-dependent torque.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to
+:doc:`binary restart files <restart>`.
 
 The :doc:`fix_modify <fix_modify>` *energy* option is supported by
 this fix to add the potential "energy" inferred by the added torques
@@ -62,8 +63,8 @@ to the global potential energy of the system as part of
 this fix is :doc:`fix_modify energy no <fix_modify>`.  Note that this
 is a fictitious quantity but is needed so that the :doc:`minimize
 <minimize>` command can include the forces added by this fix in a
-consistent manner.  I.e. there is a decrease in potential energy when
-atoms move in the direction of the added forces.
+consistent manner (i.e., there is a decrease in potential energy when
+atoms move in the direction of the added forces).
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by
 this fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
@@ -74,7 +75,7 @@ accessed by various :doc:`output commands <Howto_output>`.  The scalar
 is the potential energy discussed above.  The vector is the total
 torque on the group of atoms before the forces on individual atoms are
 changed by the fix.  The scalar and vector values calculated by this
-fix are "extensive".
+fix are "extensive."
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
@@ -99,9 +100,9 @@ invoked by the :doc:`minimize <minimize>` command.
 Restrictions
 """"""""""""
 
-This fix is part of the EXTRA-FIX package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package
-<Build_package>` page for more info.
+This fix is part of the EXTRA-FIX package.  It is only enabled if LAMMPS was
+built with that package.  See the :doc:`Build package <Build_package>` page for
+more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/fix_amoeba_bitorsion.rst b/doc/src/fix_amoeba_bitorsion.rst
index 74b3aced49..ebfcf7ad40 100644
--- a/doc/src/fix_amoeba_bitorsion.rst
+++ b/doc/src/fix_amoeba_bitorsion.rst
@@ -6,7 +6,7 @@ fix amoeba/bitorsion command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ameoba/bitorsion filename
 
@@ -55,8 +55,8 @@ should have a line like this in its header section:
 
    N bitorsions
 
-where N is the number of bitorsion 5-body interactions.  It should
-also have a section in the body of the data file like this with N
+where :math:`N` is the number of bitorsion 5-body interactions.  It should
+also have a section in the body of the data file like this with :math:`N`
 lines:
 
 .. parsed-literal::
@@ -68,7 +68,7 @@ lines:
           [...]
           N       3     314     315     317      318    330
 
-The first column is an index from 1 to N to enumerate the bitorsion
+The first column is an index from 1 to :math:`N` to enumerate the bitorsion
 5-atom tuples; it is ignored by LAMMPS.  The second column is the
 *type* of the interaction; it is an index into the bitorsion force
 field file.  The remaining 5 columns are the atom IDs of the atoms in
@@ -124,7 +124,7 @@ setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
 This fix computes a global scalar which can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar is the potential
 energy discussed above.  The scalar value calculated by this fix is
-"extensive".
+"extensive."
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst
index 9653807143..e20324fa0d 100644
--- a/doc/src/fix_amoeba_pitorsion.rst
+++ b/doc/src/fix_amoeba_pitorsion.rst
@@ -6,7 +6,7 @@ fix amoeba/pitorsion command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ameoba/pitorsion
 
@@ -29,14 +29,16 @@ Description
 This command enables 6-body pitorsion interactions to be added to
 simulations which use the AMOEBA and HIPPO force fields.  It matches
 how the Tinker MD code computes its pitorsion interactions for the
-AMOEBA and HIPPO force fields.  See the :doc:`Howto amoeba
-<Howto_amoeba>` doc page for more information about the implementation
-of AMOEBA and HIPPO in LAMMPS.
+AMOEBA and HIPPO force fields.  See the :doc:`Howto amoeba <Howto_amoeba>`
+doc page for more information about the implementation of AMOEBA and HIPPO in
+LAMMPS.
 
 Pitorsion interactions add additional potential energy contributions
-to 6-tuples of atoms IJKLMN which have a bond between atoms K and L,
-where both K and L are additionally bonded to exactly two other atoms.
-Namely K is also bonded to I and J.  And L is also bonded to M and N.
+to 6-tuples of atoms :math:`IJKLMN` that have a bond between atoms
+:math:`K` and :math:`L`, where both :math:`K` and :math:`L` are additionally
+bonded to exactly two other atoms. Namely, :math:`K` is also bonded to
+:math:`I` and :math:`J`, and :math:`L` is also bonded to :math:`M` and
+:math:`N`.
 
 The examples/amoeba directory has a sample input script and data file
 for ubiquitin, which illustrates use of the fix amoeba/pitorsion
@@ -47,7 +49,7 @@ file that contains a listing of pitorsion interactions.
 
 The data file read by the :doc:`read_data <read_data>` command must
 contain the topology of all the pitorsion interactions, similar to the
-topology data for bonds, angles, dihedrals, etc.  Specifically it
+topology data for bonds, angles, dihedrals, etc.  Specifically, it
 should have two lines like these in its header section:
 
 .. parsed-literal::
@@ -55,9 +57,9 @@ should have two lines like these in its header section:
    M pitorsion types
    N pitorsions
 
-where N is the number of pitorsion 5-body interactions and M is the
-number of pitorsion types.  It should also have two sections in the body
-of the data file like these with M and N lines each:
+where :math:`N` is the number of pitorsion 5-body interactions and :math:`M` is
+the number of pitorsion types.  It should also have two sections in the body
+of the data file like these with :math:`M` and :math:`N` lines each:
 
 .. parsed-literal::
 
@@ -77,11 +79,11 @@ of the data file like these with M and N lines each:
           [...]
           N       3     314     315     317      318    330
 
-For PiTorsion Coeffs, the first column is an index from 1 to M to
+For PiTorsion Coeffs, the first column is an index from 1 to :math:`M` to
 enumerate the pitorsion types.  The second column is the single
 prefactor coefficient needed for each type.
 
-For PiTorsions, the first column is an index from 1 to N to enumerate
+For PiTorsions, the first column is an index from 1 to :math:`N` to enumerate
 the pitorsion 5-atom tuples; it is ignored by LAMMPS.  The second
 column is the "type" of the interaction; it is an index into the
 PiTorsion Coeffs.  The remaining 5 columns are the atom IDs of the
@@ -90,8 +92,8 @@ atoms in the two 4-atom dihedrals that overlap to create the pitorsion
 
 Note that the *pitorsion types* and *pitorsions* and *PiTorsion
 Coeffs* and *PiTorsions* keywords for the header and body sections of
-the data file match those specified in the :doc:`read_data
-<read_data>` command following the data file name.
+the data file match those specified in the :doc:`read_data <read_data>`
+command following the data file name.
 
 The data file should be generated by using the
 tools/tinker/tinker2lmp.py conversion script which creates a LAMMPS
@@ -136,7 +138,7 @@ setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
 This fix computes a global scalar which can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar is the potential
 energy discussed above.  The scalar value calculated by this fix is
-"extensive".
+"extensive."
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
@@ -161,8 +163,8 @@ Restrictions
 """"""""""""
 
 To function as expected this fix command must be issued *before* a
-:doc:`read_data <read_data>` command but *after* a :doc:`read_restart
-<read_restart>` command.
+:doc:`read_data <read_data>` command but *after* a
+:doc:`read_restart <read_restart>` command.
 
 This fix can only be used if LAMMPS was built with the AMOEBA package.
 See the :doc:`Build package <Build_package>` page for more info.
diff --git a/doc/src/fix_append_atoms.rst b/doc/src/fix_append_atoms.rst
index c175fa429f..7c52d9b431 100644
--- a/doc/src/fix_append_atoms.rst
+++ b/doc/src/fix_append_atoms.rst
@@ -6,7 +6,7 @@ fix append/atoms command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID append/atoms face ... keyword value ...
 
@@ -66,7 +66,7 @@ specific basis atoms as they are created.  See the
 defined for the unit cell of the lattice.  By default, all created
 atoms are assigned type = 1 unless this keyword specifies differently.
 
-The *size* keyword defines the size in z of the chunk of material to
+The *size* keyword defines the size in :math:`z` of the chunk of material to
 be added.
 
 The *random* keyword will give the atoms random displacements around
@@ -79,7 +79,8 @@ measured from zhi and is set with the *extent* argument.
 The *units* keyword determines the meaning of the distance units used
 to define a wall position, but only when a numeric constant is used.
 A *box* value selects standard distance units as defined by the
-:doc:`units <units>` command, e.g. Angstroms for units = real or metal.
+:doc:`units <units>` command (e.g., :math:`\mathrm{\mathring A}`
+for units = real or metal.
 A *lattice* value means the distance units are in lattice spacings.
 The :doc:`lattice <lattice>` command must have been previously used to
 define the lattice spacings.
@@ -89,17 +90,21 @@ define the lattice spacings.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
+No information about this fix is written to
+:doc:`binary restart files <restart>`.  None of the
+:doc:`fix_modify <fix_modify>` options
 are relevant to this fix.  No global or per-atom quantities are stored
 by this fix for access by various :doc:`output commands <Howto_output>`.
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
 
 This fix style is part of the SHOCK package.  It is only enabled if
-LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package. See the
+:doc:`Build package <Build_package>` page for more info.
 
 The boundary on which atoms are added with append/atoms must be
 shrink/minimum.  The opposite boundary may be any boundary type other
diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py
index 6e611f9f74..116cdb7388 100644
--- a/doc/utils/sphinx-config/LAMMPSLexer.py
+++ b/doc/utils/sphinx-config/LAMMPSLexer.py
@@ -6,7 +6,7 @@ LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "atom_style",
 "clear", "comm_modify", "comm_style",
 "compute_modify", "create_atoms", "create_bonds", "create_box", "delete_atoms",
 "delete_bonds", "dielectric", "dihedral_coeff", "dihedral_style", "dimension",
-"displace_atoms", "dump_modify", "dynamical_matrix", "echo",
+"displace_atoms", "dump_modify", "dynamical_matrix", "echo", "elif", "else",
 "fix_modify", "group2ndx", "hyper", "if", "improper_coeff",
 "improper_style", "include", "info", "jump", "kim",
 "kspace_modify", "kspace_style", "label", "lattice",
@@ -16,8 +16,8 @@ LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "atom_style",
 "partition", "prd", "print", "processors", "python", "quit", "read_data",
 "read_dump", "read_restart", "replicate", "rerun", "reset_ids",
 "reset_timestep", "restart", "run", "run_style", "server", "set", "shell",
-"special_bonds", "suffix", "tad", "temper", "temper/grem", "temper/npt",
-"thermo", "thermo_modify", "thermo_style", "then", "third_order", "timer", "timestep",
+"special_bonds", "suffix", "tad", "temper", "temper/grem", "temper/npt", "then",
+"thermo", "thermo_modify", "thermo_style", "third_order", "timer", "timestep",
 "units", "velocity", "write_coeff",
 "write_data", "write_restart")
 

From ced73080b81637728f875037164d057d7ae87155 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Sep 2022 03:59:34 -0400
Subject: [PATCH 411/443] more dump_modify tests

---
 unittest/formats/test_dump_atom.cpp | 52 +++++++++++++++++++++++++++--
 1 file changed, 50 insertions(+), 2 deletions(-)

diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index 9fce211b7a..c38d8438ca 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -703,6 +703,54 @@ TEST_F(DumpAtomTest, binary_write_dump)
 // dump_modify
 //-------------------------------------------------------------------------------------------------
 
+TEST_F(DumpAtomTest, delay)
+{
+    auto dump_file = dump_filename("delay");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id delay 20");
+    command("run 50 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"20", "30", "40", "50"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
+TEST_F(DumpAtomTest, colname)
+{
+    auto dump_file = dump_filename("colname");
+    BEGIN_HIDE_OUTPUT();
+    command("group one id 1");
+    command("dump id one atom 10 " + dump_file);
+    command("run 5 post no");
+    command("dump_modify id colname id AtomID colname 3 x-scaled colname -1 z-scaled");
+    command("run 10 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "ATOMS id type xs ys zs");
+    expected = {"1 1 0 0 0"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    values   = extract_items(dump_file, "ATOMS AtomID type x-scaled ys z-scaled");
+    expected = {"1 1 0 0 0"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
 TEST_F(DumpAtomTest, units_time)
 {
     auto dump_file = dump_filename("units_time");
@@ -720,13 +768,13 @@ TEST_F(DumpAtomTest, units_time)
     expected = {"0", "0.05", "0.1", "0.15", "0.25", "0.35", "0.45"};
     ASSERT_EQ(values.size(), expected.size());
     for (int i = 0; i < expected.size(); ++i)
-        EXPECT_THAT(values[i], Eq(expected[i]));
+        ASSERT_THAT(values[i], Eq(expected[i]));
 
     values   = extract_items(dump_file, "UNITS");
     expected = {"lj"};
     ASSERT_EQ(values.size(), expected.size());
     for (int i = 0; i < expected.size(); ++i)
-        EXPECT_THAT(values[i], Eq(expected[i]));
+        ASSERT_THAT(values[i], Eq(expected[i]));
 
     delete_file(dump_file);
 }

From 4cff211a5e91532fc68d3fce77e3ef0721f74d66 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 1 Sep 2022 09:53:57 -0600
Subject: [PATCH 412/443] clarify dump doc page meaning Nevery = N

---
 doc/src/dump.rst | 51 ++++++++++++++++++++++++++++--------------------
 1 file changed, 30 insertions(+), 21 deletions(-)

diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index bd57ef0353..13332e2bc3 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -62,7 +62,7 @@ Syntax
 * ID = user-assigned name for the dump
 * group-ID = ID of the group of atoms to be dumped
 * style = *atom* or *atom/gz* or *atom/zstd* or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml*
-* N = dump every this many timesteps
+* N = dump on timesteps which are a multiple of N
 * file = name of file to write dump info to
 * args = list of arguments for a particular style
 
@@ -176,14 +176,15 @@ Examples
 Description
 """""""""""
 
-Dump a snapshot of atom quantities to one or more files every :math:`N`
-timesteps in one of several styles.  The *image* and *movie* styles are
-the exception: the *image* style renders a JPG, PNG, or PPM image file
-of the atom configuration every :math:`N` timesteps while the *movie* style
-combines and compresses them into a movie file; both are discussed in
-detail on the :doc:`dump image <dump_image>` page.  The timesteps on
-which dump output is written can also be controlled by a variable.
-See the :doc:`dump_modify every <dump_modify>` command.
+Dump a snapshot of atom quantities to one or more files once every
+:math:`N` timesteps in one of several styles.  The *image* and *movie*
+styles are the exception: the *image* style renders a JPG, PNG, or PPM
+image file of the atom configuration every :math:`N` timesteps while
+the *movie* style combines and compresses them into a movie file; both
+are discussed in detail on the :doc:`dump image <dump_image>` page.
+The timesteps on which dump output is written can also be controlled
+by a variable.  See the :doc:`dump_modify every <dump_modify>`
+command.
 
 Only information for atoms in the specified group is dumped.  The
 :doc:`dump_modify thresh and region and refresh <dump_modify>` commands
@@ -485,21 +486,29 @@ popular molecular viewing program.
 
 ----------
 
-Dumps are performed on timesteps that are a multiple of :math:`N` (including
-timestep 0) and on the last timestep of a minimization if the
-minimization converges.  Note that this means a dump will not be
+Dumps are performed on timesteps that are a multiple of :math:`N`
+(including timestep 0) and on the last timestep of a minimization if
+the minimization converges.  Note that this means a dump will not be
 performed on the initial timestep after the dump command is invoked,
-if the current timestep is not a multiple of :math:`N`.  This behavior can be
-changed via the :doc:`dump_modify first <dump_modify>` command, which
-can also be useful if the dump command is invoked after a minimization
-ended on an arbitrary timestep.  :math:`N` can be changed between runs by
-using the :doc:`dump_modify every <dump_modify>` command (not allowed
-for *dcd* style).  The :doc:`dump_modify every <dump_modify>` command
-also allows a variable to be used to determine the sequence of
-timesteps on which dump files are written.  In this mode a dump on the
-first timestep of a run will also not be written unless the
+if the current timestep is not a multiple of :math:`N`.  This behavior
+can be changed via the :doc:`dump_modify first <dump_modify>` command,
+which can also be useful if the dump command is invoked after a
+minimization ended on an arbitrary timestep.
+
+The value of :math:`N` can be changed between runs by using the
+:doc:`dump_modify every <dump_modify>` command (not allowed for *dcd*
+style).  The :doc:`dump_modify every <dump_modify>` command also
+allows a variable to be used to determine the sequence of timesteps on
+which dump files are written.  In this mode a dump on the first
+timestep of a run will also not be written unless the
 :doc:`dump_modify first <dump_modify>` command is used.
 
+If you instead want to dump snapshots based on simulation time (in
+time units of the :doc:`units` command), the :doc:`dump_modify
+every/time <dump_modify>` command can be used.  This can be useful
+when the timestep size varies during a simulation run, e.g. by use of
+the :doc:`fix dt/reset <fix_dt_reset>` command.
+
 The specified filename determines how the dump file(s) is written.
 The default is to write one large text file, which is opened when the
 dump command is invoked and closed when an :doc:`undump <undump>`

From 566ea864b898e2f8e717d930476adf72156b7016 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 1 Sep 2022 10:01:08 -0600
Subject: [PATCH 413/443] clarify dump_modify doc page meaning for every and
 every/time

---
 doc/src/dump_modify.rst | 26 +++++++++++++++++---------
 1 file changed, 17 insertions(+), 9 deletions(-)

diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst
index d3611e0ba9..b791395259 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -35,10 +35,10 @@ Syntax
        *element* args = E1 E2 ... EN, where N = # of atom types
          E1,...,EN = element name (e.g., C or Fe or Ga)
        *every* arg = N
-         N = dump every this many timesteps
+         N = dump on timesteps which are a multiple of N
          N can be a variable (see below)
        *every/time* arg = Delta
-         Delta = dump every this interval in simulation time (time units)
+         Delta = dump once every Delta interval of simulation time (time units)
          Delta can be a variable (see below)
        *fileper* arg = Np
          Np = write one file for every this many processors
@@ -207,13 +207,10 @@ will be accepted.
 ----------
 
 The *every* keyword can be used with any dump style except the *dcd*
-and *xtc* styles.  It does two things.  It specifies that the interval
-between dump snapshots will be set in timesteps, which is the default
-if the *every* or *every/time* keywords are not used.  See the
-*every/time* keyword for how to specify the interval in simulation
-time, i.e. in time units of the :doc:`units <units>` command.  The
-*every* keyword also sets the interval value, which overrides the dump
-frequency originally specified by the :doc:`dump <dump>` command.
+and *xtc* styles.  It specifies that the output of dump snapshots will
+now be performed on timesteps which are a multiple of a new :math:`N`
+value, This overrides the dump frequency originally specified by the
+:doc:`dump <dump>` command.
 
 The *every* keyword can be specified in one of two ways.  It can be a
 numeric value in which case it must be > 0.  Or it can be an
@@ -273,6 +270,17 @@ in file tmp.times:
 
 ----------
 
+The *every/time* keyword can be used with any dump style except the
+*dcd* and *xtc* styles.  It changes the frequency of dump snapshots
+from being based on the current timestep to being determined by
+elapsed simulation time, i.e. in time units of the :doc:`units
+<units>` command, and specifies *Delta* for the interval between
+snapshots.  This can be useful when the timestep size varies during a
+simulation run, e.g. by use of the :doc:`fix dt/reset <fix_dt_reset>`
+command.  The default is to perform output on timesteps which a
+multiples of specified timestep value :math:`N`; see the *every*
+keyword.
+
 The *every/time* keyword can be used with any dump style except the
 *dcd* and *xtc* styles.  It does two things.  It specifies that the
 interval between dump snapshots will be set in simulation time

From cfee2078f1babec13f1a041fb2b877b2892f3c39 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@outlook.com>
Date: Wed, 31 Aug 2022 22:28:28 -0600
Subject: [PATCH 414/443] Add coverity workflow

---
 .github/workflows/coverity.yml | 101 +++++++++++++++++++++++++++++++++
 1 file changed, 101 insertions(+)
 create mode 100644 .github/workflows/coverity.yml

diff --git a/.github/workflows/coverity.yml b/.github/workflows/coverity.yml
new file mode 100644
index 0000000000..7b5ebf9392
--- /dev/null
+++ b/.github/workflows/coverity.yml
@@ -0,0 +1,101 @@
+name: "Run Coverity Scan"
+
+on:
+  schedule:
+    - cron: "0 0 * * FRI"
+
+jobs:
+  analyze:
+    name: Analyze
+    if: ${{ github.repository == 'lammps/lammps' }}
+    runs-on: ubuntu-latest 
+    container:
+      image: lammps/buildenv:ubuntu20.04
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v3
+      with:
+        fetch-depth: 2
+
+    - name: Create Build and Download Folder
+      run: mkdir build download
+
+    - name: Cache Coverity
+      id: cache-coverity
+      uses: actions/cache@v3
+      with:
+        path: ./download/
+        key: ${{ runner.os }}-download-${{ hashFiles('**/coverity_tool.*') }}
+
+    - name: Download Coverity if necessary
+      if: steps.cache-coverity.outputs.cache-hit != 'true'
+      working-directory: download
+      run: |
+        wget -nv https://scan.coverity.com/download/linux64 --post-data "token=${{ secrets.COVERITY_TOKEN }}&project=LAMMPS" -O coverity_tool.tgz
+        wget -nv https://scan.coverity.com/download/linux64 --post-data "token=${{ secrets.COVERITY_TOKEN }}&project=LAMMPS&md5=1" -O coverity_tool.md5
+        echo " coverity_tool.tgz" >> coverity_tool.md5
+        md5sum -c coverity_tool.md5
+
+    - name: Setup Coverity
+      run: |
+        tar xzf download/coverity_tool.tgz
+        ln -s cov-analysis-linux64-* coverity
+
+    - name: Configure LAMMPS via CMake
+      shell: bash
+      working-directory: build
+      run: |
+        cmake \
+        -C ../cmake/presets/clang.cmake \
+        -C ../cmake/presets/most.cmake \
+        -C ../cmake/presets/kokkos-openmp.cmake \
+        -D CMAKE_BUILD_TYPE="RelWithDebug" \
+        -D CMAKE_TUNE_FLAGS="-Wall -Wextra -Wno-unused-result" \
+        -D BUILD_MPI=on \
+        -D BUILD_OMP=on \
+        -D BUILD_SHARED_LIBS=on \
+        -D LAMMPS_SIZES=SMALLBIG \
+        -D LAMMPS_EXCEPTIONS=off \
+        -D PKG_MESSAGE=on \
+        -D PKG_MPIIO=on \
+        -D PKG_ATC=on \
+        -D PKG_AWPMD=on \
+        -D PKG_BOCS=on \
+        -D PKG_EFF=on \
+        -D PKG_H5MD=on \
+        -D PKG_INTEL=on \
+        -D PKG_LATBOLTZ=on \
+        -D PKG_MANIFOLD=on \
+        -D PKG_MGPT=on \
+        -D PKG_ML-PACE=on \
+        -D PKG_ML-RANN=on \
+        -D PKG_MOLFILE=on \
+        -D PKG_NETCDF=on \
+        -D PKG_PTM=on \
+        -D PKG_QTB=on \
+        -D PKG_SMTBQ=on \
+        -D PKG_TALLY=on \
+        ../cmake
+
+    - name: Run Coverity Scan
+      shell: bash
+      working-directory: build
+      run: |
+        export PATH=$GITHUB_WORKSPACE/coverity/bin:$PATH
+        cov-build --dir cov-int cmake --build . --parallel 2
+
+    - name: Create tarball with scan results
+      shell: bash
+      working-directory: build
+      run: tar czf lammps.tgz cov-int
+
+    - name: Upload scan result to Coverity
+      shell: bash
+      run: |
+        curl --form token=${{ secrets.COVERITY_TOKEN }} \
+             --form email=${{ secrets.COVERITY_EMAIL }} \
+             --form file=@build/lammps.tgz \
+             --form version=${{ github.sha }} \
+             --form description="LAMMPS automated build" \
+             https://scan.coverity.com/builds?project=LAMMPS

From e0e4be187233b3d70e11d495cb6e58ae76e0bba4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Sep 2022 14:18:05 -0400
Subject: [PATCH 415/443] alternate workaround for hipcc/dpcpp fmtlib issue
 from upstream

---
 src/fmt/format.h | 15 +++------------
 1 file changed, 3 insertions(+), 12 deletions(-)

diff --git a/src/fmt/format.h b/src/fmt/format.h
index 12670a0b87..49b7fb6d3f 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -1312,17 +1312,6 @@ template <> struct float_info<double> {
   static const int shorter_interval_tie_upper_threshold = -77;
 };
 
-#if 1
-// LAMMPS workaround: Some LLVM based compilers (e.g. AMD's hipcc, Intel's dpcpp)
-// fail to match the following mixed 80/128-bit template below for "long double".
-// since they silently change long double to double. So we provide an explicit one.
-
-template <> struct float_info<long double> {
-  using carrier_uint = detail::uint128_t;
-  static const int exponent_bits = 15;
-};
-#endif
-
 // An 80- or 128-bit floating point number.
 template <typename T>
 struct float_info<T, enable_if_t<std::numeric_limits<T>::digits == 64 ||
@@ -1636,7 +1625,9 @@ auto snprintf_float(T value, int precision, float_specs specs,
 
 template <typename T>
 using convert_float_result =
-    conditional_t<std::is_same<T, float>::value || sizeof(T) == sizeof(double),
+    conditional_t<std::is_same<T, float>::value ||
+                      std::numeric_limits<T>::digits ==
+                          std::numeric_limits<double>::digits,
                   double, T>;
 
 template <typename T>

From 7bba3c516f6c5b0d32fa6e4b515bc1b2885eb2d1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Sep 2022 16:02:32 -0400
Subject: [PATCH 416/443] avoid excess string copy in auto loops

---
 src/ADIOS/dump_custom_adios.cpp | 2 +-
 src/MPIIO/dump_atom_mpiio.cpp   | 2 +-
 src/MPIIO/dump_custom_mpiio.cpp | 2 +-
 src/PLUGIN/plugin.cpp           | 2 +-
 src/dump.cpp                    | 2 +-
 src/dump_atom.cpp               | 2 +-
 src/dump_custom.cpp             | 2 +-
 src/dump_local.cpp              | 2 +-
 src/fix_ave_time.cpp            | 4 ++--
 src/thermo.cpp                  | 6 +++---
 10 files changed, 13 insertions(+), 13 deletions(-)

diff --git a/src/ADIOS/dump_custom_adios.cpp b/src/ADIOS/dump_custom_adios.cpp
index 211a550f5e..305f3d3032 100644
--- a/src/ADIOS/dump_custom_adios.cpp
+++ b/src/ADIOS/dump_custom_adios.cpp
@@ -219,7 +219,7 @@ void DumpCustomADIOS::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size())
       combined += keyword_user[icol];
diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp
index c275b387db..87ef2b0342 100644
--- a/src/MPIIO/dump_atom_mpiio.cpp
+++ b/src/MPIIO/dump_atom_mpiio.cpp
@@ -236,7 +236,7 @@ void DumpAtomMPIIO::init_style()
 
   int icol = 0;
   columns.clear();
-  for (auto item : utils::split_words(default_columns)) {
+  for (const auto &item : utils::split_words(default_columns)) {
     if (columns.size()) columns += " ";
     if (keyword_user[icol].size())
       columns += keyword_user[icol];
diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp
index 678ee3dadd..a5b2a681d3 100644
--- a/src/MPIIO/dump_custom_mpiio.cpp
+++ b/src/MPIIO/dump_custom_mpiio.cpp
@@ -207,7 +207,7 @@ void DumpCustomMPIIO::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size())
       combined += keyword_user[icol];
diff --git a/src/PLUGIN/plugin.cpp b/src/PLUGIN/plugin.cpp
index 6b11ac269f..5451cd31e2 100644
--- a/src/PLUGIN/plugin.cpp
+++ b/src/PLUGIN/plugin.cpp
@@ -448,7 +448,7 @@ int plugin_get_num_plugins()
 int plugin_find(const char *style, const char *name)
 {
   int i = 0;
-  for (auto entry : pluginlist) {
+  for (const auto &entry : pluginlist) {
     if ((strcmp(style, entry.style) == 0) && (strcmp(name, entry.name) == 0)) return i;
     ++i;
   }
diff --git a/src/dump.cpp b/src/dump.cpp
index 51dae8b131..247da8595a 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -1136,7 +1136,7 @@ void Dump::modify_params(int narg, char **arg)
     } else if (strcmp(arg[iarg],"colname") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify colname", error);
       if (strcmp(arg[iarg+1],"default") == 0) {
-        for (auto item : keyword_user) item.clear();
+        for (auto &item : keyword_user) item.clear();
         iarg += 2;
       } else {
         if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "dump_modify colname", error);
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index f52ba94f33..ef567abdb2 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -80,7 +80,7 @@ void DumpAtom::init_style()
 
   int icol = 0;
   columns.clear();
-  for (auto item : utils::split_words(default_columns)) {
+  for (const auto &item : utils::split_words(default_columns)) {
     if (columns.size()) columns += " ";
     if (keyword_user[icol].size()) columns += keyword_user[icol];
     else columns += item;
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 1e7ad367ec..2417a05c2c 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -241,7 +241,7 @@ void DumpCustom::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size()) combined += keyword_user[icol];
     else combined += item;
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index bf26890b05..b7a390a749 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -161,7 +161,7 @@ void DumpLocal::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size()) combined += keyword_user[icol];
     else combined += item;
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index 010170e149..1a437783e7 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -678,7 +678,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
       if (!yaml_header || overwrite) {
         yaml_header = true;
         fputs("keywords: ['Step', ", fp);
-        for (auto k : keyword) fmt::print(fp, "'{}', ", k);
+        for (const auto &k : keyword) fmt::print(fp, "'{}', ", k);
         fputs("]\ndata:\n", fp);
       }
       fmt::print(fp, "  - [{}, ", ntimestep);
@@ -900,7 +900,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
       if (!yaml_header || overwrite) {
         yaml_header = true;
         fputs("keywords: [", fp);
-        for (auto k : keyword) fmt::print(fp, "'{}', ", k);
+        for (const auto &k : keyword) fmt::print(fp, "'{}', ", k);
         fputs("]\ndata:\n", fp);
       }
       fmt::print(fp, "  {}:\n", ntimestep);
diff --git a/src/thermo.cpp b/src/thermo.cpp
index c4a914e3a3..518deab618 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -629,7 +629,7 @@ void Thermo::modify_params(int narg, char **arg)
     } else if (strcmp(arg[iarg], "colname") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify colname", error);
       if (strcmp(arg[iarg + 1], "default") == 0) {
-        for (auto item : keyword_user) item.clear();
+        for (auto &item : keyword_user) item.clear();
         iarg += 2;
       } else {
         if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "thermo_modify colname", error);
@@ -658,7 +658,7 @@ void Thermo::modify_params(int narg, char **arg)
         format_int_user.clear();
         format_bigint_user.clear();
         format_float_user.clear();
-        for (auto item : format_column_user) item.clear();
+        for (auto &item : format_column_user) item.clear();
         iarg += 2;
         continue;
       }
@@ -747,7 +747,7 @@ void Thermo::allocate()
 
   int i = 0;
   key2col.clear();
-  for (auto item : utils::split_words(line)) { key2col[item] = i++; }
+  for (const auto &item : utils::split_words(line)) { key2col[item] = i++; }
 }
 
 /* ----------------------------------------------------------------------

From d503e441ff84b38716ef003d4f00b3749fd84916 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Sep 2022 16:03:02 -0400
Subject: [PATCH 417/443] modernize accessor handling

---
 src/fix_ave_chunk.cpp | 74 ++++++++++++++++++-------------------------
 1 file changed, 31 insertions(+), 43 deletions(-)

diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index f3242cac54..9d378f2e0c 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -260,45 +260,36 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
 
   for (int i = 0; i < nvalues; i++) {
     if (which[i] == ArgInfo::COMPUTE) {
-      int icompute = modify->find_compute(ids[i]);
-      if (icompute < 0)
-        error->all(FLERR,"Compute ID for fix ave/chunk does not exist");
-      if (modify->compute[icompute]->peratom_flag == 0)
-        error->all(FLERR,"Fix ave/chunk compute does not "
-                   "calculate per-atom values");
-      if (argindex[i] == 0 &&
-          modify->compute[icompute]->size_peratom_cols != 0)
-        error->all(FLERR,"Fix ave/chunk compute does not "
-                   "calculate a per-atom vector");
-      if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0)
-        error->all(FLERR,"Fix ave/chunk compute does not "
-                   "calculate a per-atom array");
-      if (argindex[i] &&
-          argindex[i] > modify->compute[icompute]->size_peratom_cols)
-        error->all(FLERR,
-                   "Fix ave/chunk compute vector is accessed out-of-range");
+      auto icompute = modify->get_compute_by_id(ids[i]);
+      if (!icompute)
+        error->all(FLERR,"Compute ID {} for fix ave/chunk does not exist",ids[i]);
+      if (icompute->peratom_flag == 0)
+        error->all(FLERR,"Fix ave/chunk compute {} does not calculate per-atom values",ids[i]);
+      if (argindex[i] == 0 && (icompute->size_peratom_cols != 0))
+        error->all(FLERR,"Fix ave/chunk compute {} does not calculate a per-atom vector",ids[i]);
+      if (argindex[i] && (icompute->size_peratom_cols == 0))
+        error->all(FLERR,"Fix ave/chunk compute {} does not calculate a per-atom array",ids[i]);
+      if (argindex[i] && (argindex[i] > icompute->size_peratom_cols))
+        error->all(FLERR,"Fix ave/chunk compute {} vector is accessed out-of-range",ids[i]);
 
     } else if (which[i] == ArgInfo::FIX) {
-      int ifix = modify->find_fix(ids[i]);
-      if (ifix < 0)
-        error->all(FLERR,"Fix ID for fix ave/chunk does not exist");
-      if (modify->fix[ifix]->peratom_flag == 0)
-        error->all(FLERR,
-                   "Fix ave/chunk fix does not calculate per-atom values");
-      if (argindex[i] == 0 && modify->fix[ifix]->size_peratom_cols != 0)
-        error->all(FLERR,
-                   "Fix ave/chunk fix does not calculate a per-atom vector");
-      if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0)
-        error->all(FLERR,
-                   "Fix ave/chunk fix does not calculate a per-atom array");
-      if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols)
-        error->all(FLERR,"Fix ave/chunk fix vector is accessed out-of-range");
+      auto ifix = modify->get_fix_by_id(ids[i]);
+      if (!ifix)
+        error->all(FLERR, "Fix ID {} for fix ave/chunk does not exist",ids[i]);
+      if (ifix->peratom_flag == 0)
+        error->all(FLERR, "Fix ave/chunk fix {} does not calculate per-atom values",ids[i]);
+      if (argindex[i] == 0 && (ifix->size_peratom_cols != 0))
+        error->all(FLERR, "Fix ave/chunk fix {} does not calculate a per-atom vector",ids[i]);
+      if (argindex[i] && (ifix->size_peratom_cols == 0))
+        error->all(FLERR, "Fix ave/chunk fix {} does not calculate a per-atom array",ids[i]);
+      if (argindex[i] && argindex[i] > ifix->size_peratom_cols)
+        error->all(FLERR,"Fix ave/chunk fix {} vector is accessed out-of-range",ids[i]);
     } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
-        error->all(FLERR,"Variable name for fix ave/chunk does not exist");
+        error->all(FLERR,"Variable name {} for fix ave/chunk does not exist",ids[i]);
       if (input->variable->atomstyle(ivariable) == 0)
-        error->all(FLERR,"Fix ave/chunk variable is not atom-style variable");
+        error->all(FLERR,"Fix ave/chunk variable {} is not atom-style variable",ids[i]);
     }
   }
 
@@ -306,14 +297,12 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
   // only if nrepeat > 1 or ave = RUNNING/WINDOW,
   //   so that locking spans multiple timesteps
 
-  int icompute = modify->find_compute(idchunk);
-  if (icompute < 0)
-    error->all(FLERR,"Chunk/atom compute does not exist for fix ave/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
-  if (strcmp(cchunk->style,"chunk/atom") != 0)
-    error->all(FLERR,"Fix ave/chunk does not use chunk/atom compute");
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (!cchunk)
+    error->all(FLERR,"Chunk/atom compute {} does not exist or is "
+               "incorrect style for fix ave/chunk",idchunk);
 
-  if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) cchunk->lockcount++;
+  if ((nrepeat > 1) || (ave == RUNNING) || (ave == WINDOW)) cchunk->lockcount++;
   lockforever = 0;
 
   // print file comment lines
@@ -430,9 +419,8 @@ FixAveChunk::~FixAveChunk()
   // decrement lock counter in compute chunk/atom, it if still exists
 
   if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) {
-    int icompute = modify->find_compute(idchunk);
-    if (icompute >= 0) {
-      cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+    if (cchunk) {
       if (ave == RUNNING || ave == WINDOW) cchunk->unlock(this);
       cchunk->lockcount--;
     }

From ea254d9105a2b7e20492fcb23ea39d9889b6f94f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Sep 2022 16:03:23 -0400
Subject: [PATCH 418/443] remove bogus else branch

---
 src/SPIN/fix_nve_spin.cpp | 9 ++++-----
 1 file changed, 4 insertions(+), 5 deletions(-)

diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index b075c2f88b..e578462526 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -431,22 +431,21 @@ void FixNVESpin::initial_integrate(int /*vflag*/)
         }
       }
     }
-  } else if (sector_flag == 0) {                // serial seq. update
+  } else {                                      // serial seq. update
     comm->forward_comm();                       // comm. positions of ghost atoms
-    for (int i = 0; i < nlocal; i++) {           // advance quarter s for nlocal-1
+    for (int i = 0; i < nlocal; i++) {          // advance quarter s for nlocal-1
       if (mask[i] & groupbit) {
         ComputeInteractionsSpin(i);
         AdvanceSingleSpin(i);
       }
     }
-    for (int i = nlocal-1; i >= 0; i--) {        // advance quarter s for nlocal-1
+    for (int i = nlocal-1; i >= 0; i--) {       // advance quarter s for nlocal-1
       if (mask[i] & groupbit) {
         ComputeInteractionsSpin(i);
         AdvanceSingleSpin(i);
       }
     }
-  } else error->all(FLERR,"Illegal fix nve/spin command");
-
+  }
 }
 
 /* ----------------------------------------------------------------------

From b0f58bd7c4b07d668398e0949bd6f283b3c9cd8d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Sep 2022 16:03:56 -0400
Subject: [PATCH 419/443] select array dimension so they cannot be overflown

---
 src/AMOEBA/pair_amoeba.cpp |  8 ++++++++
 src/AMOEBA/pair_amoeba.h   | 14 +++++++-------
 2 files changed, 15 insertions(+), 7 deletions(-)

diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index bf52524567..1f1baa0280 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -134,6 +134,14 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
 
   id_pole = id_udalt = id_upalt = nullptr;
 
+  memset(special_hal, 0 , sizeof(special_hal));
+  memset(special_repel, 0 , sizeof(special_repel));
+  memset(special_disp, 0 , sizeof(special_disp));
+  memset(special_mpole, 0 , sizeof(special_mpole));
+  memset(special_polar_pscale, 0 , sizeof(special_polar_pscale));
+  memset(special_polar_piscale, 0 , sizeof(special_polar_piscale));
+  memset(special_polar_wscale, 0 , sizeof(special_polar_wscale));
+
   nualt = 0;
   first_flag = 1;
   first_flag_compute = 1;
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 84bc480062..ad80a74879 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -99,13 +99,13 @@ class PairAmoeba : public Pair {
 
   int poltyp;
 
-  double special_hal[5];
-  double special_repel[5];
-  double special_disp[5];
-  double special_mpole[5];
-  double special_polar_pscale[5];
-  double special_polar_piscale[5];
-  double special_polar_wscale[5];
+  double special_hal[8];
+  double special_repel[8];
+  double special_disp[8];
+  double special_mpole[8];
+  double special_polar_pscale[8];
+  double special_polar_piscale[8];
+  double special_polar_wscale[8];
 
   double polar_dscale, polar_uscale;
 

From 2a8d4d6cf464ecccade999a78da0f3dd5d3cbee0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Sep 2022 16:10:30 -0400
Subject: [PATCH 420/443] also allow to trigger the coverity workflow manually

---
 .github/workflows/coverity.yml | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/coverity.yml b/.github/workflows/coverity.yml
index 7b5ebf9392..7bda3a071f 100644
--- a/.github/workflows/coverity.yml
+++ b/.github/workflows/coverity.yml
@@ -4,11 +4,13 @@ on:
   schedule:
     - cron: "0 0 * * FRI"
 
+  workflow_dispatch:
+
 jobs:
   analyze:
     name: Analyze
     if: ${{ github.repository == 'lammps/lammps' }}
-    runs-on: ubuntu-latest 
+    runs-on: ubuntu-latest
     container:
       image: lammps/buildenv:ubuntu20.04
 

From af168d5f8042e3a4cdcff89c577101bd0ff584ba Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Thu, 1 Sep 2022 16:15:18 -0500
Subject: [PATCH 421/443] Math and other minor edits to some fix style doc
 pages

---
 doc/src/fix_atc.rst       |  20 ++---
 doc/src/fix_atom_swap.rst |  19 +++--
 doc/src/fix_ave_atom.rst  |  99 ++++++++++++++-----------
 doc/src/fix_ave_chunk.rst | 152 +++++++++++++++++++-------------------
 4 files changed, 151 insertions(+), 139 deletions(-)

diff --git a/doc/src/fix_atc.rst b/doc/src/fix_atc.rst
index 6095f4fa87..0aa91dbc6f 100644
--- a/doc/src/fix_atc.rst
+++ b/doc/src/fix_atc.rst
@@ -6,7 +6,7 @@ fix atc command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix <fixID> <group> atc <type> <parameter_file>
 
@@ -40,8 +40,8 @@ This fix is the beginning to creating a coupled FE/MD simulation and/or
 an on-the-fly estimation of continuum fields. The coupled versions of
 this fix do Verlet integration and the post-processing does not. After
 instantiating this fix, several other fix_modify commands will be
-needed to set up the problem, e.g. define the finite element mesh and
-prescribe initial and boundary conditions.
+needed to set up the problem (i.e., define the finite element mesh and
+prescribe initial and boundary conditions).
 
 .. image:: JPG/atc_nanotube.jpg
    :align: center
@@ -135,7 +135,7 @@ fix are listed below.
 
 This fix computes a global scalar which can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar is the energy
-discussed in the previous paragraph.  The scalar value is "extensive".
+discussed in the previous paragraph.  The scalar value is "extensive."
 
 No parameter of this fix can be used with the
 *start/stop* keywords of the :doc:`run <run>` command.  This fix is not
@@ -147,7 +147,7 @@ Restrictions
 Thermal and two_temperature (coupling) types use a Verlet
 time-integration algorithm. The hardy type does not contain its own
 time-integrator and must be used with a separate fix that does contain
-one, e.g. nve, nvt, etc. In addition, currently:
+one (e.g., nve, nvt). In addition, currently:
 
 * the coupling is restricted to thermal physics
 * the FE computations are done in serial on each processor.
@@ -159,8 +159,8 @@ Related commands
 
 After specifying this fix in your input script, several
 :doc:`fix_modify AtC <fix_modify>` commands are used to setup the
-problem, e.g. define the finite element mesh and prescribe initial and
-boundary conditions.  Each of these options has its own doc page.
+problem (e.g., define the finite element mesh and prescribe initial and
+boundary conditions).  Each of these options has its own doc page.
 
 *fix_modify* commands for setup:
 
@@ -311,6 +311,6 @@ and Computation (2011), 7:1736.
 as a field variable from molecular dynamics simulations." Journal of
 Chemical Physics (2013), 139:054115.
 
-Please refer to the standard finite element (FE) texts, e.g. T.J.R
-Hughes " The finite element method ", Dover 2003, for the basics of FE
-simulation.
+Please refer to the standard finite element (FE) texts (e.g., T.J.R.
+Hughes, *The Finite Element Method,* Dover 2003) for the basics of FE
+simulations.
diff --git a/doc/src/fix_atom_swap.rst b/doc/src/fix_atom_swap.rst
index 8a81e32818..5948f675c2 100644
--- a/doc/src/fix_atom_swap.rst
+++ b/doc/src/fix_atom_swap.rst
@@ -6,7 +6,7 @@ fix atom/swap command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID atom/swap N X seed T keyword values ...
 
@@ -48,7 +48,7 @@ This fix performs Monte Carlo swaps of atoms of one given atom type
 with atoms of the other given atom types. The specified T is used in
 the Metropolis criterion dictating swap probabilities.
 
-Perform X swaps of atoms of one type with atoms of another type
+Perform :math:`X` swaps of atoms of one type with atoms of another type
 according to a Monte Carlo probability. Swap candidates must be in the
 fix group, must be in the region (if specified), and must be of one of
 the listed types. Swaps are attempted between candidates that are
@@ -57,7 +57,7 @@ atoms. Swaps are not attempted between atoms of the same type since
 nothing would happen.
 
 All atoms in the simulation domain can be moved using regular time
-integration displacements, e.g. via :doc:`fix nvt <fix_nh>`, resulting
+integration displacements (e.g., via :doc:`fix nvt <fix_nh>`), resulting
 in a hybrid MC+MD simulation. A smaller-than-usual timestep size may
 be needed when running such a hybrid simulation, especially if the
 swapped atoms are not well equilibrated.
@@ -83,9 +83,8 @@ canonical ensemble, the composition of the system can change. Note
 that when using *semi-grand*, atoms in the fix group whose type is not
 listed in the *types* keyword are ineligible for attempted
 conversion. An attempt is made to switch the selected atom (if
-eligible) to one of the other listed types with equal
-probability. Acceptance of each attempt depends upon the Metropolis
-criterion.
+eligible) to one of the other listed types with equal probability.
+Acceptance of each attempt depends upon the Metropolis criterion.
 
 The *mu* keyword allows users to specify chemical potentials. This is
 required and allowed only when using *semi-grand*\ .  All chemical
@@ -97,8 +96,8 @@ amount will have no effect on the simulation.
 
 This command may optionally use the *region* keyword to define swap
 volume.  The specified region must have been previously defined with a
-:doc:`region <region>` command.  It must be defined with side = *in*\
-.  Swap attempts occur only between atoms that are both within the
+:doc:`region <region>` command.  It must be defined with side = *in*\ .
+Swap attempts occur only between atoms that are both within the
 specified region. Swaps are not otherwise attempted.
 
 You should ensure you do not swap atoms belonging to a molecule, or
@@ -147,7 +146,7 @@ Restart, fix_modify, output, run start/stop, minimize info
 This fix writes the state of the fix to :doc:`binary restart files
 <restart>`.  This includes information about the random number
 generator seed, the next timestep for MC exchanges, the number of
-exchange attempts and successes etc.  See the :doc:`read_restart
+exchange attempts and successes, etc.  See the :doc:`read_restart
 <read_restart>` command for info on how to re-specify a fix in an
 input script that reads a restart file, so that the operation of the
 fix continues in an uninterrupted fashion.
@@ -168,7 +167,7 @@ the following global cumulative quantities:
 * 1 = swap attempts
 * 2 = swap accepts
 
-The vector values calculated by this fix are "extensive".
+The vector values calculated by this fix are "extensive."
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.  This fix is not invoked during
diff --git a/doc/src/fix_ave_atom.rst b/doc/src/fix_ave_atom.rst
index 63952a291f..1c483e75e1 100644
--- a/doc/src/fix_ave_atom.rst
+++ b/doc/src/fix_ave_atom.rst
@@ -6,7 +6,7 @@ fix ave/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/atom Nevery Nrepeat Nfreq value1 value2 ...
 
@@ -41,7 +41,9 @@ Description
 
 Use one or more per-atom vectors as inputs every few timesteps, and
 average them atom by atom over longer timescales.  The resulting
-per-atom averages can be used by other :doc:`output commands <Howto_output>` such as the :doc:`fix ave/chunk <fix_ave_chunk>` or :doc:`dump custom <dump>` commands.
+per-atom averages can be used by other :doc:`output commands <Howto_output>`
+such as the :doc:`fix ave/chunk <fix_ave_chunk>` or :doc:`dump custom <dump>`
+commands.
 
 The group specified with the command means only atoms within the group
 have their averages computed.  Results are set to 0.0 for atoms not in
@@ -53,7 +55,8 @@ component) or can be the result of a :doc:`compute <compute>` or
 :doc:`variable <variable>`.  In the latter cases, the compute, fix, or
 variable must produce a per-atom vector, not a global quantity or
 local quantity.  If you wish to time-average global quantities from a
-compute, fix, or variable, then see the :doc:`fix ave/time <fix_ave_time>` command.
+compute, fix, or variable, then see the :doc:`fix ave/time <fix_ave_time>`
+command.
 
 Each per-atom value of each input vector is averaged independently.
 
@@ -66,18 +69,18 @@ per-atom vectors.
 
 Note that for values from a compute or fix, the bracketed index I can
 be specified using a wildcard asterisk with the index to effectively
-specify multiple values.  This takes the form "\*" or "\*n" or "n\*" or
-"m\*n".  If N = the size of the vector (for *mode* = scalar) or the
+specify multiple values.  This takes the form "\*" or "\*n" or "m\*" or
+"m\*n."  If :math:`N` is the size of the vector (for *mode* = scalar) or the
 number of columns in the array (for *mode* = vector), then an asterisk
-with no numeric values means all indices from 1 to N.  A leading
+with no numeric values means all indices from 1 to :math:`N`.  A leading
 asterisk means all indices from 1 to n (inclusive).  A trailing
-asterisk means all indices from n to N (inclusive).  A middle asterisk
+asterisk means all indices from m to :math:`N` (inclusive).  A middle asterisk
 means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual columns of the array
-had been listed one by one.  E.g. these 2 fix ave/atom commands are
+had been listed one by one.  For example, these two fix ave/atom commands are
 equivalent, since the :doc:`compute stress/atom <compute_stress_atom>`
-command creates a per-atom array with 6 columns:
+command creates a per-atom array with six columns:
 
 .. code-block:: LAMMPS
 
@@ -96,54 +99,58 @@ that are a multiple of *Nfreq*\ .  The average is over *Nrepeat*
 quantities, computed in the preceding portion of the simulation every
 *Nevery* timesteps.  *Nfreq* must be a multiple of *Nevery* and
 *Nevery* must be non-zero even if *Nrepeat* is 1.  Also, the timesteps
-contributing to the average value cannot overlap,
-i.e. Nrepeat\*Nevery can not exceed Nfreq.
+contributing to the average value cannot overlap;
+that is, :math:`N_\text{repeat} N_\text{every}` cannot exceed
+:math:`N_\text{freq}`.
 
-For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
-timesteps 90,92,94,96,98,100 will be used to compute the final average
-on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
-timestep 200, etc.
+For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and
+:math:`N_\text{freq}=100`, then values on timesteps 90, 92, 94, 96, 98, and 100
+will be used to compute the final average on time step 100.  Similarly for
+timesteps 190, 192, 194, 196, 198, and 200 on time step 200, etc.
 
 ----------
 
-The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
-self-explanatory.  Note that other atom attributes can be used as
-inputs to this fix by using the :doc:`compute property/atom <compute_property_atom>` command and then specifying
-an input value from that compute.
+The atom attribute values (*x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, and
+*fz*) are self-explanatory.  Note that other atom attributes can be used as
+inputs to this fix by using the
+:doc:`compute property/atom <compute_property_atom>` command and then
+specifying an input value from that compute.
 
 .. note::
 
-   The x,y,z attributes are values that are re-wrapped inside the
-   periodic box whenever an atom crosses a periodic boundary.  Thus if
-   you time average an atom that spends half its time on either side of
+   The *x*,*y*,*z* attributes are values that are re-wrapped inside the
+   periodic box whenever an atom crosses a periodic boundary.  Thus, if
+   you time-average an atom that spends half of its time on either side of
    the periodic box, you will get a value in the middle of the box.  If
    this is not what you want, consider averaging unwrapped coordinates,
-   which can be provided by the :doc:`compute property/atom <compute_property_atom>` command via its xu,yu,zu
-   attributes.
+   which can be provided by the
+   :doc:`compute property/atom <compute_property_atom>`
+   command via its *xu*, *yu*, and *zu* attributes.
 
 If a value begins with "c\_", a compute ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the per-atom vector calculated by the compute is used.  If a
-bracketed term containing an index I is appended, the Ith column of
-the per-atom array calculated by the compute is used.  Users can also
-write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.  See the discussion above for how I can
+bracketed term containing an index :math:`I` is appended, the
+:math:`I^\text{th}` column of the per-atom array calculated by the compute is
+used.  Users can also write code for their own compute styles and
+:doc:`add them to LAMMPS <Modify>`.  See the discussion above for how I can
 be specified with a wildcard asterisk to effectively specify multiple
 values.
 
-If a value begins with "f\_", a fix ID must follow which has been
-previously defined in the input script.  If no bracketed term is
-appended, the per-atom vector calculated by the fix is used.  If a
-bracketed term containing an index I is appended, the Ith column of
-the per-atom array calculated by the fix is used.  Note that some
-fixes only produce their values on certain timesteps, which must be
-compatible with *Nevery*, else an error will result.  Users can also
-write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.  See the discussion above for how I can be
-specified with a wildcard asterisk to effectively specify multiple
-values.
+If a value begins with "f\_," a fix ID must follow which has been previously
+defined in the input script.  If no bracketed term is appended, the per-atom
+vector calculated by the fix is used.  If a bracketed term containing an index
+:math:`I` is appended, the :math:`I^\text{th}` column of the per-atom array
+calculated by the fix is used.  Note that some fixes only produce their values
+on certain timesteps, which must be compatible with *Nevery*, else an error
+will result.  Users can also write code for their own fix styles and
+:doc:`add them to LAMMPS <Modify>`.  See the discussion above for how I can be
+specified with a wildcard asterisk to effectively specify multiple values.
 
 If a value begins with "v\_", a variable name must follow which has
-been previously defined in the input script as an :doc:`atom-style variable <variable>` Variables of style *atom* can reference
-thermodynamic keywords, or invoke other computes, fixes, or variables
+been previously defined in the input script as an
+:doc:`atom-style variable <variable>`. Variables of style *atom* can reference
+thermodynamic keywords or invoke other computes, fixes, or variables
 when they are evaluated, so this is a very general means of generating
 per-atom quantities to time average.
 
@@ -152,9 +159,11 @@ per-atom quantities to time average.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
-are relevant to this fix.  No global scalar or vector quantities are
-stored by this fix for access by various :doc:`output commands <Howto_output>`.
+No information about this fix is written to
+:doc:`binary restart files <restart>`.  None of the
+:doc:`fix_modify <fix_modify>` options are relevant to this fix.
+No global scalar or vector quantities are stored by this fix for access by
+various :doc:`output commands <Howto_output>`.
 
 This fix produces a per-atom vector or array which can be accessed by
 various :doc:`output commands <Howto_output>`.  A vector is produced if
@@ -164,7 +173,8 @@ per-atom values can only be accessed on timesteps that are multiples
 of *Nfreq* since that is when averaging is performed.
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
@@ -173,7 +183,8 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute <compute>`, :doc:`fix ave/histo <fix_ave_histo>`, :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/time <fix_ave_time>`,
+:doc:`compute <compute>`, :doc:`fix ave/histo <fix_ave_histo>`,
+:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/time <fix_ave_time>`,
 :doc:`variable <variable>`,
 
 Default
diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst
index bd25ea6649..2ea3bce905 100644
--- a/doc/src/fix_ave_chunk.rst
+++ b/doc/src/fix_ave_chunk.rst
@@ -143,19 +143,19 @@ produce global quantities.
 
 Note that for values from a compute or fix, the bracketed index I can
 be specified using a wildcard asterisk with the index to effectively
-specify multiple values.  This takes the form "\*" or "\*n" or "n\*" or
-"m\*n".  If N = the size of the vector (for *mode* = scalar) or the
+specify multiple values.  This takes the form "\*" or "\*n" or "m\*" or
+"m\*n".  If :math:`N` is the size of the vector (for *mode* = scalar) or the
 number of columns in the array (for *mode* = vector), then an asterisk
-with no numeric values means all indices from 1 to N.  A leading
+with no numeric values means all indices from 1 to :math:`N`.  A leading
 asterisk means all indices from 1 to n (inclusive).  A trailing
-asterisk means all indices from n to N (inclusive).  A middle asterisk
+asterisk means all indices from m to :math:`N` (inclusive).  A middle asterisk
 means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual columns of the array
-had been listed one by one.  E.g. these 2 fix ave/chunk commands are
+had been listed one by one.  For example, these two fix ave/chunk commands are
 equivalent, since the :doc:`compute property/atom
 <compute_property_atom>` command creates, in this case, a per-atom
-array with 3 columns:
+array with three columns:
 
 .. code-block:: LAMMPS
 
@@ -178,25 +178,26 @@ array with 3 columns:
 ----------
 
 The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-timesteps the input values will be accessed and contribute to the
-average.  The final averaged quantities are generated on timesteps
+time steps the input values will be accessed and contribute to the
+average.  The final averaged quantities are generated on time steps
 that are a multiples of *Nfreq*\ .  The average is over *Nrepeat*
 quantities, computed in the preceding portion of the simulation every
-*Nevery* timesteps.  *Nfreq* must be a multiple of *Nevery* and
-*Nevery* must be non-zero even if *Nrepeat* is 1.  Also, the timesteps
-contributing to the average value cannot overlap, i.e. Nrepeat\*Nevery
-can not exceed Nfreq.
+*Nevery* time steps.  *Nfreq* must be a multiple of *Nevery* and
+*Nevery* must be non-zero even if *Nrepeat* is 1.  Also, the time steps
+contributing to the average value cannot overlap (i.e.,
+:math:`N_\text{repeat}N_\text{every}` cannot exceed :math:`N_\text{freq}`).
 
-For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
-timesteps 90,92,94,96,98,100 will be used to compute the final average
-on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
-timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
-averaging is done; values are simply generated on timesteps
-100,200,etc.
+For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and
+:math:`N_\text{freq}=100`, then values on
+time steps 90, 92, 94, 96, 98, 100 will be used to compute the final average
+on time step 100.  Similarly for time steps 190, 192, 194, 196, 198, 200 on
+time step 200, etc.  If :math:`N_\text{repeat}=1` and
+:math:`N_\text{freq} = 100`, then no time averaging is done; values are simply
+generated on time steps 100, 200, etc.
 
 Each input value can also be averaged over the atoms in each chunk.
-The way the averaging is done across the *Nrepeat* timesteps to
-produce output on the *Nfreq* timesteps, and across multiple *Nfreq*
+The way the averaging is done across the *Nrepeat* time steps to
+produce output on the *Nfreq* time steps, and across multiple *Nfreq*
 outputs, is determined by the *norm* and *ave* keyword settings, as
 discussed below.
 
@@ -218,52 +219,53 @@ discussed below.
    window, which can affect which atoms are discarded if the
    simulation box size changes.  If its *units* keyword is set to
    *reduced*, then the number of bins *Nchunk* will still be fixed,
-   but the size of each bin can vary at each timestep if the
-   simulation box size changes, e.g. for an NPT simulation.
+   but the size of each bin can vary at each time step if the
+   simulation box size changes (e.g., for an NPT simulation).
 
 ----------
 
-The atom attribute values (vx,vy,vz,fx,fy,fz,mass) are
+The atom attribute values (*vx*, *vy*, *vz*, *fx*, *fy*, *fz*, *mass*) are
 self-explanatory.  As noted above, any other atom attributes can be
 used as input values to this fix by using the :doc:`compute
 property/atom <compute_property_atom>` command and then specifying an
 input value from that compute.
 
 The *density/number* value means the number density is computed for
-each chunk, i.e. number/volume.  The *density/mass* value means the
-mass density is computed for each chunk, i.e. total-mass/volume.  The
-output values are in units of 1/volume or density (mass/volume).  See
+each chunk (i.e., number/volume).  The *density/mass* value means the
+mass density is computed for each chunk (i.e., total-mass/volume).  The
+output values are in units of 1/volume or mass density (mass/volume).  See
 the :doc:`units <units>` command page for the definition of density
-for each choice of units, e.g. gram/cm\^3.  If the chunks defined by
+for each choice of units (e.g., g/cm\ :math:`^3`).  If the chunks defined by
 the :doc:`compute chunk/atom <compute_chunk_atom>` command are spatial
-bins, the volume is the bin volume.  Otherwise it is the volume of the
+bins, the volume is the bin volume.  Otherwise, it is the volume of the
 entire simulation box.
 
-The *temp* value means the temperature is computed for each chunk, by
-the formula
+The *temp* value means the temperature is computed for each chunk,
+by the formula
 
 .. math::
 
    \text{KE} = \frac{\text{DOF}}{2} k_B T,
 
-where KE = total kinetic energy of the chunk of atoms (sum of
-:math:`\frac{1}{2} m v^2`), DOF = the total number of degrees of freedom
-for all atoms in the chunk, :math:`k_B` = Boltzmann constant, and
-:math:`T` = temperature.
+where KE is the total kinetic energy of the chunk of atoms (sum of
+:math:`\frac{1}{2} m v^2`), DOF is the the total number of degrees of freedom
+for all atoms in the chunk, :math:`k_B` is the Boltzmann constant, and
+:math:`T` is the absolute temperature.
 
-The DOF is calculated as N\*adof + cdof, where N = number of atoms in
-the chunk, adof = degrees of freedom per atom, and cdof = degrees of
-freedom per chunk.  By default adof = 2 or 3 = dimensionality of
-system, as set via the :doc:`dimension <dimension>` command, and cdof =
-0.0.  This gives the usual formula for temperature.
+The DOF is calculated as :math:`N`\ \*adof + cdof, where :math:`N` is the
+number of atoms in the chunk, adof is the number of degrees of freedom per
+atom, and cdof is the number of degrees of freedom per chunk.  By default,
+adof = 2 or 3 = dimensionality of system,
+as set via the :doc:`dimension <dimension>` command, and cdof = 0.0.
+This gives the usual formula for temperature.
 
 Note that currently this temperature only includes translational
 degrees of freedom for each atom.  No rotational degrees of freedom
-are included for finite-size particles.  Also no degrees of freedom
+are included for finite-size particles.  Also, no degrees of freedom
 are subtracted for any velocity bias or constraints that are applied,
-such as :doc:`compute temp/partial <compute_temp_partial>`, or
-:doc:`fix shake <fix_shake>` or :doc:`fix rigid <fix_rigid>`.  This is
-because those degrees of freedom (e.g. a constrained bond) could apply
+such as :doc:`compute temp/partial <compute_temp_partial>`,
+:doc:`fix shake <fix_shake>`, or :doc:`fix rigid <fix_rigid>`.  This is
+because those degrees of freedom (e.g., a constrained bond) could apply
 to sets of atoms that are both included and excluded from a specific
 chunk, and hence the concept is somewhat ill-defined.  In some cases,
 you can use the *adof* and *cdof* keywords to adjust the calculated
@@ -279,7 +281,7 @@ Note that the per-chunk temperature calculated by this fix and the
 different.  The compute calculates the temperature for each chunk for
 a single snapshot.  This fix can do that but can also time average
 those values over many snapshots, or it can compute a temperature as
-if the atoms in the chunk on different timesteps were collected
+if the atoms in the chunk on different time steps were collected
 together as one set of atoms to calculate their temperature.  The
 compute allows the center-of-mass velocity of each chunk to be
 subtracted before calculating the temperature; this fix does not.
@@ -289,8 +291,8 @@ previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the compute is used.  Users can also write code for
-their own compute styles and :doc:`add them to LAMMPS <Modify>`.  See
-the discussion above for how I can be specified with a wildcard
+their own compute styles and :doc:`add them to LAMMPS <Modify>`.
+See the discussion above for how I can be specified with a wildcard
 asterisk to effectively specify multiple values.
 
 If a value begins with "f\_", a fix ID must follow which has been
@@ -298,7 +300,7 @@ previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the fix is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the fix is used.  Note that some fixes only produce
-their values on certain timesteps, which must be compatible with
+their values on certain time steps, which must be compatible with
 *Nevery*, else an error results.  Users can also write code for their
 own fix styles and :doc:`add them to LAMMPS <Modify>`.  See the
 discussion above for how I can be specified with a wildcard asterisk
@@ -317,16 +319,16 @@ Additional optional keywords also affect the operation of this fix
 and its outputs.
 
 The *norm* keyword affects how averaging is done for the per-chunk
-values that are output every *Nfreq* timesteps.
+values that are output every *Nfreq* time steps.
 
 It the *norm* setting is *all*, which is the default, a chunk value is
 summed over all atoms in all *Nrepeat* samples, as is the count of
 atoms in the chunk.  The averaged output value for the chunk on the
-*Nfreq* timesteps is Total-sum / Total-count.  In other words it is an
+*Nfreq* time steps is Total-sum / Total-count.  In other words it is an
 average over atoms across the entire *Nfreq* timescale.  For the
 *density/number* and *density/mass* values, the volume (bin volume or
 system volume) used in the final normalization will be the volume at
-the final *Nfreq* timestep. For the *temp* values, degrees of freedom
+the final *Nfreq* time step. For the *temp* values, degrees of freedom
 and kinetic energy are summed separately across the entire *Nfreq*
 timescale, and the output value is calculated by dividing those two
 sums.
@@ -334,9 +336,9 @@ sums.
 If the *norm* setting is *sample*, the chunk value is summed over
 atoms for each sample, as is the count, and an "average sample value"
 is computed for each sample, i.e. Sample-sum / Sample-count.  The
-output value for the chunk on the *Nfreq* timesteps is the average of
-the *Nrepeat* "average sample values", i.e. the sum of *Nrepeat*
-"average sample values" divided by *Nrepeat*\ .  In other words it is an
+output value for the chunk on the *Nfreq* time steps is the average of
+the *Nrepeat* "average sample values" (i.e., the sum of *Nrepeat*
+"average sample values" divided by *Nrepeat*\ ).  In other words, it is an
 average of an average.  For the *density/number* and *density/mass*
 values, the volume (bin volume or system volume) used in the
 per-sample normalization will be the current volume at each sampling
@@ -348,8 +350,8 @@ values" are "summed sample values".  A summed sample value is simply
 the chunk value summed over atoms in the sample, without dividing by
 the number of atoms in the sample.  The output value for the chunk on
 the *Nfreq* timesteps is the average of the *Nrepeat* "summed sample
-values", i.e. the sum of *Nrepeat* "summed sample values" divided by
-*Nrepeat*\ .  For the *density/number* and *density/mass* values, the
+values" (i.e., the sum of *Nrepeat* "summed sample values" divided by
+*Nrepeat*\ ).  For the *density/number* and *density/mass* values, the
 volume (bin volume or system volume) used in the per-sample sum
 normalization will be the current volume at each sampling step.
 
@@ -360,8 +362,7 @@ command or written to a file.
 
 If the *ave* setting is *one*, which is the default, then the chunk
 values produced on timesteps that are multiples of *Nfreq* are
-independent of each other; they are output as-is without further
-averaging.
+independent of each other; they are output as-is without further averaging.
 
 If the *ave* setting is *running*, then the chunk values produced on
 timesteps that are multiples of *Nfreq* are summed and averaged in a
@@ -369,48 +370,49 @@ cumulative sense before being output.  Each output chunk value is thus
 the average of the chunk value produced on that timestep with all
 preceding values for the same chunk.  This running average begins when
 the fix is defined; it can only be restarted by deleting the fix via
-the :doc:`unfix <unfix>` command, or re-defining the fix by
-re-specifying it.
+the :doc:`unfix <unfix>` command, or re-defining the fix by re-specifying it.
 
 If the *ave* setting is *window*, then the chunk values produced on
 timesteps that are multiples of *Nfreq* are summed and averaged within
-a moving "window" of time, so that the last M values for the same
-chunk are used to produce the output.  E.g. if M = 3 and Nfreq = 1000,
-then the output on step 10000 will be the average of the individual
-chunk values on steps 8000,9000,10000.  Outputs on early steps will
-average over less than M values if they are not available.
+a moving "window" of time, so that the last :math:`M` values for the same
+chunk are used to produce the output.  For example, if :math:`M = 3` and
+:math:`N_\text{freq} = 1000`, then the output on step 10000 will be the average
+of the individual chunk values on steps 8000,9000,10000.  Outputs on early
+steps will average over less than :math:`M` values if they are not available.
 
 The *bias* keyword specifies the ID of a temperature compute that
-removes a "bias" velocity from each atom, specified as *bias-ID*\ .  It
-is only used when the *temp* value is calculated, to compute the
+removes a "bias" velocity from each atom, specified as *bias-ID*\ .
+It is only used when the *temp* value is calculated, to compute the
 thermal temperature of each chunk after the translational kinetic
-energy components have been altered in a prescribed way, e.g.  to
-remove a flow velocity profile.  See the doc pages for individual
-computes that calculate a temperature to see which ones implement a
-bias.
+energy components have been altered in a prescribed way, (e.g., to
+remove a flow velocity profile).  See the doc pages for individual
+computes that calculate a temperature to see which ones implement a bias.
 
 The *adof* and *cdof* keywords define the values used in the degree of
 freedom (DOF) formula described above for temperature calculation
 for each chunk.  They are only used when the *temp* value is
 calculated.  They can be used to calculate a more appropriate
-temperature for some kinds of chunks.  Here are 3 examples:
+temperature for some kinds of chunks.  Here are three examples:
 
 If spatially binned chunks contain some number of water molecules and
 :doc:`fix shake <fix_shake>` is used to make each molecule rigid, then
-you could calculate a temperature with 6 degrees of freedom (DOF) (3
-translational, 3 rotational) per molecule by setting *adof* to 2.0.
+you could calculate a temperature with 6 degrees of freedom (DOF) (three
+translational, three rotational) per molecule by setting *adof* to 2.0.
 
 If :doc:`compute temp/partial <compute_temp_partial>` is used with the
-*bias* keyword to only allow the x component of velocity to contribute
+*bias* keyword to only allow the :math:`x` component of velocity to contribute
 to the temperature, then *adof* = 1.0 would be appropriate.
 
 If each chunk consists of a large molecule, with some number of its
 bonds constrained by :doc:`fix shake <fix_shake>` or the entire molecule
 by :doc:`fix rigid/small <fix_rigid>`, *adof* = 0.0 and *cdof* could be
 set to the remaining degrees of freedom for the entire molecule
-(entire chunk in this case), e.g. 6 for 3d, or 3 for 2d, for a rigid
+(entire chunk in this case), that is, 6 for 3d or 3 for 2d for a rigid
 molecule.
 
+..
+    FIXME need to make *Nfreq* vs. :math:`N_\text{freq}` consistent.
+
 The *file* keyword allows a filename to be specified.  Every *Nfreq*
 timesteps, a section of chunk info will be written to a text file in
 the following format.  A line with the timestep and number of chunks

From 8d26cc96c81614eb6004456a8817a26289f507b9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Sep 2022 21:00:17 -0400
Subject: [PATCH 422/443] also test colname default keyword/value pair

---
 unittest/formats/test_dump_atom.cpp | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index c38d8438ca..0140b1a9e4 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -732,12 +732,14 @@ TEST_F(DumpAtomTest, colname)
     command("run 5 post no");
     command("dump_modify id colname id AtomID colname 3 x-scaled colname -1 z-scaled");
     command("run 10 post no");
+    command("dump_modify id colname default");
+    command("run 10 post no");
     command("undump id");
     END_HIDE_OUTPUT();
 
     std::vector<std::string> expected, values;
     values   = extract_items(dump_file, "ATOMS id type xs ys zs");
-    expected = {"1 1 0 0 0"};
+    expected = {"1 1 0 0 0", "1 1 0 0 0"};
     ASSERT_EQ(values.size(), expected.size());
     for (int i = 0; i < expected.size(); ++i)
         ASSERT_THAT(values[i], Eq(expected[i]));

From 874588c74f20ae08dee8a3315d3088fa7c85733e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Sep 2022 21:00:55 -0400
Subject: [PATCH 423/443] load/test pizza.py dump class only if NumPy is found

---
 unittest/python/python-pizza.py | 11 ++++++++++-
 1 file changed, 10 insertions(+), 1 deletion(-)

diff --git a/unittest/python/python-pizza.py b/unittest/python/python-pizza.py
index 745816d8e1..fd28ff9129 100644
--- a/unittest/python/python-pizza.py
+++ b/unittest/python/python-pizza.py
@@ -9,7 +9,15 @@ DEFAULT_STYLE_EXAMPLE_LOG=os.path.join('melt', 'log.*.melt.g++.1')
 MULTI_STYLE_EXAMPLE_LOG=os.path.join('peptide', 'log.27Nov18.peptide.g++.1')
 sys.path.insert(1,PIZZA_DIR)
 
-import dump
+# dump class uses NumPy, so only load and test dump if NumPy is available
+has_numpy = False
+try:
+    import numpy
+    has_numpy = True
+    import dump
+except:
+    pass
+
 import log
 
 class Logfiles(unittest.TestCase):
@@ -112,6 +120,7 @@ class PythonDump(unittest.TestCase):
     def tearDown(self):
         del self.lmp
 
+    @unittest.skipIf(not has_numpy,"Missing the NumPy python module")
     def testDumpCustom(self):
         dumpfile = os.path.join(os.path.abspath('.'), 'dump.custom')
         self.lmp.command('shell cd ' + os.environ['TEST_INPUT_DIR'])

From 51f9972f83ecdc6a562129bc20dc460e4ab71ae8 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Thu, 1 Sep 2022 22:09:03 -0500
Subject: [PATCH 424/443] Math and other edits to several fix style doc pages

---
 doc/src/fix_atom_swap.rst     |   6 +-
 doc/src/fix_ave_atom.rst      |  45 ++---
 doc/src/fix_ave_chunk.rst     | 209 +++++++++++------------
 doc/src/fix_ave_correlate.rst | 307 ++++++++++++++++++----------------
 4 files changed, 295 insertions(+), 272 deletions(-)

diff --git a/doc/src/fix_atom_swap.rst b/doc/src/fix_atom_swap.rst
index 5948f675c2..d6779925a5 100644
--- a/doc/src/fix_atom_swap.rst
+++ b/doc/src/fix_atom_swap.rst
@@ -45,7 +45,7 @@ Description
 """""""""""
 
 This fix performs Monte Carlo swaps of atoms of one given atom type
-with atoms of the other given atom types. The specified T is used in
+with atoms of the other given atom types. The specified :math:`T` is used in
 the Metropolis criterion dictating swap probabilities.
 
 Perform :math:`X` swaps of atoms of one type with atoms of another type
@@ -122,7 +122,7 @@ Since this fix computes total potential energies before and after
 proposed swaps, so even complicated potential energy calculations are
 OK, including the following:
 
-* long-range electrostatics (kspace)
+* long-range electrostatics (:math:`k`-space)
 * many body pair styles
 * hybrid pair styles
 * eam pair styles
@@ -136,7 +136,7 @@ include: :doc:`efield <fix_efield>`, :doc:`gravity <fix_gravity>`,
 <fix_temp_berendsen>`, :doc:`temp/rescale <fix_temp_rescale>`, and
 :doc:`wall fixes <fix_wall>`.  For that energy to be included in the
 total potential energy of the system (the quantity used when
-performing GCMC moves), you MUST enable the :doc:`fix_modify
+performing GCMC moves), you **must** enable the :doc:`fix_modify
 <fix_modify>` *energy* option for that fix.  The doc pages for
 individual :doc:`fix <fix>` commands specify if this should be done.
 
diff --git a/doc/src/fix_ave_atom.rst b/doc/src/fix_ave_atom.rst
index 1c483e75e1..711aa653e4 100644
--- a/doc/src/fix_ave_atom.rst
+++ b/doc/src/fix_ave_atom.rst
@@ -92,16 +92,16 @@ command creates a per-atom array with six columns:
 
 ----------
 
-The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-timesteps the input values will be used in order to contribute to the
-average.  The final averaged quantities are generated on timesteps
-that are a multiple of *Nfreq*\ .  The average is over *Nrepeat*
-quantities, computed in the preceding portion of the simulation every
-*Nevery* timesteps.  *Nfreq* must be a multiple of *Nevery* and
-*Nevery* must be non-zero even if *Nrepeat* is 1.  Also, the timesteps
-contributing to the average value cannot overlap;
-that is, :math:`N_\text{repeat} N_\text{every}` cannot exceed
-:math:`N_\text{freq}`.
+The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}`
+arguments specify on what timesteps the input values will be used in order to
+contribute to the average.  The final averaged quantities are generated on
+timesteps that are a multiple of :math:`N_\text{freq}`\ .  The average is over
+:math:`N_\text{repeat}` quantities, computed in the preceding portion of the
+simulation every :math:`N_\text{every}` timesteps.  :math:`N_\text{freq}` must
+be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be
+non-zero even if :math:`N_\text{repeat}` is 1.  Also, the timesteps
+contributing to the average value cannot overlap; that is,
+:math:`N_\text{repeat} N_\text{every}` cannot exceed :math:`N_\text{freq}`.
 
 For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and
 :math:`N_\text{freq}=100`, then values on timesteps 90, 92, 94, 96, 98, and 100
@@ -118,8 +118,8 @@ specifying an input value from that compute.
 
 .. note::
 
-   The *x*,*y*,*z* attributes are values that are re-wrapped inside the
-   periodic box whenever an atom crosses a periodic boundary.  Thus, if
+   The *x*\ , *y*\ , and *z* attributes are values that are re-wrapped inside
+   the periodic box whenever an atom crosses a periodic boundary.  Thus, if
    you time-average an atom that spends half of its time on either side of
    the periodic box, you will get a value in the middle of the box.  If
    this is not what you want, consider averaging unwrapped coordinates,
@@ -127,27 +127,28 @@ specifying an input value from that compute.
    :doc:`compute property/atom <compute_property_atom>`
    command via its *xu*, *yu*, and *zu* attributes.
 
-If a value begins with "c\_", a compute ID must follow which has been
+If a value begins with "c\_," a compute ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed term containing an index :math:`I` is appended, the
 :math:`I^\text{th}` column of the per-atom array calculated by the compute is
 used.  Users can also write code for their own compute styles and
-:doc:`add them to LAMMPS <Modify>`.  See the discussion above for how I can
-be specified with a wildcard asterisk to effectively specify multiple
-values.
+:doc:`add them to LAMMPS <Modify>`.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
+multiple values.
 
 If a value begins with "f\_," a fix ID must follow which has been previously
 defined in the input script.  If no bracketed term is appended, the per-atom
 vector calculated by the fix is used.  If a bracketed term containing an index
 :math:`I` is appended, the :math:`I^\text{th}` column of the per-atom array
 calculated by the fix is used.  Note that some fixes only produce their values
-on certain timesteps, which must be compatible with *Nevery*, else an error
-will result.  Users can also write code for their own fix styles and
-:doc:`add them to LAMMPS <Modify>`.  See the discussion above for how I can be
-specified with a wildcard asterisk to effectively specify multiple values.
+on certain timesteps, which must be compatible with :math:`N_\text{every}`,
+else an error will result.  Users can also write code for their own fix styles
+and :doc:`add them to LAMMPS <Modify>`.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
+multiple values.
 
-If a value begins with "v\_", a variable name must follow which has
+If a value begins with "v\_," a variable name must follow which has
 been previously defined in the input script as an
 :doc:`atom-style variable <variable>`. Variables of style *atom* can reference
 thermodynamic keywords or invoke other computes, fixes, or variables
@@ -170,7 +171,7 @@ various :doc:`output commands <Howto_output>`.  A vector is produced if
 only a single quantity is averaged by this fix.  If two or more
 quantities are averaged, then an array of values is produced.  The
 per-atom values can only be accessed on timesteps that are multiples
-of *Nfreq* since that is when averaging is performed.
+of :math:`N_\text{freq}` since that is when averaging is performed.
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.  This fix is not invoked during
diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst
index 2ea3bce905..a014e587eb 100644
--- a/doc/src/fix_ave_chunk.rst
+++ b/doc/src/fix_ave_chunk.rst
@@ -6,7 +6,7 @@ fix ave/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/chunk Nevery Nrepeat Nfreq chunkID value1 value2 ... keyword args ...
 
@@ -165,25 +165,27 @@ array with three columns:
 
 .. note::
 
-   This fix works by creating an array of size *Nchunk* by Nvalues
-   on each processor.  *Nchunk* is the number of chunks which is defined
-   by the :doc:`compute chunk/atom <compute_chunk_atom>` command.
-   Nvalues is the number of input values specified.  Each processor loops
-   over its atoms, tallying its values to the appropriate chunk.  Then
-   the entire array is summed across all processors.  This means that
-   using a large number of chunks will incur an overhead in memory and
+   This fix works by creating an array of size
+   :math:`N_\text{chunk} \times N_\text{values}` on each processor.
+   :math:`N_\text{chunk}` is the number of chunks, which is defined by the
+   :doc:`compute chunk/atom <compute_chunk_atom>` command.
+   :math:`N_\text{values}` is the number of input values specified.
+   Each processor loops over its atoms, tallying its values to the appropriate
+   chunk.  Then the entire array is summed across all processors.  This means
+   that using a large number of chunks will incur an overhead in memory and
    computational cost (summing across processors), so be careful to
    define a reasonable number of chunks.
 
 ----------
 
-The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-time steps the input values will be accessed and contribute to the
-average.  The final averaged quantities are generated on time steps
-that are a multiples of *Nfreq*\ .  The average is over *Nrepeat*
-quantities, computed in the preceding portion of the simulation every
-*Nevery* time steps.  *Nfreq* must be a multiple of *Nevery* and
-*Nevery* must be non-zero even if *Nrepeat* is 1.  Also, the time steps
+The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}`
+arguments specify on what time steps the input values will be accessed and
+contribute to the average.  The final averaged quantities are generated on time
+steps that are a multiples of :math:`N_\text{freq}`\ .  The average is over
+:math:`N_\text{repeat}` quantities, computed in the preceding portion of the
+simulation every :math:`N_\text{every}` time steps.  :math:`N_\text{freq}`
+must be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be
+non-zero even if :math:`N_\text{repeat} = 1`\ .  Also, the time steps
 contributing to the average value cannot overlap (i.e.,
 :math:`N_\text{repeat}N_\text{every}` cannot exceed :math:`N_\text{freq}`).
 
@@ -196,30 +198,30 @@ time step 200, etc.  If :math:`N_\text{repeat}=1` and
 generated on time steps 100, 200, etc.
 
 Each input value can also be averaged over the atoms in each chunk.
-The way the averaging is done across the *Nrepeat* time steps to
-produce output on the *Nfreq* time steps, and across multiple *Nfreq*
-outputs, is determined by the *norm* and *ave* keyword settings, as
-discussed below.
+The way the averaging is done across the :math:`N_\text{repeat}` time steps to
+produce output on the :math:`N_\text{freq}` time steps, and across multiple
+:math:`N_\text{freq}` outputs, is determined by the *norm* and *ave* keyword
+settings, as discussed below.
 
 .. note::
 
-   To perform per-chunk averaging within a *Nfreq* time window, the
-   number of chunks *Nchunk* defined by the :doc:`compute chunk/atom
-   <compute_chunk_atom>` command must remain constant.  If the *ave*
-   keyword is set to *running* or *window* then *Nchunk* must remain
-   constant for the duration of the simulation.  This fix forces the
-   chunk/atom compute specified by chunkID to hold *Nchunk* constant
-   for the appropriate time windows, by not allowing it to
-   re-calculate *Nchunk*, which can also affect how it assigns chunk
-   IDs to atoms.  This is particularly important to understand if the
-   chunks defined by the :doc:`compute chunk/atom
+   To perform per-chunk averaging within a :math:`N_\text{freq}` time window,
+   the number of chunks :math:`N_\text{chunk}` defined by the
+   :doc:`compute chunk/atom <compute_chunk_atom>` command must remain
+   constant.  If the *ave* keyword is set to *running* or *window* then
+   :math:`N_\text{chunk}` must remain constant for the duration of the
+   simulation.  This fix forces the chunk/atom compute specified by chunkID to
+   hold :math:`N_\text{chunk}` constant for the appropriate time windows,
+   by not allowing it to re-calculate :math:`N_\text{chunk}`, which can also
+   affect how it assigns chunk IDs to atoms.  This is particularly important to
+   understand if the chunks defined by the :doc:`compute chunk/atom
    <compute_chunk_atom>` command are spatial bins.  If its *units*
    keyword is set to *box* or *lattice*, then the number of bins
-   *Nchunk* and size of each bin will be fixed over the *Nfreq* time
-   window, which can affect which atoms are discarded if the
-   simulation box size changes.  If its *units* keyword is set to
-   *reduced*, then the number of bins *Nchunk* will still be fixed,
-   but the size of each bin can vary at each time step if the
+   :math:`N_\text{chunk}` and size of each bin will be fixed over the
+   :math:`N_\text{freq}` time window, which can affect which atoms are
+   discarded if the simulation box size changes.  If its *units* keyword is set
+   to *reduced*, then the number of bins :math:`N_\text{chunk}` will still be
+   fixed, but the size of each bin can vary at each time step if the
    simulation box size changes (e.g., for an NPT simulation).
 
 ----------
@@ -286,7 +288,7 @@ together as one set of atoms to calculate their temperature.  The
 compute allows the center-of-mass velocity of each chunk to be
 subtracted before calculating the temperature; this fix does not.
 
-If a value begins with "c\_", a compute ID must follow which has been
+If a value begins with "c\_," a compute ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
@@ -295,18 +297,18 @@ their own compute styles and :doc:`add them to LAMMPS <Modify>`.
 See the discussion above for how I can be specified with a wildcard
 asterisk to effectively specify multiple values.
 
-If a value begins with "f\_", a fix ID must follow which has been
+If a value begins with "f\_," a fix ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the fix is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the fix is used.  Note that some fixes only produce
 their values on certain time steps, which must be compatible with
-*Nevery*, else an error results.  Users can also write code for their
-own fix styles and :doc:`add them to LAMMPS <Modify>`.  See the
+:math:`N_\text{every}`, else an error results.  Users can also write code for
+their own fix styles and :doc:`add them to LAMMPS <Modify>`.  See the
 discussion above for how I can be specified with a wildcard asterisk
 to effectively specify multiple values.
 
-If a value begins with "v\_", a variable name must follow which has
+If a value begins with "v\_," a variable name must follow which has
 been previously defined in the input script.  Variables of style
 *atom* can reference thermodynamic keywords and various per-atom
 attributes, or invoke other computes, fixes, or variables when they
@@ -319,72 +321,75 @@ Additional optional keywords also affect the operation of this fix
 and its outputs.
 
 The *norm* keyword affects how averaging is done for the per-chunk
-values that are output every *Nfreq* time steps.
+values that are output every :math:`N_\text{freq}` time steps.
 
-It the *norm* setting is *all*, which is the default, a chunk value is
-summed over all atoms in all *Nrepeat* samples, as is the count of
+It the *norm* setting is *all*, which is the default, a chunk value is summed
+over all atoms in all :math:`N_\text{repeat}` samples, as is the count of
 atoms in the chunk.  The averaged output value for the chunk on the
-*Nfreq* time steps is Total-sum / Total-count.  In other words it is an
-average over atoms across the entire *Nfreq* timescale.  For the
-*density/number* and *density/mass* values, the volume (bin volume or
+:math:`N_\text{freq}` time steps is Total-sum / Total-count.  In other words it
+is an average over atoms across the entire :math:`N_\text{freq}` timescale.
+For the *density/number* and *density/mass* values, the volume (bin volume or
 system volume) used in the final normalization will be the volume at
-the final *Nfreq* time step. For the *temp* values, degrees of freedom
-and kinetic energy are summed separately across the entire *Nfreq*
-timescale, and the output value is calculated by dividing those two
-sums.
+the final :math:`N_\text{freq}` time step. For the *temp* values, degrees of
+freedom and kinetic energy are summed separately across the entire
+:math:`N_\text{freq}` timescale, and the output value is calculated by dividing
+those two sums.
 
 If the *norm* setting is *sample*, the chunk value is summed over
 atoms for each sample, as is the count, and an "average sample value"
-is computed for each sample, i.e. Sample-sum / Sample-count.  The
-output value for the chunk on the *Nfreq* time steps is the average of
-the *Nrepeat* "average sample values" (i.e., the sum of *Nrepeat*
-"average sample values" divided by *Nrepeat*\ ).  In other words, it is an
-average of an average.  For the *density/number* and *density/mass*
-values, the volume (bin volume or system volume) used in the
-per-sample normalization will be the current volume at each sampling
-step.
+is computed for each sample (i.e., Sample-sum / Sample-count).  The
+output value for the chunk on the :math:`N_\text{freq}` time steps is the
+average of the :math:`N_\text{repeat}` "average sample values" (i.e., the sum
+of :math:`N_\text{repeat}` "average sample values" divided by
+:math:`N_\text{repeat}`\ ).  In other words, it is an average of an average.
+For the *density/number* and *density/mass* values, the volume (bin volume or
+system volume) used in the per-sample normalization will be the current volume
+at each sampling step.
 
 If the *norm* setting is *none*, a similar computation as for the
 *sample* setting is done, except the individual "average sample
-values" are "summed sample values".  A summed sample value is simply
+values" are "summed sample values."  A summed sample value is simply
 the chunk value summed over atoms in the sample, without dividing by
 the number of atoms in the sample.  The output value for the chunk on
-the *Nfreq* timesteps is the average of the *Nrepeat* "summed sample
-values" (i.e., the sum of *Nrepeat* "summed sample values" divided by
-*Nrepeat*\ ).  For the *density/number* and *density/mass* values, the
+the :math:`N_\text{freq}` timesteps is the average of the
+:math:`N_\text{repeat}` "summed sample values" (i.e., the sum of
+:math:`N_\text{repeat}` "summed sample values" divided by
+:math:`N_\text{repeat}`\ ).
+For the *density/number* and *density/mass* values, the
 volume (bin volume or system volume) used in the per-sample sum
 normalization will be the current volume at each sampling step.
 
 The *ave* keyword determines how the per-chunk values produced every
-*Nfreq* steps are averaged with values produced on previous steps that
-were multiples of *Nfreq*, before they are accessed by another output
-command or written to a file.
+:math:`N_\text{freq}` steps are averaged with values produced on previous steps
+that were multiples of :math:`N_\text{freq}`, before they are accessed by
+another output command or written to a file.
 
 If the *ave* setting is *one*, which is the default, then the chunk
-values produced on timesteps that are multiples of *Nfreq* are
+values produced on timesteps that are multiples of :math:`N_\text{freq}` are
 independent of each other; they are output as-is without further averaging.
 
 If the *ave* setting is *running*, then the chunk values produced on
-timesteps that are multiples of *Nfreq* are summed and averaged in a
-cumulative sense before being output.  Each output chunk value is thus
+timesteps that are multiples of :math:`N_\text{freq}` are summed and averaged
+in a cumulative sense before being output.  Each output chunk value is thus
 the average of the chunk value produced on that timestep with all
 preceding values for the same chunk.  This running average begins when
 the fix is defined; it can only be restarted by deleting the fix via
 the :doc:`unfix <unfix>` command, or re-defining the fix by re-specifying it.
 
 If the *ave* setting is *window*, then the chunk values produced on
-timesteps that are multiples of *Nfreq* are summed and averaged within
-a moving "window" of time, so that the last :math:`M` values for the same
-chunk are used to produce the output.  For example, if :math:`M = 3` and
+timesteps that are multiples of :math:`N_\text{freq}` are summed and averaged
+within a moving "window" of time, so that the last :math:`M` values for the
+same chunk are used to produce the output.  For example, if :math:`M = 3` and
 :math:`N_\text{freq} = 1000`, then the output on step 10000 will be the average
-of the individual chunk values on steps 8000,9000,10000.  Outputs on early
-steps will average over less than :math:`M` values if they are not available.
+of the individual chunk values on time steps 8000, 9000, and 10000.  Outputs on
+early steps will average over less than :math:`M` values if they are not
+available.
 
 The *bias* keyword specifies the ID of a temperature compute that
 removes a "bias" velocity from each atom, specified as *bias-ID*\ .
 It is only used when the *temp* value is calculated, to compute the
 thermal temperature of each chunk after the translational kinetic
-energy components have been altered in a prescribed way, (e.g., to
+energy components have been altered in a prescribed way (e.g., to
 remove a flow velocity profile).  See the doc pages for individual
 computes that calculate a temperature to see which ones implement a bias.
 
@@ -396,7 +401,7 @@ temperature for some kinds of chunks.  Here are three examples:
 
 If spatially binned chunks contain some number of water molecules and
 :doc:`fix shake <fix_shake>` is used to make each molecule rigid, then
-you could calculate a temperature with 6 degrees of freedom (DOF) (three
+you could calculate a temperature with six degrees of freedom (DOF) (three
 translational, three rotational) per molecule by setting *adof* to 2.0.
 
 If :doc:`compute temp/partial <compute_temp_partial>` is used with the
@@ -410,16 +415,13 @@ set to the remaining degrees of freedom for the entire molecule
 (entire chunk in this case), that is, 6 for 3d or 3 for 2d for a rigid
 molecule.
 
-..
-    FIXME need to make *Nfreq* vs. :math:`N_\text{freq}` consistent.
-
-The *file* keyword allows a filename to be specified.  Every *Nfreq*
-timesteps, a section of chunk info will be written to a text file in
-the following format.  A line with the timestep and number of chunks
-is written.  Then one line per chunk is written, containing the chunk
-ID (1-Nchunk), an optional original ID value, optional coordinate
-values for chunks that represent spatial bins, the number of atoms in
-the chunk, and one or more calculated values.  More explanation of the
+The *file* keyword allows a filename to be specified.  Every
+:math:`N_\text{freq}` timesteps, a section of chunk info will be written to a
+text file in the following format.  A line with the timestep and number of
+chunks is written.  Then one line per chunk is written, containing the chunk
+ID :math:`(1-N_\text{chunk}),` an optional original ID value, optional
+coordinate values for chunks that represent spatial bins, the number of atoms
+in the chunk, and one or more calculated values.  More explanation of the
 optional values is given below.  The number of values in each line
 corresponds to the number of values specified in the fix ave/chunk
 command.  The number of atoms and the value(s) are summed or average
@@ -432,10 +434,10 @@ output.  This option can only be used with the *ave running* setting.
 The *format* keyword sets the numeric format of each value when it is
 printed to a file via the *file* keyword.  Note that all values are
 floating point quantities.  The default format is %g.  You can specify
-a higher precision if desired, e.g. %20.16g.
+a higher precision if desired (e.g., %20.16g).
 
 The *title1* and *title2* and *title3* keywords allow specification of
-the strings that will be printed as the first 3 lines of the output
+the strings that will be printed as the first three lines of the output
 file, assuming the *file* keyword was used.  LAMMPS uses default
 values for each of these, so they do not need to be specified.
 
@@ -450,34 +452,33 @@ By default, these header lines are as follows:
 In the first line, ID and name are replaced with the fix-ID and group
 name.  The second line describes the two values that are printed at
 the first of each section of output.  In the third line the values are
-replaced with the appropriate value names, e.g. fx or c_myCompute[2].
+replaced with the appropriate value names (e.g., *fx* or c_myCompute[2]).
 
 The words in parenthesis only appear with corresponding columns if the
 chunk style specified for the :doc:`compute chunk/atom
 <compute_chunk_atom>` command supports them.  The OrigID column is
 only used if the *compress* keyword was set to *yes* for the
 :doc:`compute chunk/atom <compute_chunk_atom>` command.  This means
-that the original chunk IDs (e.g. molecule IDs) will have been
+that the original chunk IDs (e.g., molecule IDs) will have been
 compressed to remove chunk IDs with no atoms assigned to them.  Thus a
 compressed chunk ID of 3 may correspond to an original chunk ID or
-molecule ID of
-415.  The OrigID column will list 415 for the third chunk.
+molecule ID of 415.  The OrigID column will list 415 for the third chunk.
 
 The CoordN columns only appear if a *binning* style was used in the
 :doc:`compute chunk/atom <compute_chunk_atom>` command.  For *bin/1d*,
 *bin/2d*, and *bin/3d* styles the column values are the center point
 of the bin in the corresponding dimension.  Just Coord1 is used for
-*bin/1d*, Coord2 is added for *bin/2d*, Coord3 is added for *bin/3d*\
-.  For *bin/sphere*, just Coord1 is used, and it is the radial
+*bin/1d*, Coord2 is added for *bin/2d*, Coord3 is added for *bin/3d*\ .
+For *bin/sphere*, just Coord1 is used, and it is the radial
 coordinate.  For *bin/cylinder*, Coord1 and Coord2 are used.  Coord1
 is the radial coordinate (away from the cylinder axis), and coord2 is
 the coordinate along the cylinder axis.
 
 Note that if the value of the *units* keyword used in the
 :doc:`compute chunk/atom command <compute_chunk_atom>` is *box* or
-*lattice*, the coordinate values will be in distance :doc:`units
-<units>`.  If the value of the *units* keyword is *reduced*, the
-coordinate values will be in unitless reduced units (0-1).  This is
+*lattice*, the coordinate values will be in distance :doc:`units <units>`.
+If the value of the *units* keyword is *reduced*, the
+coordinate values will be in unitless reduced units (0--1).  This is
 not true for the Coord1 value of style *bin/sphere* or *bin/cylinder*
 which both represent radial dimensions.  Those values are always in
 distance :doc:`units <units>`.
@@ -493,20 +494,21 @@ relevant to this fix.
 
 This fix computes a global array of values which can be accessed by
 various :doc:`output commands <Howto_output>`.  The values can only be
-accessed on timesteps that are multiples of *Nfreq* since that is when
-averaging is performed.  The global array has # of rows = the number
-of chunks *Nchunk* as calculated by the specified :doc:`compute
-chunk/atom <compute_chunk_atom>` command.  The # of columns =
-M+1+Nvalues, where M = 1 to 4, depending on whether the optional
+accessed on timesteps that are multiples of :math:`N_\text{freq}`, since that
+is when averaging is performed.  The global array has # of rows = the number
+of chunks :math:`N_\text{chunk}`, as calculated by the specified
+:doc:`compute chunk/atom <compute_chunk_atom>` command.  The # of columns is
+:math:`M+1+N_\text{values}`, where :math:`M \in \{1,\dotsc,4\}`,
+depending on whether the optional
 columns for OrigID and CoordN are used, as explained above.  Following
 the optional columns, the next column contains the count of atoms in
 the chunk, and the remaining columns are the Nvalue quantities.  When
-the array is accessed with a row I that exceeds the current number of
+the array is accessed with a row :math:`I` that exceeds the current number of
 chunks, than a 0.0 is returned by the fix instead of an error, since
 the number of chunks can vary as a simulation runs depending on how
 that value is computed by the compute chunk/atom command.
 
-The array values calculated by this fix are treated as "intensive",
+The array values calculated by this fix are treated as "intensive,"
 since they are typically already normalized by the count of atoms in
 each chunk.
 
@@ -521,7 +523,8 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/histo <fix_ave_histo>`, :doc:`fix ave/time <fix_ave_time>`,
+:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`,
+:doc:`fix ave/histo <fix_ave_histo>`, :doc:`fix ave/time <fix_ave_time>`,
 :doc:`variable <variable>`, :doc:`fix ave/correlate <fix_ave_correlate>`
 
 Default
diff --git a/doc/src/fix_ave_correlate.rst b/doc/src/fix_ave_correlate.rst
index 6653b91d91..a5098af398 100644
--- a/doc/src/fix_ave_correlate.rst
+++ b/doc/src/fix_ave_correlate.rst
@@ -6,7 +6,7 @@ fix ave/correlate command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/correlate Nevery Nrepeat Nfreq value1 value2 ... keyword args ...
 
@@ -73,10 +73,12 @@ Description
 
 Use one or more global scalar values as inputs every few timesteps,
 calculate time correlations between them at varying time intervals,
-and average the correlation data over longer timescales.  The
-resulting correlation values can be time integrated by
-:doc:`variables <variable>` or used by other :doc:`output commands <Howto_output>` such as :doc:`thermo_style custom <thermo_style>`, and can also be written to a file.  See the
-:doc:`fix ave/correlate/long <fix_ave_correlate_long>` command for an
+and average the correlation data over longer timescales.  The resulting
+correlation values can be time integrated by
+:doc:`variables <variable>` or used by other
+:doc:`output commands <Howto_output>` such as
+:doc:`thermo_style custom <thermo_style>`, and can also be written to a file.
+See the :doc:`fix ave/correlate/long <fix_ave_correlate_long>` command for an
 alternate method for computing correlation functions efficiently over
 very long time windows.
 
@@ -89,9 +91,11 @@ Each listed value can be the result of a :doc:`compute <compute>` or
 :doc:`variable <variable>`.  In each case, the compute, fix, or variable
 must produce a global quantity, not a per-atom or local quantity.  If
 you wish to spatial- or time-average or histogram per-atom quantities
-from a compute, fix, or variable, then see the :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/atom <fix_ave_atom>`, or
+from a compute, fix, or variable, then see the
+:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/atom <fix_ave_atom>`, or
 :doc:`fix ave/histo <fix_ave_histo>` commands.  If you wish to convert a
-per-atom quantity into a single global value, see the :doc:`compute reduce <compute_reduce>` command.
+per-atom quantity into a single global value, see the
+:doc:`compute reduce <compute_reduce>` command.
 
 The input values must be all scalars.  What kinds of
 correlations between input values are calculated is determined by the
@@ -110,16 +114,16 @@ be used, since they produce per-atom values.
 For input values from a compute or fix or variable , the bracketed
 index I can be specified using a wildcard asterisk with the index to
 effectively specify multiple values.  This takes the form "\*" or
-"\*n" or "n\*" or "m\*n".  If N = the size of the vector, then an
-asterisk with no numeric values means all indices from 1 to N.  A
+"\*n" or "m\*" or "m\*n".  If :math:`N` is the size of the vector, then an
+asterisk with no numeric values means all indices from 1 to :math:`N`.  A
 leading asterisk means all indices from 1 to n (inclusive).  A
-trailing asterisk means all indices from n to N (inclusive).  A middle
-asterisk means all indices from m to n (inclusive).
+trailing asterisk means all indices from m to :math:`N` (inclusive).
+A middle asterisk means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual elements of the
-vector had been listed one by one.  E.g. these 2 fix ave/correlate
-commands are equivalent, since the :doc:`compute pressure
-<compute_pressure>` command creates a global vector with 6 values.
+vector had been listed one by one.  For example, the following two fix
+ave/correlate commands are equivalent, since the :doc:`compute pressure
+<compute_pressure>` command creates a global vector with six values:
 
 .. code-block:: LAMMPS
 
@@ -139,151 +143,161 @@ commands are equivalent, since the :doc:`compute pressure
 
 ----------
 
-The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-timesteps the input values will be used to calculate correlation data.
-The input values are sampled every *Nevery* timesteps.  The
-correlation data for the preceding samples is computed on timesteps
-that are a multiple of *Nfreq*\ .  Consider a set of samples from some
-initial time up to an output timestep.  The initial time could be the
-beginning of the simulation or the last output time; see the *ave*
+The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}`
+arguments specify on what timesteps the input values will be used to calculate
+correlation data.  The input values are sampled every :math:`N_\text{every}`
+time steps.  The correlation data for the preceding samples is computed on
+time steps that are a multiple of :math:`N_\text{freq}`\ .  Consider a set of
+samples from some initial time up to an output timestep.  The initial time
+could be the beginning of the simulation or the last output time; see the *ave*
 keyword for options.  For the set of samples, the correlation value
-Cij is calculated as:
+:math:`C_{ij}` is calculated as:
 
-.. parsed-literal::
+.. math::
 
-   Cij(delta) = ave(Vi(t)\*Vj(t+delta))
+   C_{ij}(\Delta t) = \left\langle V_i(t) V_j(t+\Delta t)\right\rangle,
 
-which is the correlation value between input values Vi and Vj,
-separated by time delta.  Note that the second value Vj in the pair is
-always the one sampled at the later time.  The ave() represents an
-average over every pair of samples in the set that are separated by
-time delta.  The maximum delta used is of size (\ *Nrepeat*\ -1)\*\ *Nevery*\ .
-Thus the correlation between a pair of input values yields *Nrepeat*
-correlation datums:
+which is the correlation value between input values :math:`V_i` and
+:math:`V_j`, separated by time :math:`\Delta t`.  Note that the second value
+:math:`V_j` in the pair is always the one sampled at the later time.  The
+average is an average over every pair of samples in the set that are separated
+by time :math:`\Delta t`.  The maximum :math:`\Delta t` used is of size
+:math:`(N_\text{repeat} - 1) N_\text{every}`\ .
+Thus the correlation between a pair of input values yields
+:math:`N_\text{repeat}` correlation data:
 
-.. parsed-literal::
+.. math::
 
-   Cij(0), Cij(Nevery), Cij(2\*Nevery), ..., Cij((Nrepeat-1)\*Nevery)
+   C_{ij}(0), C_{ij}(N_\text{every}), C_{ij}(2N_\text{every}), \dotsc,
+     C_{ij}\bigl((N_\text{repeat}-1) N_\text{every}\bigr)
 
-For example, if Nevery=5, Nrepeat=6, and Nfreq=100, then values on
-timesteps 0,5,10,15,...,100 will be used to compute the final averages
-on timestep 100.  Six averages will be computed: Cij(0), Cij(5),
-Cij(10), Cij(15), Cij(20), and Cij(25).  Cij(10) on timestep 100 will
-be the average of 19 samples, namely Vi(0)\*Vj(10), Vi(5)\*Vj(15),
-Vi(10)\*V j20), Vi(15)\*Vj(25), ..., Vi(85)\*Vj(95), Vi(90)\*Vj(100).
+For example, if :math:`N_\text{every}=5`, :math:`N_\text{repeat}=6`, and
+:math:`N_\text{freq}=100`, then values on time steps
+:math:`0, 5, 10, 15,\dotsc,100` will be used to compute the final averages
+on time step 100.  Six averages will be computed: :math:`C_{ij}(0)`,
+:math:`C_{ij}(5)`, :math:`C_{ij}(10)`, :math:`C_{ij}(15)`, :math:`C_{ij}(20)`,
+and :math:`C_{ij}(25)`.  :math:`C_{ij}(10)` on time step 100 will
+be the average of 19 samples, namely :math:`V_i(0) V_j(10)`,
+:math:`V_i(5) V_j(15)`, :math:`V_i(10) V_j(20)`,
+:math:`V_i(15) V_j(25), \dotsc,`
+:math:`V_i(85) V_j(95)`, and :math:`V_i(90) V_j(100)`.
 
-*Nfreq* must be a multiple of *Nevery*\ ; *Nevery* and *Nrepeat* must be
-non-zero.  Also, if the *ave* keyword is set to *one* which is the
-default, then *Nfreq* >= (\ *Nrepeat*\ -1)\*\ *Nevery* is required.
+:math:`N_\text{freq}` must be a multiple of :math:`N_\text{every}`;
+:math:`N_\text{every}` and :math:`N_\text{repeat}` must be non-zero.
+Also, if the *ave* keyword is set to *one* which is the default, then
+:math:`N_\text{freq} \ge (N_\text{repeat} -1) N_\text{every}` is required.
 
 ----------
 
-If a value begins with "c\_", a compute ID must follow which has been
+If a value begins with "c\_," a compute ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the compute is used.  If a
-bracketed term is appended, the Ith element of the global vector
-calculated by the compute is used.  See the discussion above for how I
-can be specified with a wildcard asterisk to effectively specify
+bracketed term is appended, the :math:`I^\text{th}` element of the global
+vector calculated by the compute is used.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
 multiple values.
 
 Note that there is a :doc:`compute reduce <compute_reduce>` command
-which can sum per-atom quantities into a global scalar or vector which
-can thus be accessed by fix ave/correlate.  Or it can be a compute
-defined not in your input script, but by :doc:`thermodynamic output <thermo_style>` or other fixes such as :doc:`fix nvt <fix_nh>`
+that can sum per-atom quantities into a global scalar or vector which
+can then be accessed by fix ave/correlate.  It can also be a compute defined
+not in your input script, but by :doc:`thermodynamic output <thermo_style>`
+or other fixes such as :doc:`fix nvt <fix_nh>`
 or :doc:`fix temp/rescale <fix_temp_rescale>`.  See the doc pages for
 these commands which give the IDs of these computes.  Users can also
 write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
 
-If a value begins with "f\_", a fix ID must follow which has been
+If a value begins with "f\_," a fix ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the fix is used.  If a
-bracketed term is appended, the Ith element of the global vector
-calculated by the fix is used.  See the discussion above for how I can
-be specified with a wildcard asterisk to effectively specify multiple
-values.
+bracketed term is appended, the :math:`I^\text{th}` element of the global
+vector calculated by the fix is used.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
+multiple values.
 
 Note that some fixes only produce their values on certain timesteps,
-which must be compatible with *Nevery*, else an error will result.
-Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
+which must be compatible with :math:`N_\text{every}`, else an error will
+result.  Users can also write code for their own fix styles and
+:doc:`add them to LAMMPS <Modify>`.
 
-If a value begins with "v\_", a variable name must follow which has
-been previously defined in the input script.  Only equal-style or
-vector-style variables can be referenced; the latter requires a
-bracketed term to specify the Ith element of the vector calculated by
-the variable.  See the :doc:`variable <variable>` command for details.
-Note that variables of style *equal* or *vector* define a formula
-which can reference individual atom properties or thermodynamic
-keywords, or they can invoke other computes, fixes, or variables when
-they are evaluated, so this is a very general means of specifying
-quantities to time correlate.
+If a value begins with "v\_," a variable name must follow which has been
+previously defined in the input script.  Only equal-style or vector-style
+variables can be referenced; the latter requires a bracketed term to specify
+the :math:`I^\text{th}` element of the vector calculated by the variable.
+See the :doc:`variable <variable>` command for details. Note that variables of
+style *equal* or *vector* define a formula which can reference individual atom
+properties or thermodynamic keywords, or they can invoke other computes, fixes,
+or variables when they are evaluated, so this is a very general means of
+specifying quantities to time correlate.
 
 ----------
 
 Additional optional keywords also affect the operation of this fix.
 
 The *type* keyword determines which pairs of input values are
-correlated with each other.  For N input values Vi, for i = 1 to N,
-let the number of pairs = Npair.  Note that the second value in the
-pair Vi(t)\*Vj(t+delta) is always the one sampled at the later time.
+correlated with each other.  For :math:`N` input values :math:`V_i`,
+with :math:`i \in \{1,\dotsc,N\}`, let the number of pairs be
+:math:`N_\text{pair}`.  Note that the second value in the
+pair, :math:`V_i(t) V_j(t+\Delta t)`, is always the one sampled at the later
+time.
 
 * If *type* is set to *auto* then each input value is correlated with
-  itself.  I.e. Cii = Vi\*Vi, for i = 1 to N, so Npair = N.
-* If *type* is set
-  to *upper* then each input value is correlated with every succeeding
-  value.  I.e. Cij = Vi\*Vj, for i < j, so Npair = N\*(N-1)/2.
-* If *type* is set
-  to *lower* then each input value is correlated with every preceding
-  value.  I.e. Cij = Vi\*Vj, for i > j, so Npair = N\*(N-1)/2.
+  itself (i.e., :math:`C_{ii} = V_i^2` for :math:`i \in \{1,\dotsc,N\}`,
+  so :math:`N_\text{pair} = N`).
+* If *type* is set to *upper* then each input value is correlated with every
+  succeeding value (i.e., :math:`C_{ij} = V_i V_j` for :math:`i < j`, so
+  :math:`N_\text{pair} = N (N-1)/2`).
+* If *type* is set to *lower* then each input value is correlated with every
+  preceding value (i.e., :math:`C_{ij} = V_i V_j` for :math:`i > j`, so
+  :math:`N_\text{pair} = N(N-1)/2`).
 * If *type* is set to *auto/upper* then each input value is correlated
-  with itself and every succeeding value.  I.e. Cij = Vi\*Vj, for i >= j,
-  so Npair = N\*(N+1)/2.
+  with itself and every succeeding value (i.e., :math:`C_{ij} = V_i V_j`
+  for :math:`i \ge j`, so :math:`N_\text{pair} = N(N+1)/2`).
 * If *type* is set to *auto/lower* then each input value is correlated
-  with itself and every preceding value.  I.e. Cij = Vi\*Vj, for i <= j,
-  so Npair = N\*(N+1)/2.
+  with itself and every preceding value (i.e., :math:`C_{ij} = V_i V_j`
+  for :math:`i \le j`, so :math:`N_\text{pair} = N(N+1)/2`).
 * If *type* is set to *full* then each input value is correlated with
-  itself and every other value.  I.e. Cij = Vi\*Vj, for i,j = 1,N so
-  Npair = N\^2.
+  itself and every other value (i.e., :math:`C_{ij} = V_i V_j` for
+  :math:`\{i,j\} = \{1,N\}`, so :math:`N_\text{pair} = N^2`).
 
-The *ave* keyword determines what happens to the accumulation of
-correlation samples every *Nfreq* timesteps.  If the *ave* setting is
-*one*, then the accumulation is restarted or zeroed every *Nfreq*
-timesteps.  Thus the outputs on successive *Nfreq* timesteps are
+The *ave* keyword determines what happens to the accumulation of correlation
+samples every :math:`N_\text{freq}` timesteps.  If the *ave* setting is *one*,
+then the accumulation is restarted or zeroed every :math:`N_\text{freq}`
+timesteps.  Thus the outputs on successive :math:`N_\text{freq}` timesteps are
 essentially independent of each other.  The exception is that the
-Cij(0) = Vi(T)\*Vj(T) value at a timestep T, where T is a multiple of
-*Nfreq*, contributes to the correlation output both at time T and at
-time T+Nfreq.
+:math:`C_{ij}(0) = V_i(t) V_j(t)` value at a time step :math:`t`, where
+:math:`t` is a multiple of :math:`N_\text{freq}`, contributes to the
+correlation output both at time :math:`t` and at time :math:`t+N_\text{freq}`.
 
-If the *ave* setting is *running*, then the accumulation is never
-zeroed.  Thus the output of correlation data at any timestep is the
-average over samples accumulated every *Nevery* steps since the fix
-was defined.  it can only be restarted by deleting the fix via the
-:doc:`unfix <unfix>` command, or by re-defining the fix by re-specifying
-it.
+If the *ave* setting is *running*, then the accumulation is never zeroed.
+Thus the output of correlation data at any timestep is the average over samples
+accumulated every :math:`N_\text{every}` steps since the fix was defined.
+It can only be restarted by deleting the fix via the :doc:`unfix <unfix>`
+command, or by re-defining the fix by re-specifying it.
 
-The *start* keyword specifies what timestep the accumulation of
+The *start* keyword specifies what time step the accumulation of
 correlation samples will begin on.  The default is step 0.  Setting it
 to a larger value can avoid adding non-equilibrated data to the
 correlation averages.
 
-The *prefactor* keyword specifies a constant which will be used as a
-multiplier on the correlation data after it is averaged.  It is
-effectively a scale factor on Vi\*Vj, which can be used to account for
-the size of the time window or other unit conversions.
+The *prefactor* keyword specifies a constant which will be used as a multiplier
+on the correlation data after it is averaged.  It is effectively a scale factor
+on :math:`V_i V_j`, which can be used to account for the size of the time
+window or other unit conversions.
 
-The *file* keyword allows a filename to be specified.  Every *Nfreq*
-steps, an array of correlation data is written to the file.  The
-number of rows is *Nrepeat*, as described above.  The number of
-columns is the Npair+2, also as described above.  Thus the file ends
-up to be a series of these array sections.
+The *file* keyword allows a filename to be specified.  Every
+:math:`N_\text{freq}` steps, an array of correlation data is written to the
+file.  The number of rows is :math:`N_\text{repeat}`, as described above.
+The number of columns is the :math:`N_\text{pair}+2`, also as described above.
+Thus the file ends up to be a series of these array sections.
 
 The *overwrite* keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
 output.  This option can only be used with the *ave running* setting.
 
-The *title1* and *title2* and *title3* keywords allow specification of
-the strings that will be printed as the first 3 lines of the output
-file, assuming the *file* keyword was used.  LAMMPS uses default
-values for each of these, so they do not need to be specified.
+The *title1*, *title2*, and *title3* keywords allow specification of
+the strings that will be printed as the first three lines of the output file,
+assuming the *file* keyword was used.  LAMMPS uses default values for each of
+these, so they do not need to be specified.
 
 By default, these header lines are as follows:
 
@@ -300,18 +314,19 @@ appropriate fields from the fix ave/correlate command.
 
 ----------
 
-Let Sij = a set of time correlation data for input values I and J,
-namely the *Nrepeat* values:
+Let :math:`S_{ij}` be a set of time correlation data for input values
+:math:`I` and :math:`J`, namely the :math:`N_\text{repeat}` values:
 
-.. parsed-literal::
+.. math::
 
-   Sij = Cij(0), Cij(Nevery), Cij(2\*Nevery), ..., Cij(\*Nrepeat-1)\*Nevery)
+   S_{ij} = C_{ij}(0), C_{ij}(N_\text{every}), C_{ij}(2N_\text{every}),
+    \dotsc, C_{ijI}\bigl((N_\text{repeat}-1) N_\text{every}\bigr)
 
-As explained below, these datums are output as one column of a global
+As explained below, these data are output as one column of a global
 array, which is effectively the correlation matrix.
 
 The *trap* function defined for :doc:`equal-style variables <variable>`
-can be used to perform a time integration of this vector of datums,
+can be used to perform a time integration of this vector of data,
 using a trapezoidal rule.  This is useful for calculating various
 quantities which can be derived from time correlation data.  If a
 normalization factor is needed for the time integration, it can be
@@ -322,40 +337,43 @@ included in the variable formula or via the *prefactor* keyword.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
-are relevant to this fix.
+No information about this fix is written to
+:doc:`binary restart files <restart>`.  None of the
+:doc:`fix_modify <fix_modify>` options are relevant to this fix.
 
 This fix computes a global array of values which can be accessed by
 various :doc:`output commands <Howto_output>`.  The values can only be
-accessed on timesteps that are multiples of *Nfreq* since that is when
-averaging is performed.  The global array has # of rows = *Nrepeat*
-and # of columns = Npair+2.  The first column has the time delta (in
-timesteps) between the pairs of input values used to calculate the
-correlation, as described above.  The second column has the number of
-samples contributing to the correlation average, as described above.
-The remaining Npair columns are for I,J pairs of the N input values,
-as determined by the *type* keyword, as described above.
+accessed on timesteps that are multiples of :math:`N_\text{freq}` since that is
+when averaging is performed.  The global array has # of rows
+:math:`N_\text{repeat}` and # of columns :math:`N_\text{pair}+2`.  The first
+column has the time :math:`\Delta t` (in time steps) between the pairs of input
+values used to calculate the correlation, as described above.  The second
+column has the number of samples contributing to the correlation average, as
+described above.  The remaining Npair columns are for :math:`I,J` pairs of the
+:math:`N` input values, as determined by the *type* keyword, as described
+above.
 
-* For *type* = *auto*, the Npair = N columns are ordered: C11, C22, ...,
-  CNN.
-* For *type* = *upper*, the Npair = N\*(N-1)/2 columns are ordered: C12,
-  C13, ..., C1N, C23, ..., C2N, C34, ..., CN-1N.
-* For *type* = *lower*, the Npair = N\*(N-1)/2 columns are ordered: C21,
-  C31, C32, C41, C42, C43, ..., CN1, CN2, ..., CNN-1.
-* For *type* = *auto/upper*, the Npair = N\*(N+1)/2 columns are ordered:
-  C11, C12, C13, ..., C1N, C22, C23, ..., C2N, C33, C34, ..., CN-1N,
-  CNN.
-* For *type* = *auto/lower*, the Npair = N\*(N+1)/2 columns are ordered:
-  C11, C21, C22, C31, C32, C33, C41, ..., C44, CN1, CN2, ..., CNN-1,
-  CNN.
-* For *type* = *full*, the Npair = N\^2 columns are ordered: C11, C12,
-  ..., C1N, C21, C22, ..., C2N, C31, ..., C3N, ..., CN1, ..., CNN-1,
-  CNN.
+* For *type* = *auto*, the :math:`N_\text{pair} = N` columns are ordered:
+  :math:`C_{11}, C_{22}, \dotsc, C_{NN}`
+* For *type* = *upper*, the :math:`N_\text{pair} = N(N-1)/2` columns are
+  ordered: :math:`C_{12}, C_{13}, \dotsc, C_{1N}, C_{23}, \dotsc, C_{2N},
+  C_{34}, \dotsc, C_{N-1,N}`
+* For *type* = *lower*, the :math:`N_\text{pair} = N(N-1)/2` columns are
+  ordered: :math:`C_{21}, C_{31}, C_{32}, C_{41}, C_{42}, C_{43I}, \dotsc,
+  C_{N1}, C_{N2}, \dotsc, C_{N,N-1}`
+* For *type* = *auto/upper*, the :math:`N_\text{pair} = N(N+1)/2` columns are
+  ordered: :math:`C_{11}, C_{12}, C_{13}, \dotsc, C_{1N}, C_{22}, C_{23},
+  \dotsc, C_{2N}, C_{33}, C_{34}, \dotsc, C_{N-1,N}, C_{NN}`
+* For *type* = *auto/lower*, the :math:`N_\text{pair} = N(N+1)/2` columns are
+  ordered: :math:`C_{11}, C_{21}, C_{22}, C_{31}, C_{32}, C_{33}, C_{41},
+  \dotsc, C_{44}, C_{N1}, C_{N2}, \dotsc, C_{N,N-1}, C_{NN}`
+* For *type* = *full*, the :math:`N_\text{pair} = N^2` columns are ordered:
+  :math:`C_{11}, C_{12}, \dotsc, C_{1N}, C_{21}, C_{22}, \dotsc, C_{2N},
+  C_{31}, \dotsc, C_{3N}, \dotsc, C_{N1}, \dotsc, C_{N,N-1}, C_{NN}`
 
-The array values calculated by this fix are treated as intensive.  If
+The array values calculated by this fix are treated as extensive.  If
 you need to divide them by the number of atoms, you must do this in a
-later processing step, e.g. when using them in a
-:doc:`variable <variable>`.
+later processing step (e.g., when using them in a :doc:`variable <variable>`).
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
@@ -368,7 +386,8 @@ Related commands
 """"""""""""""""
 
 :doc:`fix ave/correlate/long <fix_ave_correlate_long>`,
-:doc:`compute <compute>`, :doc:`fix ave/time <fix_ave_time>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`,
+:doc:`compute <compute>`, :doc:`fix ave/time <fix_ave_time>`,
+:doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`,
 :doc:`fix ave/histo <fix_ave_histo>`, :doc:`variable <variable>`
 
 Default

From ff10b2bc26d8cd5f0d3acd7159c3e208ed76a93f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 2 Sep 2022 05:42:35 -0400
Subject: [PATCH 425/443] modernize accessors and error handling in fixes
 box/relax and spring/chunk

---
 src/fix_box_relax.cpp    | 172 ++++++++++++++++++---------------------
 src/fix_spring_chunk.cpp |  47 +++++------
 2 files changed, 100 insertions(+), 119 deletions(-)

diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp
index 7988657339..756a62bb51 100644
--- a/src/fix_box_relax.cpp
+++ b/src/fix_box_relax.cpp
@@ -46,7 +46,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   id_temp(nullptr), id_press(nullptr), tflag(0), pflag(0)
 {
-  if (narg < 5) error->all(FLERR,"Illegal fix box/relax command");
+  if (narg < 5) utils::missing_cmd_args(FLERR, "fix box/relax", error);
 
   scalar_flag = 1;
   extscalar = 1;
@@ -89,7 +89,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
 
   while (iarg < narg) {
     if (strcmp(arg[iarg],"iso") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax iso", error);
       pcouple = XYZ;
       p_target[0] = p_target[1] = p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[0] = p_flag[1] = p_flag[2] = 1;
@@ -99,7 +99,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
       }
       iarg += 2;
     } else if (strcmp(arg[iarg],"aniso") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax aniso", error);
       pcouple = NONE;
       p_target[0] = p_target[1] = p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[0] = p_flag[1] = p_flag[2] = 1;
@@ -109,7 +109,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
       }
       iarg += 2;
     } else if (strcmp(arg[iarg],"tri") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax tri", error);
       pcouple = NONE;
       scalexy = scalexz = scaleyz = 0;
       p_target[0] = p_target[1] = p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
@@ -123,46 +123,43 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"x") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax x", error);
       p_target[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[0] = 1;
       deviatoric_flag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"y") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax y", error);
       p_target[1] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[1] = 1;
       deviatoric_flag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"z") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax z", error);
       p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[2] = 1;
       deviatoric_flag = 1;
       iarg += 2;
-      if (dimension == 2)
-        error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
+      if (dimension == 2) error->all(FLERR,"Fix box/relax z not allowed for a 2d simulation");
 
     } else if (strcmp(arg[iarg],"yz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax yz", error);
       p_target[3] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[3] = 1;
       deviatoric_flag = 1;
       scaleyz = 0;
       iarg += 2;
-      if (dimension == 2)
-        error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
+      if (dimension == 2) error->all(FLERR,"Fix box/relax yz not allowed for a 2d simulation");
     } else if (strcmp(arg[iarg],"xz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax xz", error);
       p_target[4] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[4] = 1;
       deviatoric_flag = 1;
       scalexz = 0;
       iarg += 2;
-      if (dimension == 2)
-        error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
+      if (dimension == 2) error->all(FLERR,"Fix box/relax xz not allowed for a 2d simulation");
     } else if (strcmp(arg[iarg],"xy") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax xy", error);
       p_target[5] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[5] = 1;
       deviatoric_flag = 1;
@@ -170,49 +167,50 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"couple") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax couple", error);
       if (strcmp(arg[iarg+1],"xyz") == 0) pcouple = XYZ;
       else if (strcmp(arg[iarg+1],"xy") == 0) pcouple = XY;
       else if (strcmp(arg[iarg+1],"yz") == 0) pcouple = YZ;
       else if (strcmp(arg[iarg+1],"xz") == 0) pcouple = XZ;
       else if (strcmp(arg[iarg+1],"none") == 0) pcouple = NONE;
-      else error->all(FLERR,"Illegal fix box/relax command");
+      else error->all(FLERR,"Illegal fix box/relax couple command: {} unknown", arg[iarg+1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"dilate") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax dilate", error);
       if (strcmp(arg[iarg+1],"all") == 0) allremap = 1;
       else if (strcmp(arg[iarg+1],"partial") == 0) allremap = 0;
-      else error->all(FLERR,"Illegal fix box/relax command");
+      else error->all(FLERR,"Illegal fix box/relax dilate command: {} unkown", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"vmax") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax vmax", error);
       vmax = utils::numeric(FLERR,arg[iarg+1],false,lmp);
+      if (vmax <= 0.0) error->all(FLERR,"Fix box/relax vmax value {} must be > 0", vmax);
       iarg += 2;
     } else if (strcmp(arg[iarg],"nreset") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax nreset", error);
       nreset_h0 = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nreset_h0 < 0) error->all(FLERR,"Illegal fix box/relax command");
+      if (nreset_h0 < 0) error->all(FLERR,"Fix box/relax nreset value {} must be >= 0", nreset_h0);
       iarg += 2;
     } else if (strcmp(arg[iarg],"scalexy") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax scalexy", error);
       scalexy = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"scalexz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax scalexz", error);
       scalexz = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"scaleyz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax scaleyz", error);
       scaleyz = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"fixedpoint") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix box/relax fixedpoint", error);
       fixedpoint[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       fixedpoint[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       fixedpoint[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       iarg += 4;
-    } else error->all(FLERR,"Illegal fix box/relax command");
+    } else error->all(FLERR,"Unknown fix box/relax keyword {}", arg[iarg]);
   }
 
   if (p_flag[0]) box_change |= BOX_CHANGE_X;
@@ -245,61 +243,55 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   // require periodicity in tensile dimension
 
   if (p_flag[0] && domain->xperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with non-periodic x dimension");
   if (p_flag[1] && domain->yperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with non-periodic y dimension");
   if (p_flag[2] && domain->zperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with non-periodic z dimension");
 
   // require periodicity in 2nd dim of off-diagonal tilt component
 
   if (p_flag[3] && domain->zperiodic == 0)
-    error->all(FLERR,
-               "Cannot use fix box/relax on a 2nd non-periodic dimension");
+    error->all(FLERR, "Cannot use fix box/relax yz with non-periodic z dimension");
   if (p_flag[4] && domain->zperiodic == 0)
-    error->all(FLERR,
-               "Cannot use fix box/relax on a 2nd non-periodic dimension");
+    error->all(FLERR, "Cannot use fix box/relax xz with non-periodic z dimension");
   if (p_flag[5] && domain->yperiodic == 0)
-    error->all(FLERR,
-               "Cannot use fix box/relax on a 2nd non-periodic dimension");
+    error->all(FLERR, "Cannot use fix box/relax xz with non-periodic y dimension");
 
   if (scaleyz == 1 && domain->zperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax "
-               "with tilt factor scaling on a 2nd non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with yz tilt factor scaling "
+               "with non-periodic z dimension");
   if (scalexz == 1 && domain->zperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax "
-               "with tilt factor scaling on a 2nd non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with xz tilt factor scaling "
+               "with non-periodic z dimension");
   if (scalexy == 1 && domain->yperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax "
-               "with tilt factor scaling on a 2nd non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with xy tilt factor scaling "
+               "with non-periodic y dimension");
 
   if (p_flag[3] && scaleyz == 1)
-    error->all(FLERR,"Cannot use fix box/relax with "
-               "both relaxation and scaling on a tilt factor");
+    error->all(FLERR,"Cannot use fix box/relax with both yz relaxation "
+               "and scaling on yz tilt factor");
   if (p_flag[4] && scalexz == 1)
-    error->all(FLERR,"Cannot use fix box/relax with "
-               "both relaxation and scaling on a tilt factor");
+    error->all(FLERR,"Cannot use fix box/relax with both xy relaxation "
+               "and scaling on xz tilt factor");
   if (p_flag[5] && scalexy == 1)
-    error->all(FLERR,"Cannot use fix box/relax with "
-               "both relaxation and scaling on a tilt factor");
+    error->all(FLERR,"Cannot use fix box/relax with both xy relaxation "
+               "and scaling on xy tilt factor");
 
   if (!domain->triclinic && (p_flag[3] || p_flag[4] || p_flag[5]))
-    error->all(FLERR,"Can not specify Pxy/Pxz/Pyz in "
-               "fix box/relax with non-triclinic box");
+    error->all(FLERR,"Cannot specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box");
 
   if (pcouple == XYZ && dimension == 3 &&
       (p_target[0] != p_target[1] || p_target[0] != p_target[2]))
-    error->all(FLERR,"Invalid fix box/relax pressure settings");
+    error->all(FLERR,"Fix box/relax pressure for x, y, and z must be the same with couple xyz");
   if (pcouple == XYZ && dimension == 2 && p_target[0] != p_target[1])
-    error->all(FLERR,"Invalid fix box/relax pressure settings");
+    error->all(FLERR,"Fix box/relax pressure for x and y must be the same with couple xyz");
   if (pcouple == XY && p_target[0] != p_target[1])
-    error->all(FLERR,"Invalid fix box/relax pressure settings");
+    error->all(FLERR,"Fix box/relax pressure for x and y must be the same with couple xy");
   if (pcouple == YZ && p_target[1] != p_target[2])
-    error->all(FLERR,"Invalid fix box/relax pressure settings");
+    error->all(FLERR,"Fix box/relax pressure for y and z must be the same with couple yz");
   if (pcouple == XZ && p_target[0] != p_target[2])
-    error->all(FLERR,"Invalid fix box/relax pressure settings");
-
-  if (vmax <= 0.0) error->all(FLERR,"Illegal fix box/relax command");
+    error->all(FLERR,"Fix box/relax pressure for x and z must be the same with couple xz");
 
   // pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof
   // else pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof
@@ -315,7 +307,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   //   and thus its KE/temperature contribution should use group all
 
   id_temp = utils::strdup(std::string(id) + "_temp");
-  modify->add_compute(fmt::format("{} all temp",id_temp));
+  temperature = modify->add_compute(fmt::format("{} all temp",id_temp));
   tflag = 1;
 
   // create a new compute pressure style (virial only)
@@ -323,7 +315,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   // pass id_temp as 4th arg to pressure constructor
 
   id_press = utils::strdup(std::string(id) + "_press");
-  modify->add_compute(fmt::format("{} all pressure {} virial",id_press, id_temp));
+  pressure = modify->add_compute(fmt::format("{} all pressure {} virial", id_press, id_temp));
   pflag = 1;
 
   dimension = domain->dimension;
@@ -337,14 +329,14 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
 
 FixBoxRelax::~FixBoxRelax()
 {
-  delete [] rfix;
+  delete[] rfix;
 
   // delete temperature and pressure if fix created them
 
   if (tflag) modify->delete_compute(id_temp);
   if (pflag) modify->delete_compute(id_press);
-  delete [] id_temp;
-  delete [] id_press;
+  delete[] id_temp;
+  delete[] id_press;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -362,15 +354,13 @@ void FixBoxRelax::init()
 {
   // set temperature and pressure ptrs
 
-  int icompute = modify->find_compute(id_temp);
-  if (icompute < 0)
-    error->all(FLERR,"Temperature ID for fix box/relax does not exist");
-  temperature = modify->compute[icompute];
+  temperature = modify->get_compute_by_id(id_temp);
+  if (!temperature)
+    error->all(FLERR,"Temperature compute ID {} for fix box/relax does not exist", id_temp);
 
-  icompute = modify->find_compute(id_press);
-  if (icompute < 0)
-    error->all(FLERR,"Pressure ID for fix box/relax does not exist");
-  pressure = modify->compute[icompute];
+  pressure = modify->get_compute_by_id(id_press);
+  if (!pressure)
+    error->all(FLERR,"Pressure compute ID {} for fix box/relax does not exist", id_press);
 
   pv2e = 1.0 / force->nktv2p;
 
@@ -380,7 +370,7 @@ void FixBoxRelax::init()
   // detect if any rigid fixes exist so rigid bodies move when box is remapped
   // rfix[] = indices to each fix rigid
 
-  delete [] rfix;
+  delete[] rfix;
   nrigid = 0;
   rfix = nullptr;
 
@@ -742,49 +732,49 @@ void FixBoxRelax::couple()
 int FixBoxRelax::modify_param(int narg, char **arg)
 {
   if (strcmp(arg[0],"temp") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
     if (tflag) {
       modify->delete_compute(id_temp);
       tflag = 0;
     }
-    delete [] id_temp;
+    delete[] id_temp;
     id_temp = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(arg[1]);
-    if (icompute < 0)
-      error->all(FLERR,"Could not find fix_modify temperature ID");
-    temperature = modify->compute[icompute];
+    temperature = modify->get_compute_by_id(id_temp);
+    if (!temperature)
+      error->all(FLERR,"Could not find fix_modify {} temperature compute ID {}", id, id_temp);
 
     if (temperature->tempflag == 0)
-      error->all(FLERR,
-                 "Fix_modify temperature ID does not compute temperature");
+      error->all(FLERR, "Fix_modify {} temperature compute {} does not compute temperature",
+                 id, id_temp);
     if (temperature->igroup != 0 && comm->me == 0)
-      error->warning(FLERR,"Temperature for fix modify is not for group all");
+      error->warning(FLERR,"Temperature compute {} for fix modify {} is not for group all",
+                     id, id_temp);
 
     // reset id_temp of pressure to new temperature ID
 
-    icompute = modify->find_compute(id_press);
-    if (icompute < 0)
-      error->all(FLERR,"Pressure ID for fix modify does not exist");
-    modify->compute[icompute]->reset_extra_compute_fix(id_temp);
+    pressure = modify->get_compute_by_id(id_press);
+    if (!pressure)
+      error->all(FLERR,"Pressure compute ID {} for fix modify {} does not exist", id_press, id);
+    pressure->reset_extra_compute_fix(id_temp);
 
     return 2;
 
   } else if (strcmp(arg[0],"press") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
     if (pflag) {
       modify->delete_compute(id_press);
       pflag = 0;
     }
-    delete [] id_press;
+    delete[] id_press;
     id_press = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(arg[1]);
-    if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
-    pressure = modify->compute[icompute];
+    pressure = modify->get_compute_by_id(id_press);
+    if (!pressure)
+      error->all(FLERR,"Could not find fix_modify {} compute pressure ID {}", id, id_press);
 
     if (pressure->pressflag == 0)
-      error->all(FLERR,"Fix_modify pressure ID does not compute pressure");
+      error->all(FLERR,"Fix_modify {} pressure compute {} does not compute pressure", id, id_press);
     return 2;
   }
   return 0;
diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp
index 411f056645..7d316af50d 100644
--- a/src/fix_spring_chunk.cpp
+++ b/src/fix_spring_chunk.cpp
@@ -38,7 +38,7 @@ FixSpringChunk::FixSpringChunk(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   idchunk(nullptr), idcom(nullptr), com0(nullptr), fcom(nullptr)
 {
-  if (narg != 6) error->all(FLERR,"Illegal fix spring/chunk command");
+  if (narg != 6) utils::missing_cmd_args(FLERR, "fix spring/chunk", error);
 
   restart_global = 1;
   scalar_flag = 1;
@@ -66,15 +66,14 @@ FixSpringChunk::~FixSpringChunk()
 
   // decrement lock counter in compute chunk/atom, it if still exists
 
-  int icompute = modify->find_compute(idchunk);
-  if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (cchunk) {
     cchunk->unlock(this);
     cchunk->lockcount--;
   }
 
-  delete [] idchunk;
-  delete [] idcom;
+  delete[] idchunk;
+  delete[] idcom;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -94,24 +93,19 @@ void FixSpringChunk::init()
 {
   // current indices for idchunk and idcom
 
-  int icompute = modify->find_compute(idchunk);
-  if (icompute < 0)
-    error->all(FLERR,"Chunk/atom compute does not exist for fix spring/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
-  if (strcmp(cchunk->style,"chunk/atom") != 0)
-    error->all(FLERR,"Fix spring/chunk does not use chunk/atom compute");
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (!cchunk)
+    error->all(FLERR,"Chunk/atom compute {} does not exist or is not chunk/atom style", idchunk);
 
-  icompute = modify->find_compute(idcom);
-  if (icompute < 0)
-    error->all(FLERR,"Com/chunk compute does not exist for fix spring/chunk");
-  ccom = dynamic_cast<ComputeCOMChunk *>( modify->compute[icompute]);
-  if (strcmp(ccom->style,"com/chunk") != 0)
-    error->all(FLERR,"Fix spring/chunk does not use com/chunk compute");
+  ccom = dynamic_cast<ComputeCOMChunk *>(modify->get_compute_by_id(idcom));
+  if (!ccom)
+    error->all(FLERR,"Com/chunk compute {} does not exist or is not com/chunk style", idcom);
 
   // check that idchunk is consistent with ccom->idchunk
 
-  if (strcmp(idchunk,ccom->idchunk) != 0)
-    error->all(FLERR,"Fix spring chunk chunkID not same as comID chunkID");
+  if (ccom && (strcmp(idchunk,ccom->idchunk) != 0))
+    error->all(FLERR,"Fix spring/chunk chunk ID {} not the same as compute com/chunk chunk ID {}",
+               idchunk, ccom->idchunk);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
@@ -268,21 +262,18 @@ void FixSpringChunk::restart(char *buf)
   memory->destroy(com0);
   memory->destroy(fcom);
 
-  int icompute = modify->find_compute(idchunk);
-  if (icompute < 0)
-    error->all(FLERR,"Chunk/atom compute does not exist for fix spring/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
-  if (strcmp(cchunk->style,"chunk/atom") != 0)
-    error->all(FLERR,"Fix spring/chunk does not use chunk/atom compute");
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (!cchunk)
+    error->all(FLERR,"Chunk/atom compute {} does not exist or is not chunk/atom style", idchunk);
+
   nchunk = cchunk->setup_chunks();
   cchunk->compute_ichunk();
   memory->create(com0,nchunk,3,"spring/chunk:com0");
   memory->create(fcom,nchunk,3,"spring/chunk:fcom");
-  printf("restart chunks:%d  computed chunks: %d\n",n,nchunk);
 
   if (n != nchunk) {
     if (comm->me == 0)
-      error->warning(FLERR,"Number of chunks has changed. Cannot use restart");
+      error->warning(FLERR,"Number of chunks changed from {} to {}. Cannot use restart", n, nchunk);
     memory->destroy(com0);
     memory->destroy(fcom);
     nchunk = 1;

From b170ab056b303a08e0495d237d7746cc65dbfce0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 2 Sep 2022 06:22:35 -0400
Subject: [PATCH 426/443] properly link SPH and MACHDYN user guide PDFs from
 manual

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

diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index 1da162a3c1..94211bb01b 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -1404,7 +1404,7 @@ This package has :ref:`specific installation instructions <machdyn>` on the :doc
 
 * src/MACHDYN: filenames -> commands
 * src/MACHDYN/README
-* doc/PDF/MACHDYN_LAMMPS_userguide.pdf
+* `doc/PDF/MACHDYN_LAMMPS_userguide.pdf <PDF/MACHDYN_LAMMPS_userguide.pdf>`_
 * examples/PACKAGES/machdyn
 * https://www.lammps.org/movies.html#smd
 
@@ -2692,7 +2692,7 @@ Dynamics, Ernst Mach Institute, Germany).
 
 * src/SPH: filenames -> commands
 * src/SPH/README
-* doc/PDF/SPH_LAMMPS_userguide.pdf
+* `doc/PDF/SPH_LAMMPS_userguide.pdf <PDF/SPH_LAMMPS_userguide.pdf>`_
 * examples/PACKAGES/sph
 * https://www.lammps.org/movies.html#sph
 

From 48b086b717b61a2ec23bf8385dbc5c99d1a589df Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 2 Sep 2022 08:04:11 -0400
Subject: [PATCH 427/443] protect potential file download against paths with
 blanks

---
 cmake/Modules/LAMMPSUtils.cmake | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 9f624fc007..41e35a63a5 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -110,14 +110,15 @@ function(FetchPotentials pkgfolder potfolder)
       math(EXPR plusone "${blank}+1")
       string(SUBSTRING ${line} 0 ${blank} pot)
       string(SUBSTRING ${line} ${plusone} -1 sum)
-      if(EXISTS ${LAMMPS_POTENTIALS_DIR}/${pot})
+      if(EXISTS "${LAMMPS_POTENTIALS_DIR}/${pot}")
         file(MD5 "${LAMMPS_POTENTIALS_DIR}/${pot}" oldsum)
       endif()
       if(NOT sum STREQUAL oldsum)
-        message(STATUS "Checking external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
+        message(STATUS "Downloading external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
         file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}"
           EXPECTED_HASH MD5=${sum} SHOW_PROGRESS)
-        file(COPY "${CMAKE_BINARY_DIR}/${pot}" DESTINATION ${LAMMPS_POTENTIALS_DIR})
+        file(REMOVE "${LAMMPS_POTENTIALS_DIR}/${pot}")
+        file(COPY "${CMAKE_BINARY_DIR}/${pot}" DESTINATION "${LAMMPS_POTENTIALS_DIR}")
       endif()
     endforeach()
   endif()

From 51a4819bfc4e70823c0fd0cc1cf835ecb4c7f5a6 Mon Sep 17 00:00:00 2001
From: David Eberius <deberius@login2.crusher.olcf.ornl.gov>
Date: Fri, 2 Sep 2022 11:25:56 -0400
Subject: [PATCH 428/443] Fixed an illegal preprocessor issue.

---
 lib/gpu/lal_pre_cuda_hip.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/lib/gpu/lal_pre_cuda_hip.h b/lib/gpu/lal_pre_cuda_hip.h
index ec666a2863..92af47a4b7 100644
--- a/lib/gpu/lal_pre_cuda_hip.h
+++ b/lib/gpu/lal_pre_cuda_hip.h
@@ -134,7 +134,7 @@
     int2 qt = tex1Dfetch(q_tex,i);                       \
     ans=__hiloint2double(qt.y, qt.x);                    \
   }
-  #elseif  defined(__HIP_PLATFORM_SPIRV__)
+  #elif  defined(__HIP_PLATFORM_SPIRV__)
       #define fetch4(ans,i,pos_tex) tex1Dfetch(&ans, pos_tex, i);
       #define fetch(ans,i,q_tex) tex1Dfetch(&ans, q_tex,i);
   #else

From d65a6b9404c24961d9b76548053c9f91e7d9bf72 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 2 Sep 2022 13:00:29 -0400
Subject: [PATCH 429/443] make procedure to replace downloaded potential file
 atomic

---
 cmake/Modules/LAMMPSUtils.cmake | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 41e35a63a5..9b75209e16 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -115,10 +115,11 @@ function(FetchPotentials pkgfolder potfolder)
       endif()
       if(NOT sum STREQUAL oldsum)
         message(STATUS "Downloading external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
-        file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}"
+        string(MD5 TMP_EXT "${CMAKE_BINARY_DIR}")
+        file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}"
           EXPECTED_HASH MD5=${sum} SHOW_PROGRESS)
-        file(REMOVE "${LAMMPS_POTENTIALS_DIR}/${pot}")
-        file(COPY "${CMAKE_BINARY_DIR}/${pot}" DESTINATION "${LAMMPS_POTENTIALS_DIR}")
+        file(COPY "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}" DESTINATION "${LAMMPS_POTENTIALS_DIR}")
+        file(RENAME "${LAMMPS_POTENTIALS_DIR}/${pot}.${TMP_EXT}" "${LAMMPS_POTENTIALS_DIR}/${pot}")
       endif()
     endforeach()
   endif()

From 724a7cb5549c334d483281dca4d58774b62ba426 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 2 Sep 2022 16:42:14 -0400
Subject: [PATCH 430/443] fix typo

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

diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst
index e150c66721..4833ea6eb8 100644
--- a/doc/src/pair_mesocnt.rst
+++ b/doc/src/pair_mesocnt.rst
@@ -92,7 +92,7 @@ segments. Friction forces are a function of the relative velocity
 between a segment and its neighboring approximate chain (even in
 *segment* mode) and only act along the axes of the interacting segment
 and chain. In this potential, friction forces acting per unit length
-of a nanotube segent are modelled as a shifted logistic function:
+of a nanotube segment are modelled as a shifted logistic function:
 
 .. math::
 

From d548c02a9e7fcd9d86f5749103836dba543a61f9 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Fri, 2 Sep 2022 17:44:45 -0500
Subject: [PATCH 431/443] Math-related edits and code-block swaps; checkd
 builds for pdf and html docs

---
 doc/src/dump_image.rst             |   2 +-
 doc/src/fix_ave_correlate.rst      |   4 +-
 doc/src/fix_ave_correlate_long.rst |  59 +++++----
 doc/src/fix_ave_histo.rst          | 189 +++++++++++++++--------------
 doc/src/fix_ave_time.rst           | 130 ++++++++++----------
 doc/src/fix_aveforce.rst           |  18 +--
 doc/src/fix_balance.rst            | 119 +++++++++---------
 doc/src/pair_mesocnt.rst           |   2 +-
 8 files changed, 277 insertions(+), 246 deletions(-)

diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst
index 4c5d3b6c92..257f7a87a8 100644
--- a/doc/src/dump_image.rst
+++ b/doc/src/dump_image.rst
@@ -775,7 +775,7 @@ specifies the bin size to use within the range for assigning
 consecutive colors to.  For example, if the range is from :math:`-10.0` to
 :math:`10.0` and a *delta* of :math:`1.0` is used, then 20 colors will be
 assigned to the range.  The first will be from
-:math:`-10.0 \le \text{color1} < -9.0`, then second from 
+:math:`-10.0 \le \text{color1} < -9.0`, then second from
 :math:`-9.0 \le color2 < -8.0`, etc.
 
 The *N* setting is how many entries follow.  The format of the entries
diff --git a/doc/src/fix_ave_correlate.rst b/doc/src/fix_ave_correlate.rst
index a5098af398..82046990e0 100644
--- a/doc/src/fix_ave_correlate.rst
+++ b/doc/src/fix_ave_correlate.rst
@@ -264,7 +264,7 @@ samples every :math:`N_\text{freq}` timesteps.  If the *ave* setting is *one*,
 then the accumulation is restarted or zeroed every :math:`N_\text{freq}`
 timesteps.  Thus the outputs on successive :math:`N_\text{freq}` timesteps are
 essentially independent of each other.  The exception is that the
-:math:`C_{ij}(0) = V_i(t) V_j(t)` value at a time step :math:`t`, where
+:math:`C_{ij}(0) = V_i(t) V_j(t)` value at a time step :math:`t,` where
 :math:`t` is a multiple of :math:`N_\text{freq}`, contributes to the
 correlation output both at time :math:`t` and at time :math:`t+N_\text{freq}`.
 
@@ -287,7 +287,7 @@ window or other unit conversions.
 The *file* keyword allows a filename to be specified.  Every
 :math:`N_\text{freq}` steps, an array of correlation data is written to the
 file.  The number of rows is :math:`N_\text{repeat}`, as described above.
-The number of columns is the :math:`N_\text{pair}+2`, also as described above.
+The number of columns is :math:`N_\text{pair}+2`, also as described above.
 Thus the file ends up to be a series of these array sections.
 
 The *overwrite* keyword will continuously overwrite the output file
diff --git a/doc/src/fix_ave_correlate_long.rst b/doc/src/fix_ave_correlate_long.rst
index a69d8f5695..d5120b1af5 100644
--- a/doc/src/fix_ave_correlate_long.rst
+++ b/doc/src/fix_ave_correlate_long.rst
@@ -6,14 +6,14 @@ fix ave/correlate/long command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/correlate/long Nevery Nfreq value1 value2 ... keyword args ...
 
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * ave/correlate/long = style name of this fix command
-* Nevery = use input values every this many timesteps
-* Nfreq = save state of the time correlation functions every this many timesteps
+* Nevery = use input values every this many time steps
+* Nfreq = save state of the time correlation functions every this many time steps
 * one or more input values can be listed
 * value = c_ID, c_ID[N], f_ID, f_ID[N], v_name
 
@@ -38,7 +38,7 @@ Syntax
          auto/lower = auto + lower
          full = correlate each value with every other value, including itself = auto + upper + lower
        *start* args = Nstart
-         Nstart = start accumulating correlations on this timestep
+         Nstart = start accumulating correlations on this time step
        *file* arg = filename
          filename = name of file to output correlation data to
        *overwrite* arg = none = overwrite output file with only latest output
@@ -66,10 +66,11 @@ Examples
 Description
 """""""""""
 
-This fix is similar in spirit and syntax to the :doc:`fix ave/correlate <fix_ave_correlate>`.
+This fix is similar in spirit and syntax to the
+:doc:`fix ave/correlate <fix_ave_correlate>`.
 However, this fix allows the efficient calculation of time correlation
 functions on-the-fly over extremely long time windows with little
-additional CPU overhead, using a multiple-tau method
+additional CPU overhead, using a multiple-:math:`\tau` method
 :ref:`(Ramirez) <Ramirez>` that decreases the resolution of the stored
 correlation function with time.  It is not a full drop-in replacement.
 
@@ -78,37 +79,41 @@ specified values may represent calculations performed by computes and
 fixes which store their own "group" definitions.
 
 Each listed value can be the result of a compute or fix or the
-evaluation of an equal-style variable. See the :doc:`fix ave/correlate <fix_ave_correlate>` page for details.
+evaluation of an equal-style variable. See the
+:doc:`fix ave/correlate <fix_ave_correlate>` page for details.
 
-The *Nevery* and *Nfreq* arguments specify on what timesteps the input
-values will be used to calculate correlation data, and the frequency
-with which the time correlation functions will be output to a file.
-Note that there is no *Nrepeat* argument, unlike the :doc:`fix ave/correlate <fix_ave_correlate>` command.
+The *Nevery* and *Nfreq* arguments specify on what time steps the input
+values will be used to calculate correlation data and the frequency
+with which the time correlation functions will be output to a file,
+respectively.
+Note that there is no *Nrepeat* argument, unlike the
+:doc:`fix ave/correlate <fix_ave_correlate>` command.
 
 The optional keywords *ncorr*, *nlen*, and *ncount* are unique to this
 command and determine the number of correlation points calculated and
 the memory and CPU overhead used by this calculation. *Nlen* and
 *ncount* determine the amount of averaging done at longer correlation
-times.  The default values *nlen=16*, *ncount=2* ensure that the
-systematic error of the multiple-tau correlator is always below the
+times.  The default values *nlen* = 16 and *ncount* = 2 ensure that the
+systematic error of the multiple-:math:`\tau` correlator is always below the
 level of the statistical error of a typical simulation (which depends
 on the ensemble size and the simulation length).
 
 The maximum correlation time (in time steps) that can be reached is
-given by the formula (nlen-1) \* ncount\^(ncorr-1).  Longer correlation
+given by the formula :math:`(nlen-1) ncount^{(ncorr-1)}`.  Longer correlation
 times are discarded and not calculated.  With the default values of
-the parameters (ncorr=20, nlen=16 and ncount=2), this corresponds to
-7864320 time steps.  If longer correlation times are needed, the value
-of ncorr should be increased. Using nlen=16 and ncount=2, with
-ncorr=30, the maximum number of steps that can be correlated is
-80530636808.  If ncorr=40, correlation times in excess of 8e12 time
-steps can be calculated.
+the parameters (:math:`ncorr=20`, :math:`nlen=16` and :math:`ncount=2`),
+this corresponds to 7864320 time steps.  If longer correlation times are
+needed, the value of ncorr should be increased. Using :math:`nlen=16` and
+:math:`ncount=2`, with :math:`ncorr=30`, the maximum number of steps that can
+be correlated is 80530636808.  If :math:`ncorr=40`, correlation times in excess
+of :math:`8\times 10^{12}` time steps can be calculated.
 
 The total memory needed for each correlation pair is roughly
-4\*ncorr\*nlen\*8 bytes. With the default values of the parameters, this
-corresponds to about 10 KB.
+:math:`4 \times ncorr\times nlen \times 8` bytes.
+With the default values of the parameters, this corresponds to about 10 KB.
 
-For the meaning of the additional optional keywords, see the :doc:`fix ave/correlate <fix_ave_correlate>` doc page.
+For the meaning of the additional optional keywords, see the
+:doc:`fix ave/correlate <fix_ave_correlate>` doc page.
 
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
@@ -128,7 +133,8 @@ Restrictions
 """"""""""""
 
 This compute is part of the EXTRA-FIX package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.  See the
+:doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
@@ -140,8 +146,9 @@ Default
 
 none
 
-The option defaults for keywords that are also keywords for the :doc:`fix ave/correlate <fix_ave_correlate>` command are as follows: type =
-auto, start = 0, no file output, title 1,2 = strings as described on
+The option defaults for keywords that are also keywords for the
+:doc:`fix ave/correlate <fix_ave_correlate>` command are as follows:
+type = auto, start = 0, no file output, title 1,2 = strings as described on
 the :doc:`fix ave/correlate <fix_ave_correlate>` doc page.
 
 The option defaults for keywords unique to this command are as
diff --git a/doc/src/fix_ave_histo.rst b/doc/src/fix_ave_histo.rst
index 5d36a372c3..56671c30f5 100644
--- a/doc/src/fix_ave_histo.rst
+++ b/doc/src/fix_ave_histo.rst
@@ -10,7 +10,7 @@ fix ave/histo/weight command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style Nevery Nrepeat Nfreq lo hi Nbin value1 value2 ... keyword args ...
 
@@ -22,7 +22,7 @@ Syntax
 * lo,hi = lo/hi bounds within which to histogram
 * Nbin = # of histogram bins
 * one or more input values can be listed
-* value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name
+* value = *x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, c_ID, c_ID[N], f_ID, f_ID[N], v_name
 
   .. parsed-literal::
 
@@ -126,26 +126,27 @@ length.  The first value (a scalar or vector) is what is histogrammed
 into bins, in the same manner the fix ave/histo command operates.  The
 second value (a scalar or vector) is used as a "weight".  This means
 that instead of each value tallying a "1" to its bin, the
-corresponding weight is tallied.  E.g. The Nth entry (weight) in the
-second vector is tallied to the bin corresponding to the Nth entry in
-the first vector.
+corresponding weight is tallied.  For example, the :math:`N^\text{th}` entry
+(weight) in the second vector is tallied to the bin corresponding to the
+:math:`N^\text{th}` entry in the first vector.
 
 ----------
 
 For input values from a compute or fix or variable, the bracketed
 index I can be specified using a wildcard asterisk with the index to
 effectively specify multiple values.  This takes the form "\*" or
-"\*n" or "n\*" or "m\*n".  If N = the size of the vector (for *mode* =
-scalar) or the number of columns in the array (for *mode* = vector),
-then an asterisk with no numeric values means all indices from 1 to N.
+"\*n" or "m\*" or "m\*n".  If :math:`N` is the size of the vector
+(for *mode* = scalar) or the number of columns in the array
+(for *mode* = vector), then an asterisk with no numeric values means all
+indices from 1 to :math:`N`\ .
 A leading asterisk means all indices from 1 to n (inclusive).  A
-trailing asterisk means all indices from n to N (inclusive).  A middle
+trailing asterisk means all indices from m to :math:`N` (inclusive).  A middle
 asterisk means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual elements of the
-vector or columns of the array had been listed one by one.  E.g. these
-2 fix ave/histo commands are equivalent, since the :doc:`compute
-com/chunk <compute_com_chunk>` command creates a global array with 3
+vector or columns of the array had been listed one by one.  For example, the
+following two fix ave/histo commands are equivalent, since the :doc:`compute
+com/chunk <compute_com_chunk>` command creates a global array with three
 columns:
 
 .. code-block:: LAMMPS
@@ -164,31 +165,35 @@ columns:
 
 ----------
 
-The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-timesteps the input values will be used in order to contribute to the
-histogram.  The final histogram is generated on timesteps that are
-multiple of *Nfreq*\ .  It is averaged over *Nrepeat* histograms,
-computed in the preceding portion of the simulation every *Nevery*
-timesteps.  *Nfreq* must be a multiple of *Nevery* and *Nevery* must
-be non-zero even if *Nrepeat* is 1.  Also, the timesteps
-contributing to the histogram value cannot overlap,
-i.e. Nrepeat\*Nevery can not exceed Nfreq.
+The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}`
+arguments specify on what time steps the input values will be used in order to
+contribute to the histogram.  The final histogram is generated on time steps
+that are multiple of :math:`N_\text{freq}`\ .  It is averaged over
+:math:`N_\text{repeat}` histograms, computed in the preceding portion of the
+simulation every :math:`N_\text{every}` time steps.
+:math:`N_\text{freq}` must be a multiple of :math:`N_\text{every}` and
+:math:`N_\text{every}` must be non-zero even if :math:`N_\text{repeat}` is 1.
+Also, the time steps contributing to the histogram value cannot overlap
+(i.e., :math:`N_\text{repeat}\times N_\text{every}` cannot exceed
+:math:`N_\text{freq}`).
 
-For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then input values
-on timesteps 90,92,94,96,98,100 will be used to compute the final
-histogram on timestep 100.  Similarly for timesteps
-190,192,194,196,198,200 on timestep 200, etc.  If Nrepeat=1 and Nfreq
-= 100, then no time averaging of the histogram is done; a histogram is
-simply generated on timesteps 100,200,etc.
+For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and
+:math:`N_\text{freq}=100`, then input values on time steps 90, 92, 94, 96, 98,
+and 100 will be used to compute the final histogram on timestep 100.
+Similarly for timesteps 190, 192, 194, 196, 198, and 200 on timestep 200, etc.
+If :math:`N_\text{repeat}=1` and :math:`N_\text{freq} = 100`, then no time
+averaging of the histogram is done; a histogram is simply generated on
+timesteps 100, 200, etc.
 
 ----------
 
-The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
-self-explanatory.  Note that other atom attributes can be used as
-inputs to this fix by using the :doc:`compute property/atom <compute_property_atom>` command and then specifying
-an input value from that compute.
+The atom attribute values (*x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, and
+*fz*) are self-explanatory.  Note that other atom attributes can be used as
+inputs to this fix by using the
+:doc:`compute property/atom <compute_property_atom>` command and then
+specifying an input value from that compute.
 
-If a value begins with "c\_", a compute ID must follow which has been
+If a value begins with "c\_," a compute ID must follow which has been
 previously defined in the input script.  If *mode* = scalar, then if
 no bracketed term is appended, the global scalar calculated by the
 compute is used.  If a bracketed term is appended, the Ith element of
@@ -201,35 +206,38 @@ how I can be specified with a wildcard asterisk to effectively specify
 multiple values.
 
 Note that there is a :doc:`compute reduce <compute_reduce>` command
-which can sum per-atom quantities into a global scalar or vector which
-can thus be accessed by fix ave/histo.  Or it can be a compute defined
-not in your input script, but by :doc:`thermodynamic output <thermo_style>` or other fixes such as :doc:`fix nvt <fix_nh>`
+that can sum per-atom quantities into a global scalar or vector, which
+can then be accessed by fix ave/histo.  It can also be a compute defined
+not in your input script, but by :doc:`thermodynamic output <thermo_style>`
+or other fixes such as :doc:`fix nvt <fix_nh>`
 or :doc:`fix temp/rescale <fix_temp_rescale>`.  See the doc pages for
 these commands which give the IDs of these computes.  Users can also
-write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
+write code for their own compute styles and
+:doc:`add them to LAMMPS <Modify>`.
 
-If a value begins with "f\_", a fix ID must follow which has been
+If a value begins with "f\_," a fix ID must follow which has been
 previously defined in the input script.  If *mode* = scalar, then if
 no bracketed term is appended, the global scalar calculated by the fix
 is used.  If a bracketed term is appended, the Ith element of the
 global vector calculated by the fix is used.  If *mode* = vector, then
 if no bracketed term is appended, the global or per-atom or local
 vector calculated by the fix is used.  If a bracketed term is
-appended, the Ith column of the global or per-atom or local array
-calculated by the fix is used.  See the discussion above for how I can
-be specified with a wildcard asterisk to effectively specify multiple
-values.
+appended, the :math:`I^\text{th}` column of the global or per-atom or local
+array calculated by the fix is used.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
+multiple values.
 
 Note that some fixes only produce their values on certain timesteps,
-which must be compatible with *Nevery*, else an error will result.
-Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
+which must be compatible with :math:`N_\text{every}`, else an error will
+result.  Users can also write code for their own fix styles and
+:doc:`add them to LAMMPS <Modify>`.
 
-If a value begins with "v\_", a variable name must follow which has
+If a value begins with "v\_," a variable name must follow which has
 been previously defined in the input script.  If *mode* = scalar, then
 only equal-style or vector-style variables can be used, which both
 produce global values.  In this mode, a vector-style variable requires
-a bracketed term to specify the Ith element of the vector calculated
-by the variable.  If *mode* = vector, then only vector-style or
+a bracketed term to specify the :math:`I^\text{th}` element of the vector
+calculated by the variable.  If *mode* = vector, then only vector-style or
 atom-style variables can be used, which produce a global or per-atom
 vector respectively.  The vector-style variable must be used without a
 bracketed term.  See the :doc:`variable <variable>` command for details.
@@ -259,44 +267,44 @@ keyword should be used to specify which output will be used.  The
 remaining input arguments must still be consistent.
 
 The *beyond* keyword determines how input values that fall outside the
-*lo* to *hi* bounds are treated.  Values such that *lo* <= value <=
-*hi* are assigned to one bin.  Values on a bin boundary are assigned
-to the lower of the 2 bins.  If *beyond* is set to *ignore* then
-values < *lo* and values > *hi* are ignored, i.e. they are not binned.
-If *beyond* is set to *end* then values < *lo* are counted in the
-first bin and values > *hi* are counted in the last bin.  If *beyond*
-is set to *extend* then two extra bins are created, so that there are
-Nbins+2 total bins.  Values < *lo* are counted in the first bin and
-values > *hi* are counted in the last bin (Nbins+2).  Values between
-*lo* and *hi* (inclusive) are counted in bins 2 through Nbins+1.  The
-"coordinate" stored and printed for these two extra bins is *lo* and
-*hi*\ .
+*lo* to *hi* bounds are treated.  Values such that *lo* :math:`\le` value
+:math:`\le` *hi* are assigned to one bin.  Values on a bin boundary are
+assigned to the lower of the two bins.  If *beyond* is set to *ignore* then
+values :math:`<` *lo* and values :math:`>` *hi* are ignored (i.e., they are not
+binned). If *beyond* is set to *end*, then values :math:`<` *lo* are counted in
+the first bin and values :math:`>` *hi* are counted in the last bin.
+If *beyond* is set to *extend*, then two extra bins are created so that there
+are :math:`N_\text{bins}+2` total bins.  Values :math:`<` *lo* are counted in
+the first bin and values :math:`>` *hi* are counted in the last bin
+:math:`(N_\text{bins}+2)`\ .  Values between
+*lo* and *hi* (inclusive) are counted in bins 2 through
+:math:`N_\text{bins}+1`\ .  The "coordinate" stored and printed for these two
+extra bins is *lo* and *hi*\ .
 
-The *ave* keyword determines how the histogram produced every *Nfreq*
-steps are averaged with histograms produced on previous steps that
-were multiples of *Nfreq*, before they are accessed by another output
-command or written to a file.
+The *ave* keyword determines how the histogram produced every
+:math:`N_\text{freq}` steps are averaged with histograms produced on previous
+steps that were multiples of :math:`N_\text{freq}`, before they are accessed by
+another output command or written to a file.
 
 If the *ave* setting is *one*, then the histograms produced on
-timesteps that are multiples of *Nfreq* are independent of each other;
-they are output as-is without further averaging.
+timesteps that are multiples of :math:`N_\text{freq}` are independent of each
+other; they are output as-is without further averaging.
 
 If the *ave* setting is *running*, then the histograms produced on
-timesteps that are multiples of *Nfreq* are summed and averaged in a
-cumulative sense before being output.  Each bin value in the histogram
-is thus the average of the bin value produced on that timestep with
-all preceding values for the same bin.  This running average begins
-when the fix is defined; it can only be restarted by deleting the fix
-via the :doc:`unfix <unfix>` command, or by re-defining the fix by
-re-specifying it.
+timesteps that are multiples of :math:`N_\text{freq}` are summed and averaged
+in a cumulative sense before being output.  Each bin value in the histogram
+is thus the average of the bin value produced on that timestep with all
+preceding values for the same bin.  This running average begins when the fix is
+defined; it can only be restarted by deleting the fix via the
+:doc:`unfix <unfix>` command, or by re-defining the fix by re-specifying it.
 
 If the *ave* setting is *window*, then the histograms produced on
-timesteps that are multiples of *Nfreq* are summed within a moving
-"window" of time, so that the last M histograms are used to produce
-the output.  E.g. if M = 3 and Nfreq = 1000, then the output on step
-10000 will be the combined histogram of the individual histograms on
-steps 8000,9000,10000.  Outputs on early steps will be sums over less
-than M histograms if they are not available.
+timesteps that are multiples of :math:`N_\text{freq}` are summed within a
+moving "window" of time, so that the last :math:`M` histograms are used to
+produce the output (e.g., if :math:`M = 3` and :math:`N_\text{freq} = 1000`,
+then the output on step 10000 will be the combined histogram of the individual
+histograms on steps 8000, 9000, and 10000.  Outputs on early steps will be sums
+over less than :math:`M` histograms if they are not available.
 
 The *start* keyword specifies what timestep histogramming will begin
 on.  The default is step 0.  Often input values can be 0.0 at time 0,
@@ -321,8 +329,8 @@ The *overwrite* keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
 output.  This option can only be used with the *ave running* setting.
 
-The *title1* and *title2* and *title3* keywords allow specification of
-the strings that will be printed as the first 3 lines of the output
+The *title1*, *title2*, and *title3* keywords allow specification of
+the strings that will be printed as the first three lines of the output
 file, assuming the *file* keyword was used.  LAMMPS uses default
 values for each of these, so they do not need to be specified.
 
@@ -336,7 +344,7 @@ By default, these header lines are as follows:
 
 In the first line, ID is replaced with the fix-ID.  The second line
 describes the six values that are printed at the first of each section
-of output.  The third describes the 4 values printed for each bin in
+of output.  The third describes the four values printed for each bin in
 the histogram.
 
 ----------
@@ -344,13 +352,14 @@ the histogram.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
-are relevant to this fix.
+No information about this fix is written to
+:doc:`binary restart files <restart>`.
+None of the :doc:`fix_modify <fix_modify>` options are relevant to this fix.
 
 This fix produces a global vector and global array which can be
 accessed by various :doc:`output commands <Howto_output>`.  The values
-can only be accessed on timesteps that are multiples of *Nfreq* since
-that is when a histogram is generated.  The global vector has 4
+can only be accessed on timesteps that are multiples of :math:`N_\text{freq}`
+since that is when a histogram is generated.  The global vector has four
 values:
 
 * 1 = total counts in the histogram
@@ -358,19 +367,20 @@ values:
 * 3 = min value of all input values, including ones not histogrammed
 * 4 = max value of all input values, including ones not histogrammed
 
-The global array has # of rows = Nbins and # of columns = 3.  The
+The global array has :math:`N_\text{bins}` rows and three columns.  The
 first column has the bin coordinate, the second column has the count of
 values in that histogram bin, and the third column has the bin count
 divided by the total count (not including missing counts), so that the
 values in the third column sum to 1.0.
 
 The vector and array values calculated by this fix are all treated as
-intensive.  If this is not the case, e.g. due to histogramming
-per-atom input values, then you will need to account for that when
+intensive.  If this is not the case (e.g., due to histogramming
+per-atom input values), then you will need to account for that when
 interpreting the values produced by this fix.
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.
+This fix is not invoked during :doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
@@ -379,7 +389,8 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/time <fix_ave_time>`,
+:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`,
+:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/time <fix_ave_time>`,
 :doc:`variable <variable>`, :doc:`fix ave/correlate <fix_ave_correlate>`,
 
 Default
diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst
index bcc7dd4997..782f0850cc 100644
--- a/doc/src/fix_ave_time.rst
+++ b/doc/src/fix_ave_time.rst
@@ -6,15 +6,15 @@ fix ave/time command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/time Nevery Nrepeat Nfreq value1 value2 ... keyword args ...
 
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * ave/time = style name of this fix command
-* Nevery = use input values every this many timesteps
+* Nevery = use input values every this many time steps
 * Nrepeat = # of times to use input values for calculating averages
-* Nfreq = calculate averages every this many timesteps
+* Nfreq = calculate averages every this many time steps
 * one or more input values can be listed
 * value = c_ID, c_ID[N], f_ID, f_ID[N], v_name
 
@@ -40,7 +40,7 @@ Syntax
          running = output cumulative average of all previous Nfreq steps
          window M = output average of M most recent Nfreq steps
        *start* args = Nstart
-         Nstart = start averaging on this timestep
+         Nstart = start averaging on this time step
        *off* arg = M = do not average this value
          M = value # from 1 to Nvalues
        *file* arg = filename
@@ -69,7 +69,7 @@ Examples
 Description
 """""""""""
 
-Use one or more global values as inputs every few timesteps, and
+Use one or more global values as inputs every few time steps, and
 average them over longer timescales.  The resulting averages can be
 used by other :doc:`output commands <Howto_output>` such as
 :doc:`thermo_style custom <thermo_style>`, and can also be written to a
@@ -86,9 +86,11 @@ Each listed value can be the result of a :doc:`compute <compute>` or
 :doc:`variable <variable>`.  In each case, the compute, fix, or variable
 must produce a global quantity, not a per-atom or local quantity.  If
 you wish to spatial- or time-average or histogram per-atom quantities
-from a compute, fix, or variable, then see the :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/atom <fix_ave_atom>`,
+from a compute, fix, or variable, then see the
+:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/atom <fix_ave_atom>`,
 or :doc:`fix ave/histo <fix_ave_histo>` commands.  If you wish to sum a
-per-atom quantity into a single global quantity, see the :doc:`compute reduce <compute_reduce>` command.
+per-atom quantity into a single global quantity, see the
+:doc:`compute reduce <compute_reduce>` command.
 
 :doc:`Computes <compute>` that produce global quantities are those which
 do not have the word *atom* in their style name.  Only a few
@@ -100,13 +102,13 @@ be used, since they produce per-atom values.
 
 The input values must either be all scalars or all vectors depending
 on the setting of the *mode* keyword.  In both cases, the averaging is
-performed independently on each input value.  I.e. each input scalar
+performed independently on each input value (i.e., each input scalar
 is averaged independently or each element of each input vector is
-averaged independently.
+averaged independently).
 
 If *mode* = scalar, then the input values must be scalars, or vectors
-with a bracketed term appended, indicating the Ith value of the vector
-is used.
+with a bracketed term appended, indicating the :math:`I^\text{th}` value of the
+vector is used.
 
 If *mode* = vector, then the input values must be vectors, or arrays
 with a bracketed term appended, indicating the Ith column of the array
@@ -118,17 +120,17 @@ the vector or number of rows in the array.
 For input values from a compute or fix or variable, the bracketed
 index I can be specified using a wildcard asterisk with the index to
 effectively specify multiple values.  This takes the form "\*" or
-"\*n" or "n\*" or "m\*n".  If N = the size of the vector (for *mode* =
+"\*n" or "m\*" or "m\*n".  If :math:`N` is the size of the vector (for *mode* =
 scalar) or the number of columns in the array (for *mode* = vector),
-then an asterisk with no numeric values means all indices from 1 to N.
-A leading asterisk means all indices from 1 to n (inclusive).  A
-trailing asterisk means all indices from n to N (inclusive).  A middle
-asterisk means all indices from m to n (inclusive).
+then an asterisk with no numeric values means all indices from 1 to :math:`N`.
+A leading asterisk means all indices from 1 to n (inclusive).  A trailing
+asterisk means all indices from n to :math:`N` (inclusive).  A middle asterisk
+means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual elements of the
-vector or columns of the array had been listed one by one.  E.g. these
-2 fix ave/time commands are equivalent, since the :doc:`compute rdf
-<compute_rdf>` command creates, in this case, a global array with 3
+vector or columns of the array had been listed one by one.  For example, the
+following two fix ave/time commands are equivalent, since the :doc:`compute rdf
+<compute_rdf>` command creates, in this case, a global array with three
 columns, each of length 50:
 
 .. code-block:: LAMMPS
@@ -147,22 +149,24 @@ columns, each of length 50:
 
 ----------
 
-The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-timesteps the input values will be used in order to contribute to the
-average.  The final averaged quantities are generated on timesteps
-that are a multiple of *Nfreq*\ .  The average is over *Nrepeat*
-quantities, computed in the preceding portion of the simulation every
-*Nevery* timesteps.  *Nfreq* must be a multiple of *Nevery* and
-*Nevery* must be non-zero even if *Nrepeat* is 1.  Also, the timesteps
+The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}`
+arguments specify on what time steps the input values will be used in order to
+contribute to the average.  The final averaged quantities are generated on
+time steps that are a multiple of :math:`N_\text{freq}`\ .  The average is over
+:math:`N_\text{repeat}` quantities, computed in the preceding portion of the
+simulation every :math:`N_\text{every}` time steps.  :math:`N_\text{freq}` must
+be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be
+non-zero even if :math:`N_\text{repeat} = 1`.  Also, the time steps
 contributing to the average value cannot overlap,
 i.e. Nrepeat\*Nevery can not exceed Nfreq.
 
-For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
-timesteps 90,92,94,96,98,100 will be used to compute the final average
-on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
-timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
-averaging is done; values are simply generated on timesteps
-100,200,etc.
+For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and
+:math:`N_\text{freq}=100`, then values on time steps 90, 92, 94, 96, 98, and
+100 will be used to compute the final average on time step 100.  Similarly for
+time steps 190, 192, 194, 196, 198, and 200 on time step 200, etc.
+If :math:`N_\text{repeat}=1` and :math:`N_\text{freq} = 100`, then no time
+averaging is done; values are simply generated on time steps
+100, 200, etc.
 
 ----------
 
@@ -178,8 +182,8 @@ See the discussion above for how I can be specified with a wildcard
 asterisk to effectively specify multiple values.
 
 Note that there is a :doc:`compute reduce <compute_reduce>` command
-which can sum per-atom quantities into a global scalar or vector which
-can thus be accessed by fix ave/time.  Or it can be a compute defined
+that can sum per-atom quantities into a global scalar or vector, which
+can then be accessed by fix ave/time.  It can also be a compute defined
 not in your input script, but by :doc:`thermodynamic output
 <thermo_style>` or other fixes such as :doc:`fix nvt <fix_nh>` or
 :doc:`fix temp/rescale <fix_temp_rescale>`.  See the doc pages for
@@ -198,7 +202,7 @@ global array calculated by the fix is used.  See the discussion above
 for how I can be specified with a wildcard asterisk to effectively
 specify multiple values.
 
-Note that some fixes only produce their values on certain timesteps,
+Note that some fixes only produce their values on certain time steps,
 which must be compatible with *Nevery*, else an error will result.
 Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
 
@@ -228,32 +232,32 @@ vectors, or columns of global arrays.  They can also be global arrays,
 which are converted into a series of global vectors (one per column),
 as explained above.
 
-The *ave* keyword determines how the values produced every *Nfreq*
-steps are averaged with values produced on previous steps that were
-multiples of *Nfreq*, before they are accessed by another output
-command or written to a file.
+The *ave* keyword determines how the values produced every
+:math:`N_\text{freq}` steps are averaged with values produced on previous steps
+that were multiples of :math:`N_\text{freq}`, before they are accessed by
+another output command or written to a file.
 
-If the *ave* setting is *one*, then the values produced on timesteps
-that are multiples of *Nfreq* are independent of each other; they are
-output as-is without further averaging.
+If the *ave* setting is *one*, then the values produced on time steps
+that are multiples of :math:`N_\text{freq}` are independent of each other; they
+are output as-is without further averaging.
 
 If the *ave* setting is *running*, then the values produced on
-timesteps that are multiples of *Nfreq* are summed and averaged in a
-cumulative sense before being output.  Each output value is thus the
-average of the value produced on that timestep with all preceding
+time steps that are multiples of :math:`N_\text{freq}` are summed and averaged
+in a cumulative sense before being output.  Each output value is thus the
+average of the value produced on that time step with all preceding
 values.  This running average begins when the fix is defined; it can
 only be restarted by deleting the fix via the :doc:`unfix <unfix>`
 command, or by re-defining the fix by re-specifying it.
 
 If the *ave* setting is *window*, then the values produced on
-timesteps that are multiples of *Nfreq* are summed and averaged within
+time steps that are multiples of *Nfreq* are summed and averaged within
 a moving "window" of time, so that the last M values are used to
-produce the output.  E.g. if M = 3 and Nfreq = 1000, then the output
-on step 10000 will be the average of the individual values on steps
-8000,9000,10000.  Outputs on early steps will average over less than M
-values if they are not available.
+produce the output.  For example, if :math:`M = 3` and
+:math:`N_\text{freq} = 1000`, then the output on step 10000 will be the average
+of the individual values on steps 8000, 9000, and 10000.  Outputs on early
+steps will average over less than :math:`M` values if they are not available.
 
-The *start* keyword specifies what timestep averaging will begin on.
+The *start* keyword specifies what time step averaging will begin on.
 The default is step 0.  Often input values can be 0.0 at time 0, so
 setting *start* to a larger value can avoid including a 0.0 in a
 running or windowed average.
@@ -262,9 +266,9 @@ The *off* keyword can be used to flag any of the input values.  If a
 value is flagged, it will not be time averaged.  Instead the most
 recent input value will always be stored and output.  This is useful
 if one of more of the inputs produced by a compute or fix or variable
-are effectively constant or are simply current values.  E.g. they are
+are effectively constant or are simply current values (e.g., they are
 being written to a file with other time-averaged values for purposes
-of creating well-formatted output.
+of creating well-formatted output).
 
 The *file* keyword allows a filename to be specified.  Every *Nfreq*
 steps, one quantity or vector of quantities is written to the file for
@@ -288,13 +292,13 @@ effort in Python using the *pyyaml*, *pandas*, and *matplotlib*
 packages.
 
 The *overwrite* keyword will continuously overwrite the output file
-with the latest output, so that it only contains one timestep worth of
+with the latest output, so that it only contains one time step worth of
 output.  This option can only be used with the *ave running* setting.
 
 The *format* keyword sets the numeric format of each value when it is
 printed to a file via the *file* keyword.  Note that all values are
 floating point quantities.  The default format is %g.  You can specify
-a higher precision if desired, e.g. %20.16g.
+a higher precision if desired (e.g., %20.16g).
 
 The *title1* and *title2* and *title3* keywords allow specification of
 the strings that will be printed as the first 2 or 3 lines of the
@@ -340,8 +344,8 @@ a YAML format file this name will be in the list of keywords.
 
 This fix produces a global scalar or global vector or global array
 which can be accessed by various :doc:`output commands <Howto_output>`.
-The values can only be accessed on timesteps that are multiples of
-*Nfreq* since that is when averaging is performed.
+The values can only be accessed on time steps that are multiples of
+:math:`N_\text{freq}` since that is when averaging is performed.
 
 A scalar is produced if only a single input value is averaged and
 *mode* = scalar.  A vector is produced if multiple input values are
@@ -354,17 +358,18 @@ of rows = length of the input vectors and # of columns = number of
 inputs.
 
 If the fix produces a scalar or vector, then the scalar and each
-element of the vector can be either "intensive" or "extensive",
+element of the vector can be either "intensive" or "extensive,"
 depending on whether the values contributing to the scalar or vector
-element are "intensive" or "extensive".  If the fix produces an array,
+element are "intensive" or "extensive."  If the fix produces an array,
 then all elements in the array must be the same, either "intensive" or
-"extensive".  If a compute or fix provides the value being time
+"extensive."  If a compute or fix provides the value being time
 averaged, then the compute or fix determines whether the value is
 intensive or extensive; see the page for that compute or fix for
 further info.  Values produced by a variable are treated as intensive.
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
@@ -373,7 +378,8 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/histo <fix_ave_histo>`,
+:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`,
+:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/histo <fix_ave_histo>`,
 :doc:`variable <variable>`, :doc:`fix ave/correlate <fix_ave_correlate>`,
 
 Default
diff --git a/doc/src/fix_aveforce.rst b/doc/src/fix_aveforce.rst
index 414fa497ed..ea535697f4 100644
--- a/doc/src/fix_aveforce.rst
+++ b/doc/src/fix_aveforce.rst
@@ -6,7 +6,7 @@ fix aveforce command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID aveforce fx fy fz keyword value ...
 
@@ -48,13 +48,13 @@ component.  The actual force on each atom is then set to the average
 value plus the component specified in this command.  This means each
 atom in the group receives the same force.
 
-Any of the fx,fy,fz values can be specified as NULL which means the
-force in that dimension is not changed.  Note that this is not the
+Any of the *fx*, *fy*, or *fz* values can be specified as :code:`NULL`, which
+means the force in that dimension is not changed.  Note that this is not the
 same as specifying a 0.0 value, since that sets all forces to the same
 average value without adding in any additional force.
 
-Any of the 3 quantities defining the force components can be specified
-as an equal-style :doc:`variable <variable>`, namely *fx*, *fy*, *fz*\ .
+Any of the three quantities defining the force components, namely *fx*, *fy*,
+and *fz*, can be specified as an equal-style :doc:`variable <variable>`\ .
 If the value is a variable, it should be specified as v_name, where
 name is the variable name.  In this case, the variable will be
 evaluated each timestep, and its value used to determine the average
@@ -78,17 +78,17 @@ to it.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to
+:doc:`binary restart files <restart>`.
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
 fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
 integrator the fix is adding its forces. Default is the outermost level.
 
-This fix computes a global 3-vector of forces, which can be accessed
+This fix computes a global three-vector of forces, which can be accessed
 by various :doc:`output commands <Howto_output>`.  This is the total
 force on the group of atoms before the forces on individual atoms are
-changed by the fix.  The vector values calculated by this fix are
-"extensive".
+changed by the fix.  The vector values calculated by this fix are "extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
diff --git a/doc/src/fix_balance.rst b/doc/src/fix_balance.rst
index 66457cb61a..7afb077881 100644
--- a/doc/src/fix_balance.rst
+++ b/doc/src/fix_balance.rst
@@ -6,7 +6,7 @@ fix balance command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID balance Nfreq thresh style args keyword args ...
 
@@ -19,7 +19,7 @@ Syntax
   .. parsed-literal::
 
        shift args = dimstr Niter stopthresh
-         dimstr = sequence of letters containing "x" or "y" or "z", each not more than once
+         dimstr = sequence of letters containing *x* or *y* or *z*, each not more than once
          Niter = # of times to iterate within each dimension of dimstr sequence
          stopthresh = stop balancing when this imbalance threshold is reached
        *rcb* args = none
@@ -72,10 +72,10 @@ perform "static" balancing, before or between runs, see the
 Load-balancing is typically most useful if the particles in the
 simulation box have a spatially-varying density distribution or
 where the computational cost varies significantly between different
-atoms. E.g. a model of a vapor/liquid interface, or a solid with
+atoms (e.g., a model of a vapor/liquid interface, or a solid with
 an irregular-shaped geometry containing void regions, or
-:doc:`hybrid pair style simulations <pair_hybrid>` which combine
-pair styles with different computational cost.  In these cases, the
+:doc:`hybrid pair style simulations <pair_hybrid>` that combine
+pair styles with different computational cost).  In these cases, the
 LAMMPS default of dividing the simulation box volume into a
 regular-spaced grid of 3d bricks, with one equal-volume sub-domain
 per processor, may assign numbers of particles per processor in a
@@ -92,28 +92,30 @@ processor.
 .. note::
 
    The weighting options listed above are documented with the
-   :doc:`balance <balance>` command in :ref:`this section of the balance command <weighted_balance>` doc page.  That section
+   :doc:`balance <balance>` command in :ref:`this section of the balance
+   command <weighted_balance>` doc page.  That section
    describes the various weighting options and gives a few examples of
    how they can be used.  The weighting options are the same for both the
    fix balance and :doc:`balance <balance>` commands.
 
 Note that the :doc:`processors <processors>` command allows some control
 over how the box volume is split across processors.  Specifically, for
-a Px by Py by Pz grid of processors, it allows choice of Px, Py, and
-Pz, subject to the constraint that Px \* Py \* Pz = P, the total number
-of processors.  This is sufficient to achieve good load-balance for
+a :math:`P_x \times P_y \times P_z` grid of processors, it allows choices of
+:math:`P_x`, :math:`P_y`, and :math:`P_z` subject to the constraint that
+:math:`P_x P_y P_z = P`, the total number of processors.
+This is sufficient to achieve good load-balance for
 some problems on some processor counts.  However, all the processor
-sub-domains will still have the same shape and same volume.
+sub-domains will still have the same shape and the same volume.
 
-On a particular timestep, a load-balancing operation is only performed
+On a particular time step, a load-balancing operation is only performed
 if the current "imbalance factor" in particles owned by each processor
 exceeds the specified *thresh* parameter.  The imbalance factor is
 defined as the maximum number of particles (or weight) owned by any
 processor, divided by the average number of particles (or weight) per
-processor.  Thus an imbalance factor of 1.0 is perfect balance.
+processor.  Thus, an imbalance factor of 1.0 is perfect balance.
 
 As an example, for 10000 particles running on 10 processors, if the
-most heavily loaded processor has 1200 particles, then the factor is
+most heavily loaded processor has 1200 particles, then the imbalance factor is
 1.2, meaning there is a 20% imbalance.  Note that re-balances can be
 forced even if the current balance is perfect (1.0) be specifying a
 *thresh* < 1.0.
@@ -125,28 +127,29 @@ forced even if the current balance is perfect (1.0) be specifying a
    may not be achieved.  For example, "grid" methods (defined below) that
    create a logical 3d grid cannot achieve perfect balance for many
    irregular distributions of particles.  Likewise, if a portion of the
-   system is a perfect lattice, e.g. the initial system is generated by
-   the :doc:`create_atoms <create_atoms>` command, then "grid" methods may
-   be unable to achieve exact balance.  This is because entire lattice
-   planes will be owned or not owned by a single processor.
+   system is a perfect, non-rotated lattice (e.g., the initial system is
+   generated by the :doc:`create_atoms <create_atoms>` command with no
+   rotations), then "grid" methods may be unable to achieve exact balance.
+   This is because entire lattice planes will be owned or not owned by a single
+   processor.
 
 .. note::
 
    The imbalance factor is also an estimate of the maximum speed-up
    you can hope to achieve by running a perfectly balanced simulation
-   versus an imbalanced one.  In the example above, the 10000 particle
+   versus an imbalanced one.  In the example above, the 10000-particle
    simulation could run up to 20% faster if it were perfectly balanced,
    versus when imbalanced.  However, computational cost is not strictly
    proportional to particle count, and changing the relative size and
    shape of processor sub-domains may lead to additional computational
-   and communication overheads, e.g. in the PPPM solver used via the
-   :doc:`kspace_style <kspace_style>` command.  Thus you should benchmark
+   and communication overheads (e.g., in the PPPM solver used via the
+   :doc:`kspace_style <kspace_style>` command).  Thus, you should benchmark
    the run times of a simulation before and after balancing.
 
 ----------
 
 The method used to perform a load balance is specified by one of the
-listed styles, which are described in detail below.  There are 2 kinds
+listed styles, which are described in detail below.  There are two kinds
 of styles.
 
 The *shift* style is a "grid" method which produces a logical 3d grid
@@ -198,11 +201,12 @@ The *group-ID* is ignored.  However the impact of balancing on
 different groups of atoms can be affected by using the *group* weight
 style as described below.
 
-The *Nfreq* setting determines how often a re-balance is performed.  If
-*Nfreq* > 0, then re-balancing will occur every *Nfreq* steps.  Each
-time a re-balance occurs, a reneighboring is triggered, so *Nfreq*
-should not be too small.  If *Nfreq* = 0, then re-balancing will be
-done every time reneighboring normally occurs, as determined by the
+The :math:`N_\text{freq}` setting determines how often a re-balance is
+performed.  If :math:`N_\text{freq} > 0`, then re-balancing will occur every
+:math:`N_\text{freq}` steps.  Each time a re-balance occurs, a reneighboring is
+triggered, so :math:`N_\text{freq}` should not be too small.  If
+:math:`N_\text{freq} = 0`, then re-balancing will be done every time
+reneighboring normally occurs, as determined by the
 the :doc:`neighbor <neighbor>` and :doc:`neigh_modify <neigh_modify>`
 command settings.
 
@@ -216,7 +220,7 @@ above.  It changes the positions of cutting planes between processors
 in an iterative fashion, seeking to reduce the imbalance factor.
 
 The *dimstr* argument is a string of characters, each of which must be
-an "x" or "y" or "z".  Each character can appear zero or one time,
+*x* or *y* or *z*.  Each character can appear zero or one time,
 since there is no advantage to balancing on a dimension more than
 once.  You should normally only list dimensions where you expect there
 to be a density variation in the particles.
@@ -224,8 +228,8 @@ to be a density variation in the particles.
 Balancing proceeds by adjusting the cutting planes in each of the
 dimensions listed in *dimstr*, one dimension at a time.  For a single
 dimension, the balancing operation (described below) is iterated on up
-to *Niter* times.  After each dimension finishes, the imbalance factor
-is re-computed, and the balancing operation halts if the *stopthresh*
+to :math:`N_\text{iter}` times.  After each dimension finishes, the imbalance
+factor is re-computed, and the balancing operation halts if the *stopthresh*
 criterion is met.
 
 A re-balance operation in a single dimension is performed using a
@@ -265,15 +269,15 @@ the normal reneighboring procedure.
    by the extent of a processor's sub-domain in one dimension.  The size
    of this bracketing region shrinks based on the local density, as
    described above, which should typically be 1/2 or more every
-   iteration.  Thus if *Niter* is specified as 10, the cutting plane will
-   typically be positioned to better than 1 part in 1000 accuracy
-   (relative to the perfect target position).  For *Niter* = 20, it will
-   be accurate to better than 1 part in a million.  Thus there is no need
-   to set *Niter* to a large value.  This is especially true if you are
-   re-balancing often enough that each time you expect only an incremental
-   adjustment in the cutting planes is necessary.  LAMMPS will check if
-   the threshold accuracy is reached (in a dimension) is less iterations
-   than *Niter* and exit early.
+   iteration.  Thus if :math:`N_\text{iter}` is specified as 10, the cutting
+   plane will typically be positioned to better than 1 part in 1000 accuracy
+   (relative to the perfect target position).  For :math:`N_\text{iter} = 20`,
+   it will be accurate to better than 1 part in a million.  Thus there is no
+   need to set :math:`N_\text{iter}` to a large value.  This is especially true
+   if you are re-balancing often enough that each time you expect only an
+   incremental adjustment in the cutting planes is necessary.  LAMMPS will
+   check if the threshold accuracy is reached (in a dimension) is less
+   iterations than :math:`N_\text{iter}` and exit early.
 
 ----------
 
@@ -281,12 +285,12 @@ The *rcb* style invokes a "tiled" method for balancing, as described
 above.  It performs a recursive coordinate bisectioning (RCB) of the
 simulation domain. The basic idea is as follows.
 
-The simulation domain is cut into 2 boxes by an axis-aligned cut in
+The simulation domain is cut into two boxes by an axis-aligned cut in
 the longest dimension, leaving one new box on either side of the cut.
-All the processors are also partitioned into 2 groups, half assigned
+All the processors are also partitioned into two groups, half assigned
 to the box on the lower side of the cut, and half to the box on the
-upper side.  (If the processor count is odd, one side gets an extra
-processor.)  The cut is positioned so that the number of atoms in the
+upper side.  If the processor count is odd, one side gets an extra
+processor.  The cut is positioned so that the number of atoms in the
 lower box is exactly the number that the processors assigned to that
 box should own for load balance to be perfect.  This also makes load
 balance for the upper box perfect.  The positioning is done
@@ -309,7 +313,7 @@ results of each re-balancing operation.  The file contains the bounds
 of the sub-domain for each processor after the balancing operation
 completes.  The format of the file is compatible with the
 `Pizza.py <pizza_>`_ *mdump* tool which has support for manipulating and
-visualizing mesh files.  An example is shown here for a balancing by 4
+visualizing mesh files.  An example is shown here for a balancing by four
 processors for a 2d problem:
 
 .. parsed-literal::
@@ -349,27 +353,28 @@ processors for a 2d problem:
    3 1 9 10 11 12
    4 1 13 14 15 16
 
-The coordinates of all the vertices are listed in the NODES section, 5
-per processor.  Note that the 4 sub-domains share vertices, so there
+The coordinates of all the vertices are listed in the NODES section, five
+per processor.  Note that the four sub-domains share vertices, so there
 will be duplicate nodes in the list.
 
-The "SQUARES" section lists the node IDs of the 4 vertices in a
+The "SQUARES" section lists the node IDs of the four vertices in a
 rectangle for each processor (1 to 4).
 
-For a 3d problem, the syntax is similar with 8 vertices listed for
-each processor, instead of 4, and "SQUARES" replaced by "CUBES".
+For a 3d problem, the syntax is similar but with eight vertices listed for
+each processor instead of four, and "SQUARES" replaced by "CUBES."
 
 ----------
 
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
-are relevant to this fix.
+No information about this fix is written to
+:doc:`binary restart files <restart>`.  None of the
+:doc:`fix_modify <fix_modify>` options are relevant to this fix.
 
 This fix computes a global scalar which is the imbalance factor
 after the most recent re-balance and a global vector of length 3 with
-additional information about the most recent re-balancing.  The 3
+additional information about the most recent re-balancing.  The three
 values in the vector are as follows:
 
 * 1 = max # of particles per processor
@@ -380,22 +385,24 @@ As explained above, the imbalance factor is the ratio of the maximum
 number of particles (or total weight) on any processor to the average
 number of particles (or total weight) per processor.
 
-These quantities can be accessed by various :doc:`output commands <Howto_output>`.  The scalar and vector values calculated
-by this fix are "intensive".
+These quantities can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar and vector values calculated
+by this fix are "intensive."
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 ----------
 
 Restrictions
 """"""""""""
 
-For 2d simulations, the *z* style cannot be used.  Nor can a "z"
+For 2d simulations, the *z* style cannot be used, nor can *z*
 appear in *dimstr* for the *shift* style.
 
 Balancing through recursive bisectioning (\ *rcb* style) requires
-:doc:`comm_style tiled <comm_style>`
+:doc:`comm_style tiled <comm_style>`\ .
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst
index e150c66721..4833ea6eb8 100644
--- a/doc/src/pair_mesocnt.rst
+++ b/doc/src/pair_mesocnt.rst
@@ -92,7 +92,7 @@ segments. Friction forces are a function of the relative velocity
 between a segment and its neighboring approximate chain (even in
 *segment* mode) and only act along the axes of the interacting segment
 and chain. In this potential, friction forces acting per unit length
-of a nanotube segent are modelled as a shifted logistic function:
+of a nanotube segment are modelled as a shifted logistic function:
 
 .. math::
 

From d6d6238d9f1307f50159e949c2ec0ddc401d651d Mon Sep 17 00:00:00 2001
From: Akhlak Mahmood <109297014+akhlakm@users.noreply.github.com>
Date: Fri, 2 Sep 2022 21:29:30 -0400
Subject: [PATCH 432/443] improve error message for fix_nve

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

diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp
index 728036128a..a4c9060e6a 100644
--- a/src/fix_nve.cpp
+++ b/src/fix_nve.cpp
@@ -29,7 +29,7 @@ FixNVE::FixNVE(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
   if (!utils::strmatch(style,"^nve/sphere") && narg < 3)
-    error->all(FLERR,"Illegal fix nve command");
+    utils::missing_cmd_args(FLERR, "fix nve", error);
 
   dynamic_group_allow = 1;
   time_integrate = 1;

From 40b1b1c48214342137ebfe3579287ed35c7bbc83 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 2 Sep 2022 21:33:30 -0400
Subject: [PATCH 433/443] support paths with blanks and avoid race condition
 when updating potentials

---
 cmake/Modules/LAMMPSUtils.cmake | 10 ++++++----
 1 file changed, 6 insertions(+), 4 deletions(-)

diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 9f624fc007..9b75209e16 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -110,14 +110,16 @@ function(FetchPotentials pkgfolder potfolder)
       math(EXPR plusone "${blank}+1")
       string(SUBSTRING ${line} 0 ${blank} pot)
       string(SUBSTRING ${line} ${plusone} -1 sum)
-      if(EXISTS ${LAMMPS_POTENTIALS_DIR}/${pot})
+      if(EXISTS "${LAMMPS_POTENTIALS_DIR}/${pot}")
         file(MD5 "${LAMMPS_POTENTIALS_DIR}/${pot}" oldsum)
       endif()
       if(NOT sum STREQUAL oldsum)
-        message(STATUS "Checking external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
-        file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}"
+        message(STATUS "Downloading external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
+        string(MD5 TMP_EXT "${CMAKE_BINARY_DIR}")
+        file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}"
           EXPECTED_HASH MD5=${sum} SHOW_PROGRESS)
-        file(COPY "${CMAKE_BINARY_DIR}/${pot}" DESTINATION ${LAMMPS_POTENTIALS_DIR})
+        file(COPY "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}" DESTINATION "${LAMMPS_POTENTIALS_DIR}")
+        file(RENAME "${LAMMPS_POTENTIALS_DIR}/${pot}.${TMP_EXT}" "${LAMMPS_POTENTIALS_DIR}/${pot}")
       endif()
     endforeach()
   endif()

From 54d78e2f8e2c157389f5aa40304da8038bf3c63e Mon Sep 17 00:00:00 2001
From: Akhlak Mahmood <109297014+akhlakm@users.noreply.github.com>
Date: Fri, 2 Sep 2022 21:46:28 -0400
Subject: [PATCH 434/443] improve error messages on fix_nve_sphere

---
 src/fix_nve_sphere.cpp | 9 +++++----
 1 file changed, 5 insertions(+), 4 deletions(-)

diff --git a/src/fix_nve_sphere.cpp b/src/fix_nve_sphere.cpp
index 5cc9167ed5..94397dc6b8 100644
--- a/src/fix_nve_sphere.cpp
+++ b/src/fix_nve_sphere.cpp
@@ -35,7 +35,8 @@ enum{NODLM,DLM};
 FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) :
   FixNVE(lmp, narg, arg)
 {
-  if (narg < 3) error->all(FLERR,"Illegal fix nve/sphere command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "fix nve/sphere", error);
+  
 
   time_integrate = 1;
 
@@ -49,12 +50,12 @@ FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) :
   int iarg = 3;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"update") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nve/sphere command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nve/sphere update", error);
       if (strcmp(arg[iarg+1],"dipole") == 0) extra = DIPOLE;
       else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) {
         extra = DIPOLE;
         dlm = DLM;
-      } else error->all(FLERR,"Illegal fix nve/sphere command");
+      } else error->all(FLERR,"Unknown keyword in fix nve/sphere update command: {}",arg[iarg+1]);
       iarg += 2;
     }
     else if (strcmp(arg[iarg],"disc")==0) {
@@ -63,7 +64,7 @@ FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Fix nve/sphere disc requires 2d simulation");
       iarg++;
     }
-    else error->all(FLERR,"Illegal fix nve/sphere command");
+    else error->all(FLERR,"Unknown keyword in fix nve/sphere command: {}",arg[iarg]);
   }
 
   // error checks

From 1f813a5eae752cf5995d59a278cd0c8eea9acfc1 Mon Sep 17 00:00:00 2001
From: Akhlak Mahmood <109297014+akhlakm@users.noreply.github.com>
Date: Fri, 2 Sep 2022 21:47:56 -0400
Subject: [PATCH 435/443] improve error message on fix_nve_noforce

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

diff --git a/src/fix_nve_noforce.cpp b/src/fix_nve_noforce.cpp
index 7b79dcc267..9124dfac3e 100644
--- a/src/fix_nve_noforce.cpp
+++ b/src/fix_nve_noforce.cpp
@@ -25,7 +25,7 @@ using namespace FixConst;
 
 FixNVENoforce::FixNVENoforce(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
-  if (narg != 3) error->all(FLERR, "Illegal fix nve/noforce command");
+  if (narg != 3) utils::missing_cmd_args(FLERR, "fix nve/noforce", error);
 
   time_integrate = 1;
 }

From ffff660dd21344586f5f1dad76000d7d1d3711be Mon Sep 17 00:00:00 2001
From: Akhlak Mahmood <109297014+akhlakm@users.noreply.github.com>
Date: Fri, 2 Sep 2022 21:49:55 -0400
Subject: [PATCH 436/443] improve error messages on fix_nve_limit

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

diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp
index cb6d7c7302..fdebcf5bfe 100644
--- a/src/fix_nve_limit.cpp
+++ b/src/fix_nve_limit.cpp
@@ -32,7 +32,7 @@ using namespace FixConst;
 FixNVELimit::FixNVELimit(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
-  if (narg != 4) error->all(FLERR,"Illegal fix nve/limit command");
+  if (narg != 4) utils::missing_cmd_args(FLERR, "fix nve/limit", error);
 
   time_integrate = 1;
   scalar_flag = 1;

From 8121ec023acedf0625bcfcdc3b55f08ee896d541 Mon Sep 17 00:00:00 2001
From: Akhlak Mahmood <109297014+akhlakm@users.noreply.github.com>
Date: Fri, 2 Sep 2022 22:00:04 -0400
Subject: [PATCH 437/443] fix trailing whitespace

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

diff --git a/src/fix_nve_sphere.cpp b/src/fix_nve_sphere.cpp
index 94397dc6b8..8ece78d011 100644
--- a/src/fix_nve_sphere.cpp
+++ b/src/fix_nve_sphere.cpp
@@ -36,7 +36,6 @@ FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) :
   FixNVE(lmp, narg, arg)
 {
   if (narg < 3) utils::missing_cmd_args(FLERR, "fix nve/sphere", error);
-  
 
   time_integrate = 1;
 

From cad3cd7d8ee0e6796698865a537b1ff95ac8ad45 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 4 Sep 2022 17:27:32 -0400
Subject: [PATCH 438/443] fix a few typos with :doc: references

---
 doc/src/Packages_details.rst      | 2 +-
 doc/src/compute_property_atom.rst | 4 ++--
 doc/src/fix_orient_eco.rst        | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index dc6bb94b76..f2291b231e 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -652,7 +652,7 @@ short-range or long-range interactions.
 * :doc:`pair_style lj/cut/dipole/cut <pair_dipole>`
 * :doc:`pair_style lj/cut/dipole/long <pair_dipole>`
 * :doc:`pair_style lj/long/dipole/long <pair_dipole>`
-* :doc: `angle_style dipole <angle_dipole>`
+* :doc:`angle_style dipole <angle_dipole>`
 * examples/dipole
 
 ----------
diff --git a/doc/src/compute_property_atom.rst b/doc/src/compute_property_atom.rst
index 2e9619062e..dad83ee79c 100644
--- a/doc/src/compute_property_atom.rst
+++ b/doc/src/compute_property_atom.rst
@@ -198,8 +198,8 @@ Related commands
 """"""""""""""""
 
 :doc:`dump custom <dump>`, :doc:`compute reduce <compute_reduce>`,
-:doc::doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk
-:doc:<fix_ave_chunk>`, `fix property/atom <fix_property_atom>`
+:doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk`
+:doc:`<fix_ave_chunk>`, `fix property/atom <fix_property_atom>`
 
 Default
 """""""
diff --git a/doc/src/fix_orient_eco.rst b/doc/src/fix_orient_eco.rst
index b2fc71f1f7..2a2580f3cc 100644
--- a/doc/src/fix_orient_eco.rst
+++ b/doc/src/fix_orient_eco.rst
@@ -98,7 +98,7 @@ to track the grain boundary motion throughout the simulation.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc: `binary restart
+No information about this fix is written to :doc:`binary restart
 files <restart>`.
 
 The :doc:`fix_modify <fix_modify>` *energy* option is supported by

From dcf6bca3ad587677f713796ccd657bbd7e76229f Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Tue, 6 Sep 2022 08:19:05 -0600
Subject: [PATCH 439/443] Output model loading statements on one proc

---
 src/ML-IAP/mliap_model_python.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/ML-IAP/mliap_model_python.cpp b/src/ML-IAP/mliap_model_python.cpp
index 8f88fb319d..acbf2ed92d 100644
--- a/src/ML-IAP/mliap_model_python.cpp
+++ b/src/ML-IAP/mliap_model_python.cpp
@@ -26,6 +26,7 @@
 #include "pair_mliap.h"
 #include "python_compat.h"
 #include "utils.h"
+#include "comm.h"
 
 #include <Python.h>
 
@@ -104,7 +105,7 @@ void MLIAPModelPython::read_coeffs(char *fname)
   if (loaded) {
     this->connect_param_counts();
   } else {
-    utils::logmesg(lmp, "Loading python model deferred.\n");
+    if (comm->me == 0) utils::logmesg(lmp, "Loading python model deferred.\n");
   }
 }
 

From bd7a7d4f74714a79c822c5fe1f4181599aa06df1 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Tue, 6 Sep 2022 08:21:01 -0600
Subject: [PATCH 440/443] Working MD with 2 atom types

---
 python/lammps/mliap/pytorch.py | 25 ++++++++++++++++++++++---
 1 file changed, 22 insertions(+), 3 deletions(-)

diff --git a/python/lammps/mliap/pytorch.py b/python/lammps/mliap/pytorch.py
index 9aa2da80f4..04602926ff 100644
--- a/python/lammps/mliap/pytorch.py
+++ b/python/lammps/mliap/pytorch.py
@@ -134,6 +134,9 @@ class TorchWrapper(torch.nn.Module):
         descriptors = torch.from_numpy(descriptors).to(dtype=self.dtype, device=self.device).requires_grad_(True)
         elems = torch.from_numpy(elems).to(dtype=torch.long, device=self.device) - 1
 
+        #print(self.model)
+        #print("ASDFASDF")
+
         with torch.autograd.enable_grad():
 
             energy_nn = self.model(descriptors, elems)
@@ -300,7 +303,7 @@ class ElemwiseModels(torch.nn.Module):
         self.subnets = subnets
         self.n_types = n_types
 
-    def forward(self, descriptors, elems):
+    def forward(self, descriptors, elems, dtype=torch.float64):
         """
         Feeds descriptors to network model after adding zeros into
         descriptor columns relating to different atom types
@@ -319,8 +322,24 @@ class ElemwiseModels(torch.nn.Module):
             Per atom attribute computed by the network model
         """
 
-        per_atom_attributes = torch.zeros(elems.size[0])
+        #print("^^^^^^")
+        #print(elems)
+        #print(elems.size(dim=0))
+        #print(descriptors.dtype)
+
+        self.dtype=dtype
+        self.to(self.dtype)
+        self.subnets[0].to(torch.float64)
+        self.subnets[1].to(torch.float64)
+
+        per_atom_attributes = torch.zeros(elems.size(dim=0), dtype=torch.float64)
+        #print("^^^^^ -----")
+
         given_elems, elem_indices = torch.unique(elems, return_inverse=True)
+        #print(per_atom_attributes.size())
+        #print(elem_indices.size())
         for i, elem in enumerate(given_elems):
-            per_atom_attribute[elem_indices == i] = self.subnets[elem](descriptors[elem_indices == i])
+            #print(descriptors.size())
+            #print(self.subnets[elem](descriptors).flatten().size())
+            per_atom_attributes[elem_indices == i] = self.subnets[elem](descriptors[elem_indices == i]).flatten()
         return per_atom_attributes

From 341f5cf40d4be41f6f3f0c077a3f2eb3f54dcb8e Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Tue, 6 Sep 2022 08:40:43 -0600
Subject: [PATCH 441/443] Ensure all subnets are proper dtype

---
 python/lammps/mliap/pytorch.py | 16 ++--------------
 1 file changed, 2 insertions(+), 14 deletions(-)

diff --git a/python/lammps/mliap/pytorch.py b/python/lammps/mliap/pytorch.py
index 04602926ff..9753c4bcd8 100644
--- a/python/lammps/mliap/pytorch.py
+++ b/python/lammps/mliap/pytorch.py
@@ -322,24 +322,12 @@ class ElemwiseModels(torch.nn.Module):
             Per atom attribute computed by the network model
         """
 
-        #print("^^^^^^")
-        #print(elems)
-        #print(elems.size(dim=0))
-        #print(descriptors.dtype)
-
         self.dtype=dtype
         self.to(self.dtype)
-        self.subnets[0].to(torch.float64)
-        self.subnets[1].to(torch.float64)
-
-        per_atom_attributes = torch.zeros(elems.size(dim=0), dtype=torch.float64)
-        #print("^^^^^ -----")
 
+        per_atom_attributes = torch.zeros(elems.size(dim=0), dtype=self.dtype)
         given_elems, elem_indices = torch.unique(elems, return_inverse=True)
-        #print(per_atom_attributes.size())
-        #print(elem_indices.size())
         for i, elem in enumerate(given_elems):
-            #print(descriptors.size())
-            #print(self.subnets[elem](descriptors).flatten().size())
+            self.subnets[elem].to(self.dtype) 
             per_atom_attributes[elem_indices == i] = self.subnets[elem](descriptors[elem_indices == i]).flatten()
         return per_atom_attributes

From e563eb41c1b629b2641234739e5795ffd7d9757f Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Tue, 6 Sep 2022 09:08:42 -0600
Subject: [PATCH 442/443] Remove unnecessary comments

---
 python/lammps/mliap/pytorch.py | 3 ---
 1 file changed, 3 deletions(-)

diff --git a/python/lammps/mliap/pytorch.py b/python/lammps/mliap/pytorch.py
index 9753c4bcd8..d699c239b0 100644
--- a/python/lammps/mliap/pytorch.py
+++ b/python/lammps/mliap/pytorch.py
@@ -134,9 +134,6 @@ class TorchWrapper(torch.nn.Module):
         descriptors = torch.from_numpy(descriptors).to(dtype=self.dtype, device=self.device).requires_grad_(True)
         elems = torch.from_numpy(elems).to(dtype=torch.long, device=self.device) - 1
 
-        #print(self.model)
-        #print("ASDFASDF")
-
         with torch.autograd.enable_grad():
 
             energy_nn = self.model(descriptors, elems)

From 61a72846769a73eee4a1f443f4fb46f9fb3a7043 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 6 Sep 2022 23:02:59 -0400
Subject: [PATCH 443/443] fix broken formatting

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

diff --git a/doc/src/compute_property_atom.rst b/doc/src/compute_property_atom.rst
index dad83ee79c..71cf4dda72 100644
--- a/doc/src/compute_property_atom.rst
+++ b/doc/src/compute_property_atom.rst
@@ -198,8 +198,8 @@ Related commands
 """"""""""""""""
 
 :doc:`dump custom <dump>`, :doc:`compute reduce <compute_reduce>`,
-:doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk`
-:doc:`<fix_ave_chunk>`, `fix property/atom <fix_property_atom>`
+:doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`,
+:doc:`fix property/atom <fix_property_atom>`
 
 Default
 """""""