From db72d4b73a0e30285065c5de0d1bf26081a333f7 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Thu, 31 Aug 2023 14:34:37 -0600
Subject: [PATCH 001/149] add general tri options to read and write data
 commands and Domain class

---
 src/atom.cpp       |  29 +++++++-
 src/atom.h         |   3 +-
 src/domain.cpp     | 181 ++++++++++++++++++++++++++++++++++++++++++++-
 src/domain.h       |  32 +++++---
 src/math_extra.h   |  16 ++++
 src/read_data.cpp  | 171 +++++++++++++++++++++++++++++++-----------
 src/read_data.h    |   7 +-
 src/write_data.cpp |  59 ++++++++++++---
 src/write_data.h   |   1 +
 9 files changed, 426 insertions(+), 73 deletions(-)

diff --git a/src/atom.cpp b/src/atom.cpp
index c4521a244e..0249547253 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -1041,7 +1041,8 @@ void Atom::deallocate_topology()
 ------------------------------------------------------------------------- */
 
 void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
-                      int type_offset, int shiftflag, double *shift,
+                      int type_offset, int triclinic_general,
+                      int shiftflag, double *shift,
                       int labelflag, int *ilabel)
 {
   int xptr,iptr;
@@ -1053,6 +1054,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
   auto location = "Atoms section of data file";
 
   // use the first line to detect and validate the number of words/tokens per line
+  
   next = strchr(buf,'\n');
   if (!next) error->all(FLERR, "Missing data in {}", location);
   *next = '\0';
@@ -1069,6 +1071,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
     error->all(FLERR,"Incorrect format in {}: {}", location, utils::trim(buf));
 
   *next = '\n';
+  
   // set bounds for my proc
   // if periodic and I am lo/hi proc, adjust bounds by EPSILON
   // ensures all data atoms will be owned even with round-off
@@ -1143,11 +1146,19 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
     *next = '\0';
     auto values = Tokenizer(buf).as_vector();
     int nvalues = values.size();
-    if ((nvalues == 0) || (utils::strmatch(values[0],"^#.*")))  {
-      // skip over empty or comment lines
+
+    // skip comment lines
+    
+    if ((nvalues == 0) || (utils::strmatch(values[0],"^#.*"))) {
+
+    // check that line has correct # of words
+        
     } else if ((nvalues < nwords) ||
                ((nvalues > nwords) && (!utils::strmatch(values[nwords],"^#")))) {
       error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+
+    // extract the atom coords and image flags (if they exist)
+      
     } else {
       int imx = 0, imy = 0, imz = 0;
       if (imageflag) {
@@ -1167,13 +1178,25 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
       xdata[0] = utils::numeric(FLERR,values[xptr],false,lmp);
       xdata[1] = utils::numeric(FLERR,values[xptr+1],false,lmp);
       xdata[2] = utils::numeric(FLERR,values[xptr+2],false,lmp);
+
+      // convert atom coords from general triclinic to restricted triclinic
+      
+      if (triclinic_general) domain->general_to_restricted(xdata);
+
+      // apply shift if requested by read_data command
+      
       if (shiftflag) {
         xdata[0] += shift[0];
         xdata[1] += shift[1];
         xdata[2] += shift[2];
       }
 
+      // map atom into simulation box for periodic dimensions
+      
       domain->remap(xdata,imagedata);
+
+      // determine if this proc owns the atom
+      
       if (triclinic) {
         domain->x2lamda(xdata,lamda);
         coord = lamda;
diff --git a/src/atom.h b/src/atom.h
index 548168ac59..cf5fa10814 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -328,7 +328,8 @@ class Atom : protected Pointers {
 
   void deallocate_topology();
 
-  void data_atoms(int, char *, tagint, tagint, int, int, double *, int, int *);
+  void data_atoms(int, char *, tagint, tagint, int, int,
+                  int, double *, int, int *);
   void data_vels(int, char *, tagint);
   void data_bonds(int, char *, int *, tagint, int, int, int *);
   void data_angles(int, char *, int *, tagint, int, int, int *);
diff --git a/src/domain.cpp b/src/domain.cpp
index 3627af26cf..6523bfc8c7 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -28,6 +28,7 @@
 #include "force.h"
 #include "kspace.h"
 #include "lattice.h"
+#include "math_extra.h"
 #include "memory.h"
 #include "modify.h"
 #include "molecule.h"
@@ -41,6 +42,7 @@
 #include <cmath>
 
 using namespace LAMMPS_NS;
+using namespace MathExtra;
 
 #define BIG   1.0e20
 #define SMALL 1.0e-4
@@ -81,7 +83,7 @@ Domain::Domain(LAMMPS *lmp) : Pointers(lmp)
   minylo = minyhi = 0.0;
   minzlo = minzhi = 0.0;
 
-  triclinic = 0;
+  triclinic = triclinic_general = 0;
 
   boxlo[0] = boxlo[1] = boxlo[2] = -0.5;
   boxhi[0] = boxhi[1] = boxhi[2] = 0.5;
@@ -516,6 +518,180 @@ void Domain::reset_box()
   }
 }
 
+/* ----------------------------------------------------------------------
+   define and store a general triclinic simulation box
+   3 edge vectors of box = avec/bvec/cvec caller
+   origin of edge vectors = origin_caller = lower left corner of box
+   create mapping to restricted triclinic box
+   set boxlo[3], boxhi[3] and 3 tilt factors
+   create rotation matrices for general <--> restricted transformations
+------------------------------------------------------------------------- */
+
+void Domain::set_general_triclinic(double *avec_caller, double *bvec_caller,
+                                   double *cvec_caller, double *origin_caller)
+{
+  if (triclinic || triclinic_general)
+    error->all(FLERR,"General triclinic box edge vectors are already set");
+  
+  triclinic = triclinic_general = 1;
+
+  avec[0] = avec_caller[0];
+  avec[1] = avec_caller[1];
+  avec[2] = avec_caller[2];
+
+  bvec[0] = bvec_caller[0];
+  bvec[1] = bvec_caller[1];
+  bvec[2] = bvec_caller[2];
+
+  cvec[0] = cvec_caller[0];
+  cvec[1] = cvec_caller[1];
+  cvec[2] = cvec_caller[2];
+
+  tri_origin[0] = origin_caller[0];
+  tri_origin[1] = origin_caller[1];
+  tri_origin[2] = origin_caller[2];
+
+  // error check for co-planar A,B,C
+
+  double abcross[3];
+  MathExtra::cross3(avec,bvec,abcross);
+  double dot = MathExtra::dot3(abcross,cvec);
+  if (dot == 0.0)
+    error->all(FLERR,"General triclinic box edge vectors are co-planar");
+    
+  // quat1 = convert A into A' along x-axis
+  // rot1 = unit vector to rotate A around
+  // theta1 = angle of rotation calculated from
+  //   A dot xunit = Ax = |A| cos(theta1)
+
+  double rot1[3],quat1[4];
+  double xaxis[3] = {1.0, 0.0, 0.0};
+
+  double avec_len = MathExtra::len3(avec);
+  MathExtra::cross3(avec,xaxis,rot1);
+  MathExtra::norm3(rot1);
+  double theta1 = acos(avec[0]/avec_len);
+  MathExtra::axisangle_to_quat(rot1,theta1,quat1);
+
+  // rotmat1 = rotation matrix associated with quat1
+
+  double rotmat1[3][3];
+  MathExtra::quat_to_mat(quat1,rotmat1);
+
+  // B1 = rotation of B by quat1 rotation matrix
+
+  double bvec1[3];
+
+  MathExtra::matvec(rotmat1,bvec,bvec1);
+
+  // quat2 = rotation to convert B1 into B' in xy plane
+  // Byz1 = projection of B1 into yz plane
+  // rot2 = unit vector to rotate B1 around = -x axis
+  // theta2 = angle of rotation calculated from
+  //   Byz1 dot yunit = B1y = |Byz1} cos(theta2)
+
+  double byzvec1[3],quat2[4];
+  MathExtra::copy3(bvec1,byzvec1);
+  byzvec1[0] = 0.0;
+  double byzvec1_len = MathExtra::len3(byzvec1);
+  double rot2[3] = {-1.0, 0.0, 0.0};
+  double theta2 = acos(bvec1[1]/byzvec1_len);
+  MathExtra::axisangle_to_quat(rot2,theta2,quat2);
+
+  // quat = product of quat2 * quat1 = transformation via single quat
+  // rotate_g2r = general to restricted transformation matrix
+  // rotate_r2g = restricted to general transformation matrix
+  // if A x B not in direction of C, flip sign of z component of transform
+  //   done by flipping sign of 3rd row of rotate_g2r matrix
+
+  double quat[4];
+  MathExtra::quatquat(quat2,quat1,quat);
+  MathExtra::quat_to_mat(quat,rotate_g2r);
+
+  if (dot < 0.0) {
+    rotate_g2r[2][0] = -rotate_g2r[2][0];
+    rotate_g2r[2][1] = -rotate_g2r[2][1];
+    rotate_g2r[2][2] = -rotate_g2r[2][2];
+  }
+  
+  MathExtra::transpose3(rotate_g2r,rotate_r2g);
+  
+  // A',B',C' = transformation of A,B,C to restricted triclinic
+  
+  double aprime[3],bprime[3],cprime[3];
+  MathExtra::matvec(rotate_g2r,avec,aprime);
+  MathExtra::matvec(rotate_g2r,bvec,bprime);
+  MathExtra::matvec(rotate_g2r,cvec,cprime);
+
+  // set restricted triclinic boxlo, boxhi, and tilt factors
+
+  boxlo[0] = tri_origin[0];
+  boxlo[1] = tri_origin[1];
+  boxlo[2] = tri_origin[2];
+
+  boxhi[0] = boxlo[0] + aprime[0];
+  boxhi[1] = boxlo[1] + bprime[1];
+  boxhi[2] = boxlo[2] + cprime[2];
+
+  xy = bprime[1];
+  xz = cprime[0];
+  yz = cprime[1];
+  
+  // debug
+
+  /*
+  printf("Quat: %g %g %g %g\n",quat[0],quat[1],quat[2],quat[3]);
+  double angle = 2.0*acos(quat[0]);
+  printf("Theta: %g\n",angle);
+  printf("Rotvec: %g %g %g\n",quat[1]/sin(0.5*angle),quat[2]/sin(0.5*angle),quat[3]/sin(0.5*angle));
+  printf("Aprime: %g %g %g\n",aprime[0],aprime[1],aprime[2]);
+  printf("Bprime: %g %g %g\n",bprime[0],bprime[1],bprime[2]);
+  printf("Cprime: %g %g %g\n",cprime[0],cprime[1],cprime[2]);
+  printf("Length A: %g %g\n",MathExtra::len3(avec),MathExtra::len3(aprime));
+  printf("Length B: %g %g\n",MathExtra::len3(bvec),MathExtra::len3(bprime));
+  printf("Length C: %g %g\n",MathExtra::len3(cvec),MathExtra::len3(cprime));
+
+  double coord1[3] = {0.5,0.0,0.0};
+  double coord2[3] = {0.5,0.0,0.3};
+  double newcoord[3];
+  MathExtra::matvec(rotate_g2r,coord1,newcoord);
+  printf("Atom1: %g %g %g\n",newcoord[0],newcoord[1],newcoord[2]);
+  MathExtra::matvec(rotate_g2r,coord2,newcoord);
+  printf("Atom2: %g %g %g\n",newcoord[0],newcoord[1],newcoord[2]);
+  */
+}
+
+/* ----------------------------------------------------------------------
+   transform one atom's coords from general triclinic to restricted triclinic
+------------------------------------------------------------------------- */
+
+void Domain::general_to_restricted(double *x)
+{
+  double xnew[3];
+  
+  MathExtra::matvec(rotate_g2r,x,xnew);
+  x[0] = xnew[0] + tri_origin[0];
+  x[1] = xnew[1] + tri_origin[1];
+  x[2] = xnew[2] + tri_origin[2];
+}
+
+/* ----------------------------------------------------------------------
+   transform one atom's coords from restricted triclinic to general triclinic
+------------------------------------------------------------------------- */
+
+void Domain::restricted_to_general(double *x)
+{
+  double xshift[3],xnew[3];
+  
+  xshift[0] = x[0] - tri_origin[0];
+  xshift[1] = x[1] - tri_origin[1];
+  xshift[2] = x[2] - tri_origin[2];
+  MathExtra::matvec(rotate_r2g,xshift,xnew);
+  x[0] = xnew[0];
+  x[1] = xnew[1];
+  x[2] = xnew[2];
+}
+
 /* ----------------------------------------------------------------------
    enforce PBC and modify box image flags for each atom
    called every reneighboring and by other commands that change atoms
@@ -676,9 +852,7 @@ int Domain::inside(double* x)
         lamda[1] < lo[1] || lamda[1] >= hi[1] ||
         lamda[2] < lo[2] || lamda[2] >= hi[2]) return 0;
     else return 1;
-
   }
-
 }
 
 /* ----------------------------------------------------------------------
@@ -713,7 +887,6 @@ int Domain::inside_nonperiodic(double* x)
     if (!zperiodic && (lamda[2] < lo[2] || lamda[2] >= hi[2])) return 0;
     return 1;
   }
-
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/domain.h b/src/domain.h
index ab054f1b50..e77af5d968 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -39,8 +39,9 @@ class Domain : protected Pointers {
                          // 2 = shrink-wrap non-periodic
                          // 3 = shrink-wrap non-per w/ min
 
-  int triclinic;    // 0 = orthog box, 1 = triclinic
-
+  int triclinic;          // 0 = orthog box, 1 = triclinic (restricted or general)
+  int triclinic_general;  // 1 if mapping to/from general triclinic is stored, 0 if not
+  
   // orthogonal box
 
   double xprd, yprd, zprd;                   // global box dimensions
@@ -48,8 +49,8 @@ class Domain : protected Pointers {
   double prd[3];                             // array form of dimensions
   double prd_half[3];                        // array form of half dimensions
 
-  // triclinic box
-  // xyzprd,xyzprd_half and prd,prd_half = same as if untilted
+  // restricted triclinic box
+  // xyzprd,xyzprd_half and prd,prd_half = same as if not tilted
 
   double prd_lamda[3];         // lamda box = (1,1,1)
   double prd_half_lamda[3];    // lamda half box = (0.5,0.5,0.5)
@@ -58,14 +59,14 @@ class Domain : protected Pointers {
 
   double boxlo[3], boxhi[3];
 
-  // triclinic box
-  // boxlo/hi = same as if untilted
+  // restricted triclinic box
+  // boxlo/hi = same as if not tilted
 
   double boxlo_lamda[3], boxhi_lamda[3];    // lamda box = (0,1)
   double boxlo_bound[3], boxhi_bound[3];    // bounding box of tilted domain
   double corners[8][3];                     // 8 corner points
 
-  // orthogonal box & triclinic box
+  // orthogonal box & restricted triclinic box
 
   double minxlo, minxhi;    // minimum size of global box
   double minylo, minyhi;    // when shrink-wrapping
@@ -75,18 +76,27 @@ class Domain : protected Pointers {
 
   double sublo[3], subhi[3];    // sub-box bounds on this proc
 
-  // triclinic box
+  // restricted triclinic box
   // sublo/hi = undefined
 
   double sublo_lamda[3], subhi_lamda[3];    // bounds of subbox in lamda
 
-  // triclinic box
+  // restricted triclinic box
 
   double xy, xz, yz;                // 3 tilt factors
   double h[6], h_inv[6];            // shape matrix in Voigt ordering
                                     // Voigt = xx,yy,zz,yz,xz,xy
   double h_rate[6], h_ratelo[3];    // rate of box size/shape change
 
+  // general triclinic box
+
+  double avec[3], bvec[3], cvec[3];  // ABC edge vectors of general triclinic box
+  double tri_origin[3];              // origin of general triclinic box
+  double rotate_g2r[3][3];           // rotation matrix from general --> restricted tri
+  double rotate_r2g[3][3];           // rotation matrix from restricted --> general tri
+
+  // box flags
+  
   int box_change;           // 1 if any of next 3 flags are set, else 0
   int box_change_size;      // 1 if box size changes, 0 if not
   int box_change_shape;     // 1 if box shape changes, 0 if not
@@ -131,6 +141,10 @@ class Domain : protected Pointers {
   void image_flip(int, int, int);
   int ownatom(int, double *, imageint *, int);
 
+  void set_general_triclinic(double *, double *, double *, double *);
+  void general_to_restricted(double *);
+  void restricted_to_general(double *);
+  
   void set_lattice(int, char **);
   void add_region(int, char **);
   void delete_region(Region *);
diff --git a/src/math_extra.h b/src/math_extra.h
index 1efacea463..49e128c3df 100644
--- a/src/math_extra.h
+++ b/src/math_extra.h
@@ -47,6 +47,7 @@ inline void cross3(const double *v1, const double *v2, double *ans);
 
 inline void zeromat3(double m[3][3]);
 inline void zeromat3(double **m);
+inline void transpose3(const double m[3][3], double ans[3][3]);
 
 inline void col2mat(const double *ex, const double *ey, const double *ez, double m[3][3]);
 inline double det3(const double mat[3][3]);
@@ -763,6 +764,21 @@ inline void MathExtra::zeromat3(double **m)
   m[2][0] = m[2][1] = m[2][2] = 0.0;
 }
 
+// transpose a matrix
+
+inline void MathExtra::transpose3(const double m[3][3], double ans[3][3])
+{
+  ans[0][0] = m[0][0];
+  ans[0][1] = m[1][0];
+  ans[0][2] = m[2][0];
+  ans[1][0] = m[0][1];
+  ans[1][1] = m[1][1];
+  ans[1][2] = m[2][1];
+  ans[2][0] = m[0][2];
+  ans[2][1] = m[1][2];
+  ans[2][2] = m[2][2];
+}
+
 // add two matrices
 
 inline void MathExtra::plus3(const double m[3][3], double **m2, double **ans)
diff --git a/src/read_data.cpp b/src/read_data.cpp
index 4b4602f1fc..8df901062c 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -474,11 +474,14 @@ void ReadData::command(int narg, char **arg)
   int atomflag, topoflag;
   int bondflag, angleflag, dihedralflag, improperflag;
   int ellipsoidflag, lineflag, triflag, bodyflag;
-
+  
   atomflag = topoflag = 0;
   bondflag = angleflag = dihedralflag = improperflag = 0;
   ellipsoidflag = lineflag = triflag = bodyflag = 0;
 
+  xloxhi_flag = yloyhi_flag = zlozhi_flag = tilt_flag = 0;
+  avec_flag = bvec_flag = cvec_flag = 0;
+
   // values in this data file
 
   natoms = 0;
@@ -488,7 +491,12 @@ void ReadData::command(int narg, char **arg)
 
   boxlo[0] = boxlo[1] = boxlo[2] = -0.5;
   boxhi[0] = boxhi[1] = boxhi[2] = 0.5;
-  triclinic = 0;
+  avec[0] = avec[1] = avec[2] = 0.0;
+  bvec[0] = bvec[1] = bvec[2] = 0.0;
+  cvec[0] = cvec[1] = cvec[2] = 0.0;
+  avec[0] = bvec[1] = cvec[2] = 1.0;
+  tri_origin[0] = tri_origin[1] = tri_origin[2] = 0.0;
+  
   keyword[0] = '\0';
 
   nlocal_previous = atom->nlocal;
@@ -508,6 +516,17 @@ void ReadData::command(int narg, char **arg)
 
     header(firstpass);
 
+    // check if simulation box specified consistently
+
+    if (!avec_flag && !bvec_flag && !cvec_flag) {
+      triclinic = triclinic_general = 0;
+      if (tilt_flag) triclinic = 1;
+    } else {
+      if (xloxhi_flag || yloyhi_flag || zlozhi_flag || tilt_flag)
+        error->all(FLERR,"Read_data header cannot specify simulation box lo/hi/tilt and ABC vectors");
+      triclinic = triclinic_general = 1;
+    }
+    
     // problem setup using info from header
     // only done once, if firstpass and first data file
     // apply extra settings before grow(), even if no topology in file
@@ -536,31 +555,69 @@ void ReadData::command(int narg, char **arg)
       n = static_cast<int>(nbig);
       atom->avec->grow(n);
 
-      domain->boxlo[0] = boxlo[0];
-      domain->boxhi[0] = boxhi[0];
-      domain->boxlo[1] = boxlo[1];
-      domain->boxhi[1] = boxhi[1];
-      domain->boxlo[2] = boxlo[2];
-      domain->boxhi[2] = boxhi[2];
+      // setup simulation box
+      // 3 options: orthogonal, restricted triclinic, general triclinic
+      // for general triclinic: convect general ABC edge vectors to LAMMPS restricted triclinic
 
-      if (triclinic) {
-        domain->triclinic = 1;
-        domain->xy = xy;
-        domain->xz = xz;
-        domain->yz = yz;
+      if (!triclinic_general) {
+        domain->boxlo[0] = boxlo[0];
+        domain->boxhi[0] = boxhi[0];
+        domain->boxlo[1] = boxlo[1];
+        domain->boxhi[1] = boxhi[1];
+        domain->boxlo[2] = boxlo[2];
+        domain->boxhi[2] = boxhi[2];
+
+        if (triclinic) {
+          domain->triclinic = 1;
+          domain->xy = xy;
+          domain->xz = xz;
+          domain->yz = yz;
+        }
+
+      } else if (triclinic_general) {
+        domain->set_general_triclinic(avec,bvec,cvec,tri_origin);
       }
-
-      domain->print_box("  ");
-      domain->set_initial_box();
-      domain->set_global_box();
-      comm->set_proc_grid();
-      domain->set_local_box();
     }
 
     // change simulation box to be union of existing box and new box + shift
     // only done if firstpass and not first data file
+    // shift not allowed for general triclinic
 
     if (firstpass && addflag != NONE) {
+
+      // general triclinic
+      // first data file must also be general triclinic
+      // avec,bvec,vec must match first data file
+      // shift not allowed
+      
+      if (triclinic_general) {
+        if (!domain->triclinic_general)
+          error->all(FLERR,"Read_data subsequent file cannot switch to general triclinic");
+        int errflag = 0;
+        if (avec[0] != domain->avec[0] || avec[1] != domain->avec[1] || avec[2] != domain->avec[2])
+          errflag = 1;
+        if (bvec[0] != domain->bvec[0] || bvec[1] != domain->bvec[1] || bvec[2] != domain->bvec[2])
+          errflag = 1;
+        if (cvec[0] != domain->cvec[0] || cvec[1] != domain->cvec[1] || cvec[2] != domain->cvec[2])
+          errflag = 1;
+        if (tri_origin[0] != domain->tri_origin[0] || tri_origin[1] != domain->tri_origin[1] ||
+            tri_origin[2] != domain->tri_origin[2])
+          errflag = 1;
+        if (errflag)
+          error->all(FLERR,"Read_data subsequent file ABC vectors must be same as first file");
+        if (shift[0] != 0.0 || shift[1] != 0.0 || shift[2] != 0.0)
+          error->all(FLERR,"Read_data subsequent file with ABC vectors cannot define shift");
+
+      // restricted triclinic
+      // tilt factors must match first data file
+        
+      } else if (triclinic) {
+        if (!domain->triclinic || domain->triclinic_general)
+          error->all(FLERR,"Read_data subsequent file cannot switch to restricted triclinic");
+        if (xy != domain->xy || xz != domain->xz || yz != domain->yz)
+          error->all(FLERR,"Read_data subsequent file tilt factors must be same as first file");
+      }
+      
       double oldboxlo[3] = {domain->boxlo[0], domain->boxlo[1], domain->boxlo[2]};
       double oldboxhi[3] = {domain->boxhi[0], domain->boxhi[1], domain->boxhi[2]};
       domain->boxlo[0] = MIN(domain->boxlo[0], boxlo[0] + shift[0]);
@@ -570,7 +627,9 @@ void ReadData::command(int narg, char **arg)
       domain->boxlo[2] = MIN(domain->boxlo[2], boxlo[2] + shift[2]);
       domain->boxhi[2] = MAX(domain->boxhi[2], boxhi[2] + shift[2]);
 
-      // check of box has changed. If yes, warn about non-zero image flags
+      // check if box has changed
+      // if yes, warn about non-zero image flags
+      
       if ((oldboxlo[0] != domain->boxlo[0]) || (oldboxlo[1] != domain->boxlo[1]) ||
           (oldboxlo[2] != domain->boxlo[2]) || (oldboxhi[0] != domain->boxhi[0]) ||
           (oldboxhi[1] != domain->boxhi[1]) || (oldboxhi[2] != domain->boxhi[2])) {
@@ -588,19 +647,16 @@ void ReadData::command(int narg, char **arg)
         if ((flag_all > 0) && (comm->me == 0))
           error->warning(FLERR, "Non-zero image flags with growing box leads to bad coordinates");
       }
-
-      // NOTE: not sure what to do about tilt value in subsequent data files
-      //if (triclinic) {
-      //  domain->xy = xy; domain->xz = xz; domain->yz = yz;
-      // }
-
-      domain->print_box("  ");
-      domain->set_initial_box();
-      domain->set_global_box();
-      comm->set_proc_grid();
-      domain->set_local_box();
     }
 
+    // setup simulation box and paritioning in Domain and Comm classes
+    
+    domain->print_box("  ");
+    domain->set_initial_box();
+    domain->set_global_box();
+    comm->set_proc_grid();
+    domain->set_local_box();
+
     // allocate space for type label map
 
     if (firstpass) {
@@ -608,8 +664,9 @@ void ReadData::command(int narg, char **arg)
       lmap = new LabelMap(lmp, ntypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes);
     }
 
+    // rest of data file is Sections
+    // read in any order, except where error checks
     // customize for new sections
-    // read rest of file in free format
 
     while (strlen(keyword)) {
 
@@ -1140,7 +1197,8 @@ void ReadData::header(int firstpass)
 
   // initialize type counts by the "extra" numbers so they get counted
   // in case the corresponding "types" line is missing and thus the extra
-  // value will not be processed.
+  // value will not be processed
+  
   if (addflag == NONE) {
     atom->ntypes = extra_atom_types;
     atom->nbondtypes = extra_bond_types;
@@ -1156,6 +1214,7 @@ void ReadData::header(int firstpass)
     if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
 
     // check for units keyword in first line and print warning on mismatch
+    
     auto units = Tokenizer(utils::strfind(line, "units = \\w+")).as_vector();
     if (units.size() > 2) {
       if (units[2] != update->unit_style)
@@ -1278,7 +1337,7 @@ void ReadData::header(int firstpass)
       else if (firstpass)
         atom->nimpropers += nimpropers;
 
-      // Atom class type settings are only set by first data file
+    // Atom class type settings are only set by first data file
 
     } else if (utils::strmatch(line, "^\\s*\\d+\\s+atom\\s+types\\s")) {
       ntypes = utils::inumeric(FLERR, words[0], false, lmp);
@@ -1300,11 +1359,11 @@ void ReadData::header(int firstpass)
       nimpropertypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->nimpropertypes = nimpropertypes + extra_improper_types;
 
-      // these settings only used by first data file
-      // also, these are obsolescent. we parse them to maintain backward
-      // compatibility, but the recommended way is to set them via keywords
-      // in the LAMMPS input file. In case these flags are set in both,
-      // the input and the data file, we use the larger of the two.
+    // these settings only used by first data file
+    // also, these are obsolescent. we parse them to maintain backward
+    // compatibility, but the recommended way is to set them via keywords
+    // in the LAMMPS input file. In case these flags are set in both,
+    // the input and the data file, we use the larger of the two.
 
     } else if (strstr(line, "extra bond per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
@@ -1322,26 +1381,50 @@ void ReadData::header(int firstpass)
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
       force->special_extra = MAX(force->special_extra, extra_flag_value);
 
-      // local copy of box info
-      // so can treat differently for first vs subsequent data files
+    // local copy of box info
+    // so can treat differently for first vs subsequent data files
 
     } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi\\s")) {
+      xloxhi_flag = 1;
       boxlo[0] = utils::numeric(FLERR, words[0], false, lmp);
       boxhi[0] = utils::numeric(FLERR, words[1], false, lmp);
 
     } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi\\s")) {
+      yloyhi_flag = 1;
       boxlo[1] = utils::numeric(FLERR, words[0], false, lmp);
       boxhi[1] = utils::numeric(FLERR, words[1], false, lmp);
 
     } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi\\s")) {
+      zlozhi_flag = 1;
       boxlo[2] = utils::numeric(FLERR, words[0], false, lmp);
       boxhi[2] = utils::numeric(FLERR, words[1], false, lmp);
 
     } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+xy\\s+xz\\s+yz\\s")) {
-      triclinic = 1;
+      tilt_flag = 1;
       xy = utils::numeric(FLERR, words[0], false, lmp);
       xz = utils::numeric(FLERR, words[1], false, lmp);
       yz = utils::numeric(FLERR, words[2], false, lmp);
+      
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\avec\\s")) {
+      avec_flag = 1;
+      avec[0] = utils::numeric(FLERR, words[0], false, lmp);
+      avec[1] = utils::numeric(FLERR, words[1], false, lmp);
+      avec[2] = utils::numeric(FLERR, words[2], false, lmp);
+      tri_origin[0] = utils::numeric(FLERR, words[3], false, lmp);
+
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\bvec\\s")) {
+      bvec_flag = 1;
+      bvec[0] = utils::numeric(FLERR, words[0], false, lmp);
+      bvec[1] = utils::numeric(FLERR, words[1], false, lmp);
+      bvec[2] = utils::numeric(FLERR, words[2], false, lmp);
+      tri_origin[1] = utils::numeric(FLERR, words[3], false, lmp);
+
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\cvec\\s")) {
+      cvec_flag = 1;
+      cvec[0] = utils::numeric(FLERR, words[0], false, lmp);
+      cvec[1] = utils::numeric(FLERR, words[1], false, lmp);
+      cvec[2] = utils::numeric(FLERR, words[2], false, lmp);
+      tri_origin[2] = utils::numeric(FLERR, words[3], false, lmp);
 
     } else
       break;
@@ -1407,8 +1490,8 @@ void ReadData::atoms()
     if (eof) error->all(FLERR, "Unexpected end of data file");
     if (tlabelflag && !lmap->is_complete(Atom::ATOM))
       error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
-    atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset, shiftflag, shift, tlabelflag,
-                     lmap->lmap2lmap.atom);
+    atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset, triclinic_general,
+                     shiftflag, shift, tlabelflag, lmap->lmap2lmap.atom);
     nread += nchunk;
   }
 
diff --git a/src/read_data.h b/src/read_data.h
index e97f225997..6439fbd096 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -63,8 +63,11 @@ class ReadData : public Command {
 
   double boxlo[3], boxhi[3];
   double xy, xz, yz;
-  int triclinic;
-
+  double avec[3], bvec[3], cvec[3], tri_origin[3];
+  int triclinic, triclinic_general;
+  int xloxhi_flag, yloyhi_flag, zlozhi_flag, tilt_flag;
+  int avec_flag, bvec_flag, cvec_flag;
+  
   // optional args
 
   int addflag, offsetflag, shiftflag, coeffflag, settypeflag;
diff --git a/src/write_data.cpp b/src/write_data.cpp
index dd5b056ae8..0ab72f857a 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -72,8 +72,11 @@ void WriteData::command(int narg, char **arg)
   pairflag = II;
   coeffflag = 1;
   fixflag = 1;
+  triclinic_general = 0;
   lmapflag = 1;
-  // store current (default) setting since we may change it.
+  
+  // store current (default) setting since we may change it
+  
   int types_style = atom->types_style;
   int noinit = 0;
 
@@ -94,6 +97,9 @@ void WriteData::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"nofix") == 0) {
       fixflag = 0;
       iarg++;
+    } else if (strcmp(arg[iarg],"triclinic") == 0) {
+      triclinic_general = 1;
+      iarg++;
     } else if (strcmp(arg[iarg],"nolabelmap") == 0) {
       lmapflag = 0;
       iarg++;
@@ -135,7 +141,9 @@ void WriteData::command(int narg, char **arg)
   }
 
   write(file);
+
   // restore saved setting
+  
   atom->types_style = types_style;
 }
 
@@ -206,8 +214,32 @@ void WriteData::write(const std::string &file)
   }
 
   // per atom info in Atoms and Velocities sections
-
+  // if general triclinic:
+  //   save restricted triclinic atom coords
+  //   transform atom coords from restricted to general
+  //   restore save atom coords after output
+  // NOTE: do same for velocities as well ?
+  
+  double **xstore = nullptr;
+  
+  if (triclinic_general) {
+    double **x = atom->x;
+    int nlocal = atom->nlocal;
+    memory->create(xstore,nlocal,3,"write_data:xstore");
+    if (nlocal) memcpy(&xstore[0][0],&x[0][0],3*nlocal*sizeof(double));
+    for (int i = 0; i < nlocal; i++)
+      domain->restricted_to_general(x[i]);
+  }
+  
   if (natoms) atoms();
+
+  if (triclinic_general) {
+    double **x = atom->x;
+    int nlocal = atom->nlocal;
+    if (nlocal) memcpy(&x[0][0],&xstore[0][0],3*nlocal*sizeof(double));
+    memory->destroy(xstore);
+  }
+
   if (natoms) velocities();
 
   // molecular topology info if defined
@@ -289,15 +321,22 @@ void WriteData::header()
         for (int m = 0; m < ifix->wd_header; m++)
           ifix->write_data_header(fp,m);
 
-  // box info
+  // box info: orthogonal, restricted triclinic, or general triclinic (if requested)
 
-  auto box = fmt::format("\n{} {} xlo xhi\n{} {} ylo yhi\n{} {} zlo zhi\n",
-                         domain->boxlo[0],domain->boxhi[0],
-                         domain->boxlo[1],domain->boxhi[1],
-                         domain->boxlo[2],domain->boxhi[2]);
-  if (domain->triclinic)
-    box += fmt::format("{} {} {} xy xz yz\n",domain->xy,domain->xz,domain->yz);
-  fputs(box.c_str(),fp);
+  if (!triclinic_general) {
+    fmt::print(fp,"\n{} {} xlo xhi\n{} {} ylo yhi\n{} {} zlo zhi\n",
+               domain->boxlo[0],domain->boxhi[0],
+               domain->boxlo[1],domain->boxhi[1],
+               domain->boxlo[2],domain->boxhi[2]);
+    if (domain->triclinic)
+      fmt::print(fp,"{} {} {} xy xz yz\n",domain->xy,domain->xz,domain->yz);
+    
+  } else if (triclinic_general) {
+    fmt::print(fp,"\n{} {} {} {} avec\n{} {} {} {} bvec\n{} {} {} {} cvec\n",
+               domain->avec[0],domain->avec[1],domain->avec[2],domain->tri_origin[0],
+               domain->bvec[0],domain->bvec[1],domain->bvec[2],domain->tri_origin[1],
+               domain->cvec[0],domain->cvec[1],domain->cvec[2],domain->tri_origin[2]);
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/write_data.h b/src/write_data.h
index f0df9b0c5f..ebaa97ffc0 100644
--- a/src/write_data.h
+++ b/src/write_data.h
@@ -35,6 +35,7 @@ class WriteData : public Command {
   int pairflag;
   int coeffflag;
   int fixflag;
+  int triclinic_general;
   int lmapflag;
   FILE *fp;
   bigint nbonds_local, nbonds;

From 932a08024645d0f4ca7db8a09704e03b94110551 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Thu, 31 Aug 2023 14:45:24 -0600
Subject: [PATCH 002/149] tweak comments

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

diff --git a/src/write_data.cpp b/src/write_data.cpp
index 0ab72f857a..03e09cf462 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -217,8 +217,7 @@ void WriteData::write(const std::string &file)
   // if general triclinic:
   //   save restricted triclinic atom coords
   //   transform atom coords from restricted to general
-  //   restore save atom coords after output
-  // NOTE: do same for velocities as well ?
+  //   restore saved atom coords after output
   
   double **xstore = nullptr;
   

From 7462439b5d818f7d2fbc8ab74b344f9b76e4eeee Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Fri, 1 Sep 2023 12:15:51 -0600
Subject: [PATCH 003/149] mods to change_box

---
 src/create_atoms.cpp |   2 +-
 src/create_box.cpp   | 134 +++++++++++++++++++++++++++++++++----------
 src/domain.cpp       |   5 ++
 src/lattice.cpp      |  30 ++++++++++
 src/lattice.h        |  10 +++-
 src/read_data.cpp    |  13 ++++-
 6 files changed, 157 insertions(+), 37 deletions(-)

diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index 32be85e647..aa95c8397f 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -1178,7 +1178,7 @@ void CreateAtoms::add_lattice()
   } else
     domain->bbox(domain->sublo_lamda, domain->subhi_lamda, bboxlo, bboxhi);
 
-  // narrow down the subbox by the bounding box of the given region, if available.
+  // narrow down the subbox by the bounding box of the given region, if available
   // for small regions in large boxes, this can result in a significant speedup
 
   if ((style == REGION) && region->bboxflag) {
diff --git a/src/create_box.cpp b/src/create_box.cpp
index 02aa63acf0..74a8db8bb3 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -19,6 +19,7 @@
 #include "domain.h"
 #include "error.h"
 #include "force.h"
+#include "lattice.h"
 #include "region.h"
 #include "region_prism.h"
 #include "update.h"
@@ -45,40 +46,112 @@ void CreateBox::command(int narg, char **arg)
 
   // region check
 
-  auto region = domain->get_region_by_id(arg[1]);
-  if (!region) error->all(FLERR, "Create_box region {} does not exist", arg[1]);
-  if (region->bboxflag == 0) error->all(FLERR, "Create_box region does not support a bounding box");
+  Region *region = nullptr;
+  int triclinic_general = 0;
+  
+  if (strcmp(arg[1],"NULL") == 0) triclinic_general = 1;
+  else {
+    region = domain->get_region_by_id(arg[1]);
+    if (!region) error->all(FLERR, "Create_box region {} does not exist", arg[1]);
+    if (region->bboxflag == 0) error->all(FLERR, "Create_box region does not support a bounding box");
+    region->init();
+  }
 
-  region->init();
+  // setup simulation box
+  // 3 options: orthogonal, restricted triclinic, general triclinic
 
-  // if region not prism:
-  //   setup orthogonal domain
-  //   set simulation domain from region extent
-  // if region is prism:
-  //   seutp triclinic domain
-  //   set simulation domain params from prism params
+  int iarg = 2;
+  
+  if (region) {
+    // region is not prism
+    // setup orthogonal box
+    // set simulation domain from region extent
+    
+    if (strcmp(region->style, "prism") != 0) {
+      domain->triclinic = 0;
+      domain->boxlo[0] = region->extent_xlo;
+      domain->boxhi[0] = region->extent_xhi;
+      domain->boxlo[1] = region->extent_ylo;
+      domain->boxhi[1] = region->extent_yhi;
+      domain->boxlo[2] = region->extent_zlo;
+      domain->boxhi[2] = region->extent_zhi;
 
-  if (strcmp(region->style, "prism") != 0) {
-    domain->triclinic = 0;
-    domain->boxlo[0] = region->extent_xlo;
-    domain->boxhi[0] = region->extent_xhi;
-    domain->boxlo[1] = region->extent_ylo;
-    domain->boxhi[1] = region->extent_yhi;
-    domain->boxlo[2] = region->extent_zlo;
-    domain->boxhi[2] = region->extent_zhi;
+    // region is prism
+    // seutp restricted triclinic box
+    // set simulation domain from prism params
 
-  } else {
-    domain->triclinic = 1;
-    auto prism = dynamic_cast<RegPrism *>(region);
-    domain->boxlo[0] = prism->xlo;
-    domain->boxhi[0] = prism->xhi;
-    domain->boxlo[1] = prism->ylo;
-    domain->boxhi[1] = prism->yhi;
-    domain->boxlo[2] = prism->zlo;
-    domain->boxhi[2] = prism->zhi;
-    domain->xy = prism->xy;
-    domain->xz = prism->xz;
-    domain->yz = prism->yz;
+    } else {
+      domain->triclinic = 1;
+      auto prism = dynamic_cast<RegPrism *>(region);
+      domain->boxlo[0] = prism->xlo;
+      domain->boxhi[0] = prism->xhi;
+      domain->boxlo[1] = prism->ylo;
+      domain->boxhi[1] = prism->yhi;
+      domain->boxlo[2] = prism->zlo;
+      domain->boxhi[2] = prism->zhi;
+      domain->xy = prism->xy;
+      domain->xz = prism->xz;
+      domain->yz = prism->yz;
+    }
+
+  // setup general triclinic box (with no region)
+  // read next box extent arguments to create ABC edge vectors + origin
+  // set_general_triclinic() converts
+  //   ABC edge vectors + origin to restricted triclinic
+
+  } else if (triclinic_general) {
+    if (!domain->lattice->is_custom())
+      error->all(FLERR,"Create_box with no region requires custom lattice");
+    if (domain->lattice->is_oriented())
+      error->all(FLERR,"Create_box with no region requires lattice with default orientation");
+    
+    if (iarg + 6 > narg) utils::missing_cmd_args(FLERR, "create_box general triclinic", error);
+
+    double alo = utils::numeric(FLERR, arg[iarg + 0], false, lmp);
+    double ahi = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
+    double blo = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
+    double bhi = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
+    double clo = utils::numeric(FLERR, arg[iarg + 4], false, lmp);
+    double chi = utils::numeric(FLERR, arg[iarg + 5], false, lmp);
+    iarg += 6;
+
+    // use lattice2box() to generate avec, bvec, cvec and origin
+
+    double avec[3],bvec[3],cvec[3],origin[3];
+    double px,py,pz;
+    
+    px = alo; py = blo; pz = clo;
+    domain->lattice->lattice2box(px,py,pz);
+    origin[0] = px;
+    origin[1] = py;
+    origin[2] = pz;
+
+    px = ahi; py = blo; pz = clo;
+    domain->lattice->lattice2box(px,py,pz);
+    avec[0] = px - origin[0];
+    avec[1] = py - origin[1];
+    avec[2] = pz - origin[2];
+
+    px = alo; py = bhi; pz = clo;
+    domain->lattice->lattice2box(px,py,pz);
+    bvec[0] = px - origin[0];
+    bvec[1] = py - origin[1];
+    bvec[2] = pz - origin[2];
+
+    px = alo; py = blo; pz = chi;
+    domain->lattice->lattice2box(px,py,pz);
+    cvec[0] = px - origin[0];
+    cvec[1] = py - origin[1];
+    cvec[2] = pz - origin[2];
+
+    printf("ORIGIN %g %g %g\n",origin[0],origin[1],origin[2]);
+    printf("AVEC %g %g %g\n",avec[0],avec[1],avec[2]);
+    printf("BVEC %g %g %g\n",bvec[0],bvec[1],bvec[2]);
+    printf("CVEC %g %g %g\n",cvec[0],cvec[1],cvec[2]);
+
+    // setup general triclinic box in Domain
+    
+    domain->set_general_triclinic(avec,bvec,cvec,origin);
   }
 
   // if molecular, zero out topology info
@@ -104,7 +177,6 @@ void CreateBox::command(int narg, char **arg)
 
   // process optional args that can overwrite default settings
 
-  int iarg = 2;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "bond/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box bond/type", error);
diff --git a/src/domain.cpp b/src/domain.cpp
index 6523bfc8c7..9629645aa6 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -551,6 +551,11 @@ void Domain::set_general_triclinic(double *avec_caller, double *bvec_caller,
   tri_origin[1] = origin_caller[1];
   tri_origin[2] = origin_caller[2];
 
+  // error check on cvec for 2d systems
+
+  if (dimension == 2 && (cvec[0] != 0.0 || cvec[1] != 0.0))
+    error->all(FLERR,"General triclinic box edge vector C invalid for 2d system");
+  
   // error check for co-planar A,B,C
 
   double abcross[3];
diff --git a/src/lattice.cpp b/src/lattice.cpp
index edb482cfac..539ec73531 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -262,6 +262,14 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     scale = pow(nbasis/volume/scale,1.0/dimension);
   }
 
+  // set orientflag
+  // for general triclinic, create_box and create_atoms require orientflag = 0
+
+  oriented = 0;
+  if (orientx[0] != 1 || orientx[1] != 0 || orientx[2] != 0) oriented = 1;
+  if (orienty[0] != 0 || orienty[1] != 1 || orienty[2] != 0) oriented = 1;
+  if (orientz[0] != 0 || orientz[1] != 0 || orientz[2] != 1) oriented = 1;
+  
   // initialize lattice <-> box transformation matrices
 
   setup_transform();
@@ -311,6 +319,28 @@ Lattice::~Lattice()
   memory->destroy(basis);
 }
 
+/* ----------------------------------------------------------------------
+   return 1 if style = CUSTOM, else 0
+   queried by create_box and create_atoms for general triclinic
+------------------------------------------------------------------------- */
+
+int Lattice::is_custom()
+{
+  if (style == CUSTOM) return 1;
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+   return 1 any orient vectors are non-default, else 0
+   queried by create_box and create_atoms for general triclinic
+------------------------------------------------------------------------- */
+
+int Lattice::is_oriented()
+{
+  if (oriented) return 1;
+  return 0;
+}
+
 /* ----------------------------------------------------------------------
    check if 3 orientation vectors are mutually orthogonal
 ------------------------------------------------------------------------- */
diff --git a/src/lattice.h b/src/lattice.h
index 5b98f580b7..d91b5cc834 100644
--- a/src/lattice.h
+++ b/src/lattice.h
@@ -33,15 +33,19 @@ class Lattice : protected Pointers {
   ~Lattice() override;
   void lattice2box(double &, double &, double &);
   void box2lattice(double &, double &, double &);
-  void bbox(int, double, double, double, double &, double &, double &, double &, double &,
-            double &);
-
+  void bbox(int, double, double, double,
+            double &, double &, double &, double &, double &, double &);
+  int is_custom();
+  int is_oriented();
+  
  private:
   double scale;
   double origin[3];    // lattice origin
+  int oriented;        // 1 if non-default orient xyz, else 0
   int orientx[3];      // lattice orientation vecs
   int orienty[3];      // orientx = what lattice dir lies
   int orientz[3];      //           along x dim in box
+  
 
   double primitive[3][3];    // lattice <-> box transform matrices
   double priminv[3][3];
diff --git a/src/read_data.cpp b/src/read_data.cpp
index 8df901062c..bd998ed3f5 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -557,9 +557,11 @@ void ReadData::command(int narg, char **arg)
 
       // setup simulation box
       // 3 options: orthogonal, restricted triclinic, general triclinic
-      // for general triclinic: convect general ABC edge vectors to LAMMPS restricted triclinic
 
       if (!triclinic_general) {
+
+        // orthongal box
+        
         domain->boxlo[0] = boxlo[0];
         domain->boxhi[0] = boxhi[0];
         domain->boxlo[1] = boxlo[1];
@@ -567,6 +569,8 @@ void ReadData::command(int narg, char **arg)
         domain->boxlo[2] = boxlo[2];
         domain->boxhi[2] = boxhi[2];
 
+        // restricted triclinic box
+        
         if (triclinic) {
           domain->triclinic = 1;
           domain->xy = xy;
@@ -574,6 +578,10 @@ void ReadData::command(int narg, char **arg)
           domain->yz = yz;
         }
 
+      // general triclinic box
+      // set_general_triclinic() converts
+      //   ABC edge vectors + origin to restricted triclinic
+        
       } else if (triclinic_general) {
         domain->set_general_triclinic(avec,bvec,cvec,tri_origin);
       }
@@ -581,7 +589,8 @@ void ReadData::command(int narg, char **arg)
 
     // change simulation box to be union of existing box and new box + shift
     // only done if firstpass and not first data file
-    // shift not allowed for general triclinic
+    // for restricted triclinic, new tilt factors not allowed
+    // for general triclinic, different new box and shift not allowed
 
     if (firstpass && addflag != NONE) {
 

From 817a16b48c43d50a153cba0e1693118bd9325eca Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Fri, 1 Sep 2023 14:38:22 -0600
Subject: [PATCH 004/149] work on create_atoms command

---
 src/create_atoms.cpp | 90 ++++++++++++++++++++++++++++++++++++++------
 src/create_atoms.h   |  1 +
 src/create_box.cpp   | 13 +++----
 src/domain.cpp       |  4 +-
 src/lattice.cpp      |  5 ++-
 5 files changed, 90 insertions(+), 23 deletions(-)

diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index aa95c8397f..9a34544627 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -450,8 +450,8 @@ void CreateAtoms::command(int narg, char **arg)
   atom->nghost = 0;
   atom->avec->clear_bonus();
 
-  // add atoms/molecules in one of 3 ways
-
+  // add atoms/molecules with appropriate add() method
+  
   bigint natoms_previous = atom->natoms;
   int nlocal_previous = atom->nlocal;
 
@@ -1155,12 +1155,34 @@ void CreateAtoms::add_mesh(const char *filename)
   }
 }
 
+/* ----------------------------------------------------------------------
+   add many atoms to general triclinic box by looping over lattice
+------------------------------------------------------------------------- */
+
+void CreateAtoms::add_lattice_triclinic_general()
+{
+  
+  
+}
+
 /* ----------------------------------------------------------------------
    add many atoms by looping over lattice
 ------------------------------------------------------------------------- */
 
 void CreateAtoms::add_lattice()
 {
+  // add atoms on general triclinic lattice if Domain has setting for it
+  // verify lattice is valid for general triclinic
+  
+  int triclinic_general = domain->triclinic_general;
+  
+  if (triclinic_general) {
+    if (!domain->lattice->is_custom())
+      error->all(FLERR,"Create_atoms for general triclinic requires custom lattice");
+    if (domain->lattice->is_oriented())
+      error->all(FLERR,"Create_atoms for general triclinic requires lattice with default orientation");
+  }
+
   // convert 8 corners of my subdomain from box coords to lattice coords
   // for orthogonal, use corner pts of my subbox
   // for triclinic, use bounding box of my subbox
@@ -1202,17 +1224,56 @@ void CreateAtoms::add_lattice()
   xmin = ymin = zmin = BIG;
   xmax = ymax = zmax = -BIG;
 
-  // convert to lattice coordinates and set bounding box
+  // convert 8 corner points of bounding box to lattice coordinates
+  // compute new bounding box (xyz min/max) in lattice coords
+  // for orthogonal or restricted triclinic, use 8 corner points of bbox lo/hi
+  
+  if (!triclinic_general) {
+    domain->lattice->bbox(1, bboxlo[0], bboxlo[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax);
+    domain->lattice->bbox(1, bboxhi[0], bboxlo[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax);
+    domain->lattice->bbox(1, bboxlo[0], bboxhi[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax);
+    domain->lattice->bbox(1, bboxhi[0], bboxhi[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax);
+    domain->lattice->bbox(1, bboxlo[0], bboxlo[1], bboxhi[2], xmin, ymin, zmin, xmax, ymax, zmax);
+    domain->lattice->bbox(1, bboxhi[0], bboxlo[1], bboxhi[2], xmin, ymin, zmin, xmax, ymax, zmax);
+    domain->lattice->bbox(1, bboxlo[0], bboxhi[1], bboxhi[2], xmin, ymin, zmin, xmax, ymax, zmax);
+    domain->lattice->bbox(1, bboxhi[0], bboxhi[1], bboxhi[2], xmin, ymin, zmin, xmax, ymax, zmax);
 
-  domain->lattice->bbox(1, bboxlo[0], bboxlo[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax);
-  domain->lattice->bbox(1, bboxhi[0], bboxlo[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax);
-  domain->lattice->bbox(1, bboxlo[0], bboxhi[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax);
-  domain->lattice->bbox(1, bboxhi[0], bboxhi[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax);
-  domain->lattice->bbox(1, bboxlo[0], bboxlo[1], bboxhi[2], xmin, ymin, zmin, xmax, ymax, zmax);
-  domain->lattice->bbox(1, bboxhi[0], bboxlo[1], bboxhi[2], xmin, ymin, zmin, xmax, ymax, zmax);
-  domain->lattice->bbox(1, bboxlo[0], bboxhi[1], bboxhi[2], xmin, ymin, zmin, xmax, ymax, zmax);
-  domain->lattice->bbox(1, bboxhi[0], bboxhi[1], bboxhi[2], xmin, ymin, zmin, xmax, ymax, zmax);
+  // for general triclinic, convert 8 corner points of bbox to general triclinic coords
+  // new set of 8 points is no longer an orthogonal bounding box
+  // instead invoke lattice->bbox() on each of 8 points
 
+  } else if (triclinic_general) {
+    double point[3];
+
+    point[0] = bboxlo[0]; point[1] = bboxlo[1]; point[2] = bboxlo[2];
+    domain->restricted_to_general(point);
+    domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
+    point[0] = bboxhi[0]; point[1] = bboxlo[1]; point[2] = bboxlo[2];
+    domain->restricted_to_general(point);
+    domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
+
+    point[0] = bboxlo[0]; point[1] = bboxhi[1]; point[2] = bboxlo[2];
+    domain->restricted_to_general(point);
+    domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
+    point[0] = bboxhi[0]; point[1] = bboxhi[1]; point[2] = bboxlo[2];
+    domain->restricted_to_general(point);
+    domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
+
+    point[0] = bboxlo[0]; point[1] = bboxlo[1]; point[2] = bboxhi[2];
+    domain->restricted_to_general(point);
+    domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
+    point[0] = bboxhi[0]; point[1] = bboxlo[1]; point[2] = bboxhi[2];
+    domain->restricted_to_general(point);
+    domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
+
+    point[0] = bboxlo[0]; point[1] = bboxhi[1]; point[2] = bboxhi[2];
+    domain->restricted_to_general(point);
+    domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
+    point[0] = bboxhi[0]; point[1] = bboxhi[1]; point[2] = bboxhi[2];
+    domain->restricted_to_general(point);
+    domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
+  }
+  
   // ilo:ihi,jlo:jhi,klo:khi = loop bounds for lattice overlap of my subbox
   // overlap = any part of a unit cell (face,edge,pt) in common with my subbox
   // in lattice space, subbox is a tilted box
@@ -1233,6 +1294,8 @@ void CreateAtoms::add_lattice()
   if (ymin < 0.0) jlo--;
   if (zmin < 0.0) klo--;
 
+  printf("LOOP LATTICE bounds: %d %d: %d %d: %d %d\n",ilo,ihi,jlo,jhi,klo,khi);
+  
   // count lattice sites on each proc
 
   nlatt_overflow = 0;
@@ -1298,6 +1361,7 @@ void CreateAtoms::loop_lattice(int action)
 {
   int i, j, k, m;
 
+  int triclinic_general = domain->triclinic_general;
   const double *const *const basis = domain->lattice->basis;
 
   nlatt = 0;
@@ -1317,6 +1381,10 @@ void CreateAtoms::loop_lattice(int action)
 
           domain->lattice->lattice2box(x[0], x[1], x[2]);
 
+          // convert from general to restricted triclinic coords
+
+          if (triclinic_general) domain->general_to_restricted(x);
+          
           // if a region was specified, test if atom is in it
 
           if (style == REGION)
diff --git a/src/create_atoms.h b/src/create_atoms.h
index ae6f1b9d33..5850917112 100644
--- a/src/create_atoms.h
+++ b/src/create_atoms.h
@@ -69,6 +69,7 @@ class CreateAtoms : public Command {
   void add_mesh(const char *);
   int add_bisection(const double[3][3], tagint);
   int add_quasirandom(const double[3][3], tagint);
+  void add_lattice_triclinic_general();
   void add_lattice();
   void loop_lattice(int);
   void add_molecule(double *);
diff --git a/src/create_box.cpp b/src/create_box.cpp
index 74a8db8bb3..24dff6c01f 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -115,8 +115,10 @@ void CreateBox::command(int narg, char **arg)
     double chi = utils::numeric(FLERR, arg[iarg + 5], false, lmp);
     iarg += 6;
 
-    // use lattice2box() to generate avec, bvec, cvec and origin
-
+    // use lattice2box() to generate origin and ABC vectors
+    // origin = abc lo
+    // ABC vector = hi in one dim - orign
+    
     double avec[3],bvec[3],cvec[3],origin[3];
     double px,py,pz;
     
@@ -144,12 +146,7 @@ void CreateBox::command(int narg, char **arg)
     cvec[1] = py - origin[1];
     cvec[2] = pz - origin[2];
 
-    printf("ORIGIN %g %g %g\n",origin[0],origin[1],origin[2]);
-    printf("AVEC %g %g %g\n",avec[0],avec[1],avec[2]);
-    printf("BVEC %g %g %g\n",bvec[0],bvec[1],bvec[2]);
-    printf("CVEC %g %g %g\n",cvec[0],cvec[1],cvec[2]);
-
-    // setup general triclinic box in Domain
+    // setup general triclinic box within Domain
     
     domain->set_general_triclinic(avec,bvec,cvec,origin);
   }
diff --git a/src/domain.cpp b/src/domain.cpp
index 9629645aa6..d86ced496b 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -667,7 +667,7 @@ void Domain::set_general_triclinic(double *avec_caller, double *bvec_caller,
 }
 
 /* ----------------------------------------------------------------------
-   transform one atom's coords from general triclinic to restricted triclinic
+   transform atom coords from general triclinic to restricted triclinic
 ------------------------------------------------------------------------- */
 
 void Domain::general_to_restricted(double *x)
@@ -681,7 +681,7 @@ void Domain::general_to_restricted(double *x)
 }
 
 /* ----------------------------------------------------------------------
-   transform one atom's coords from restricted triclinic to general triclinic
+   transform atom coords from restricted triclinic to general triclinic
 ------------------------------------------------------------------------- */
 
 void Domain::restricted_to_general(double *x)
diff --git a/src/lattice.cpp b/src/lattice.cpp
index 539ec73531..2e7e740fb8 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -582,8 +582,9 @@ void Lattice::cross(double *x, double *y, double *z)
 }
 
 /* ----------------------------------------------------------------------
-   convert x,y,z from lattice coords to box coords (flag = 0) or vice versa
-   use new point to expand bounding box (min to max)
+   convert x,y,z from lattice coords to box coords (flag = 0)
+   or from box coords to lattice coords (flag = 1)
+   either way, use new point to expand bounding box (min to max)
 ------------------------------------------------------------------------- */
 
 void Lattice::bbox(int flag, double x, double y, double z,

From 7918f14499d86714aec7c5edb7a985795829044b Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Fri, 1 Sep 2023 14:45:00 -0600
Subject: [PATCH 005/149] remove unneeded method

---
 src/create_atoms.cpp | 10 ----------
 src/create_atoms.h   |  1 -
 2 files changed, 11 deletions(-)

diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index 9a34544627..ac29387ff3 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -1155,16 +1155,6 @@ void CreateAtoms::add_mesh(const char *filename)
   }
 }
 
-/* ----------------------------------------------------------------------
-   add many atoms to general triclinic box by looping over lattice
-------------------------------------------------------------------------- */
-
-void CreateAtoms::add_lattice_triclinic_general()
-{
-  
-  
-}
-
 /* ----------------------------------------------------------------------
    add many atoms by looping over lattice
 ------------------------------------------------------------------------- */
diff --git a/src/create_atoms.h b/src/create_atoms.h
index 5850917112..ae6f1b9d33 100644
--- a/src/create_atoms.h
+++ b/src/create_atoms.h
@@ -69,7 +69,6 @@ class CreateAtoms : public Command {
   void add_mesh(const char *);
   int add_bisection(const double[3][3], tagint);
   int add_quasirandom(const double[3][3], tagint);
-  void add_lattice_triclinic_general();
   void add_lattice();
   void loop_lattice(int);
   void add_molecule(double *);

From 40def67942ea62d62b487d3aeab5e5e5962c4513 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Fri, 1 Sep 2023 17:46:52 -0600
Subject: [PATCH 006/149] debugging

---
 src/domain.cpp      | 4 +---
 src/pair_lj_cut.cpp | 2 ++
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/domain.cpp b/src/domain.cpp
index d86ced496b..69ca63169c 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -638,13 +638,12 @@ void Domain::set_general_triclinic(double *avec_caller, double *bvec_caller,
   boxhi[1] = boxlo[1] + bprime[1];
   boxhi[2] = boxlo[2] + cprime[2];
 
-  xy = bprime[1];
+  xy = bprime[0];
   xz = cprime[0];
   yz = cprime[1];
   
   // debug
 
-  /*
   printf("Quat: %g %g %g %g\n",quat[0],quat[1],quat[2],quat[3]);
   double angle = 2.0*acos(quat[0]);
   printf("Theta: %g\n",angle);
@@ -663,7 +662,6 @@ void Domain::set_general_triclinic(double *avec_caller, double *bvec_caller,
   printf("Atom1: %g %g %g\n",newcoord[0],newcoord[1],newcoord[2]);
   MathExtra::matvec(rotate_g2r,coord2,newcoord);
   printf("Atom2: %g %g %g\n",newcoord[0],newcoord[1],newcoord[2]);
-  */
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp
index fae308c57f..0e4398f676 100644
--- a/src/pair_lj_cut.cpp
+++ b/src/pair_lj_cut.cpp
@@ -111,6 +111,8 @@ void PairLJCut::compute(int eflag, int vflag)
       jtype = type[j];
 
       if (rsq < cutsq[itype][jtype]) {
+        printf("AAA tags %d %d ij %d %d nlocal %d dist %g\n",
+               atom->tag[i],atom->tag[j],i,j,atom->nlocal,sqrt(rsq));
         r2inv = 1.0 / rsq;
         r6inv = r2inv * r2inv * r2inv;
         forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]);

From 8c3ab47fd6d458dc42a0404cd9b80b6c13f74d34 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Fri, 1 Sep 2023 22:58:10 -0600
Subject: [PATCH 007/149] more debugging for fcc example

---
 src/create_box.cpp |  2 ++
 src/domain.cpp     | 28 +++++++++++++++++++++++++---
 src/lattice.cpp    | 10 ++++++----
 3 files changed, 33 insertions(+), 7 deletions(-)

diff --git a/src/create_box.cpp b/src/create_box.cpp
index 24dff6c01f..99dd74d566 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -129,10 +129,12 @@ void CreateBox::command(int narg, char **arg)
     origin[2] = pz;
 
     px = ahi; py = blo; pz = clo;
+    printf("CB PXYZ %g %g %g\n",px,py,pz);
     domain->lattice->lattice2box(px,py,pz);
     avec[0] = px - origin[0];
     avec[1] = py - origin[1];
     avec[2] = pz - origin[2];
+    printf("CB AVEC %g %g %g\n",avec[0],avec[1],avec[2]);
 
     px = alo; py = bhi; pz = clo;
     domain->lattice->lattice2box(px,py,pz);
diff --git a/src/domain.cpp b/src/domain.cpp
index 69ca63169c..f1b0c5a20e 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -577,32 +577,46 @@ void Domain::set_general_triclinic(double *avec_caller, double *bvec_caller,
   MathExtra::norm3(rot1);
   double theta1 = acos(avec[0]/avec_len);
   MathExtra::axisangle_to_quat(rot1,theta1,quat1);
-
+  
   // rotmat1 = rotation matrix associated with quat1
 
   double rotmat1[3][3];
   MathExtra::quat_to_mat(quat1,rotmat1);
 
+  // DEBUG
+  double afinal[3];
+  MathExtra::matvec(rotmat1,avec,afinal);
+  printf("AFINAL %g %g %g\n",afinal[0],afinal[1],afinal[2]);
+
   // B1 = rotation of B by quat1 rotation matrix
 
   double bvec1[3];
-
   MathExtra::matvec(rotmat1,bvec,bvec1);
 
+  printf("BVEC1 %g %g %g\n",bvec1[0],bvec1[1],bvec1[2]);
+
   // quat2 = rotation to convert B1 into B' in xy plane
   // Byz1 = projection of B1 into yz plane
   // rot2 = unit vector to rotate B1 around = -x axis
   // theta2 = angle of rotation calculated from
-  //   Byz1 dot yunit = B1y = |Byz1} cos(theta2)
+  //   Byz1 dot yunit = B1y = |Byz1| cos(theta2)
 
   double byzvec1[3],quat2[4];
   MathExtra::copy3(bvec1,byzvec1);
   byzvec1[0] = 0.0;
   double byzvec1_len = MathExtra::len3(byzvec1);
   double rot2[3] = {-1.0, 0.0, 0.0};
+  if (byzvec1[2] < 0.0) rot2[0] = 1.0;
   double theta2 = acos(bvec1[1]/byzvec1_len);
   MathExtra::axisangle_to_quat(rot2,theta2,quat2);
 
+  // DEBUG
+  double rotmat2[3][3];
+  MathExtra::quat_to_mat(quat2,rotmat2);
+  double bfinal[3];
+  MathExtra::matvec(rotmat1,bvec1,bfinal);
+  printf("BFINAL %g %g %g\n",bfinal[0],bfinal[1],bfinal[2]);
+
   // quat = product of quat2 * quat1 = transformation via single quat
   // rotate_g2r = general to restricted transformation matrix
   // rotate_r2g = restricted to general transformation matrix
@@ -644,6 +658,14 @@ void Domain::set_general_triclinic(double *avec_caller, double *bvec_caller,
   
   // debug
 
+  printf("Cvec: %g %g %g\n",cvec[0],cvec[1],cvec[2]);
+  printf("ABcross: %g %g %g\n",abcross[0],abcross[1],abcross[2]);
+  printf("Dot: %g\n",dot);
+  printf("Avec: %g %g %g\n",avec[0],avec[1],avec[2]);
+  printf("Theta1: %g\n",theta1);
+  printf("Rotvec1: %g %g %g\n",rot1[0],rot1[1],rot1[2]);
+  printf("Theta2: %g\n",theta2);
+  printf("Rotvec2: %g %g %g\n",rot2[0],rot2[1],rot2[2]);
   printf("Quat: %g %g %g %g\n",quat[0],quat[1],quat[2],quat[3]);
   double angle = 2.0*acos(quat[0]);
   printf("Theta: %g\n",angle);
diff --git a/src/lattice.cpp b/src/lattice.cpp
index 2e7e740fb8..a5dc9714cf 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -186,6 +186,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(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) utils::missing_cmd_args(FLERR, "lattice a2", error);
       if (style != CUSTOM)
@@ -254,11 +255,12 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   // reset scale for LJ units (input scale is rho*)
   // scale = (Nbasis/(Vprimitive * rho*)) ^ (1/dim)
-
+  // use fabs() in case a1,a2,a3 are not right-handed for general triclinic
+  
   if (strcmp(update->unit_style,"lj") == 0) {
     double vec[3];
     cross(a2,a3,vec);
-    double volume = dot(a1,vec);
+    double volume = fabs(dot(a1,vec));
     scale = pow(nbasis/volume/scale,1.0/dimension);
   }
 
@@ -497,7 +499,7 @@ void Lattice::setup_transform()
 ------------------------------------------------------------------------- */
 
 void Lattice::lattice2box(double &x, double &y, double &z)
-{
+{ 
   double x1 = primitive[0][0]*x + primitive[0][1]*y + primitive[0][2]*z;
   double y1 = primitive[1][0]*x + primitive[1][1]*y + primitive[1][2]*z;
   double z1 = primitive[2][0]*x + primitive[2][1]*y + primitive[2][2]*z;
@@ -590,7 +592,7 @@ void Lattice::cross(double *x, double *y, double *z)
 void Lattice::bbox(int flag, double x, double y, double z,
                    double &xmin, double &ymin, double &zmin,
                    double &xmax, double &ymax, double &zmax)
-{
+{ 
   if (flag == 0) lattice2box(x,y,z);
   else box2lattice(x,y,z);
 

From 57f6526e53655f9027ddab0f34c2fc99b7cb8b58 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Sat, 2 Sep 2023 18:45:37 -0600
Subject: [PATCH 008/149] code cleanup

---
 src/create_box.cpp |  8 ++---
 src/domain.cpp     | 81 +++++++++++++++++-----------------------------
 src/domain.h       |  4 +--
 src/read_data.cpp  | 31 ++++++++++--------
 src/read_data.h    |  4 +--
 src/write_data.cpp | 10 +++---
 6 files changed, 59 insertions(+), 79 deletions(-)

diff --git a/src/create_box.cpp b/src/create_box.cpp
index 99dd74d566..e42c7c32f0 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -96,7 +96,7 @@ void CreateBox::command(int narg, char **arg)
 
   // setup general triclinic box (with no region)
   // read next box extent arguments to create ABC edge vectors + origin
-  // set_general_triclinic() converts
+  // setup_general_triclinic() converts
   //   ABC edge vectors + origin to restricted triclinic
 
   } else if (triclinic_general) {
@@ -117,7 +117,7 @@ void CreateBox::command(int narg, char **arg)
 
     // use lattice2box() to generate origin and ABC vectors
     // origin = abc lo
-    // ABC vector = hi in one dim - orign
+    // ABC vectors = hi in one dim - orign
     
     double avec[3],bvec[3],cvec[3],origin[3];
     double px,py,pz;
@@ -129,12 +129,10 @@ void CreateBox::command(int narg, char **arg)
     origin[2] = pz;
 
     px = ahi; py = blo; pz = clo;
-    printf("CB PXYZ %g %g %g\n",px,py,pz);
     domain->lattice->lattice2box(px,py,pz);
     avec[0] = px - origin[0];
     avec[1] = py - origin[1];
     avec[2] = pz - origin[2];
-    printf("CB AVEC %g %g %g\n",avec[0],avec[1],avec[2]);
 
     px = alo; py = bhi; pz = clo;
     domain->lattice->lattice2box(px,py,pz);
@@ -150,7 +148,7 @@ void CreateBox::command(int narg, char **arg)
 
     // setup general triclinic box within Domain
     
-    domain->set_general_triclinic(avec,bvec,cvec,origin);
+    domain->setup_general_triclinic(avec,bvec,cvec,origin);
   }
 
   // if molecular, zero out topology info
diff --git a/src/domain.cpp b/src/domain.cpp
index f1b0c5a20e..29e0e2cd89 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -527,8 +527,8 @@ void Domain::reset_box()
    create rotation matrices for general <--> restricted transformations
 ------------------------------------------------------------------------- */
 
-void Domain::set_general_triclinic(double *avec_caller, double *bvec_caller,
-                                   double *cvec_caller, double *origin_caller)
+void Domain::setup_general_triclinic(double *avec_caller, double *bvec_caller,
+                                     double *cvec_caller, double *origin_caller)
 {
   if (triclinic || triclinic_general)
     error->all(FLERR,"General triclinic box edge vectors are already set");
@@ -547,15 +547,15 @@ void Domain::set_general_triclinic(double *avec_caller, double *bvec_caller,
   cvec[1] = cvec_caller[1];
   cvec[2] = cvec_caller[2];
 
-  tri_origin[0] = origin_caller[0];
-  tri_origin[1] = origin_caller[1];
-  tri_origin[2] = origin_caller[2];
+  gtri_origin[0] = origin_caller[0];
+  gtri_origin[1] = origin_caller[1];
+  gtri_origin[2] = origin_caller[2];
 
   // error check on cvec for 2d systems
 
   if (dimension == 2 && (cvec[0] != 0.0 || cvec[1] != 0.0))
     error->all(FLERR,"General triclinic box edge vector C invalid for 2d system");
-  
+
   // error check for co-planar A,B,C
 
   double abcross[3];
@@ -563,8 +563,8 @@ void Domain::set_general_triclinic(double *avec_caller, double *bvec_caller,
   double dot = MathExtra::dot3(abcross,cvec);
   if (dot == 0.0)
     error->all(FLERR,"General triclinic box edge vectors are co-planar");
-    
-  // quat1 = convert A into A' along x-axis
+
+  // quat1 = convert A into A' along +x-axis
   // rot1 = unit vector to rotate A around
   // theta1 = angle of rotation calculated from
   //   A dot xunit = Ax = |A| cos(theta1)
@@ -583,45 +583,34 @@ void Domain::set_general_triclinic(double *avec_caller, double *bvec_caller,
   double rotmat1[3][3];
   MathExtra::quat_to_mat(quat1,rotmat1);
 
-  // DEBUG
-  double afinal[3];
-  MathExtra::matvec(rotmat1,avec,afinal);
-  printf("AFINAL %g %g %g\n",afinal[0],afinal[1],afinal[2]);
-
   // B1 = rotation of B by quat1 rotation matrix
 
   double bvec1[3];
   MathExtra::matvec(rotmat1,bvec,bvec1);
 
-  printf("BVEC1 %g %g %g\n",bvec1[0],bvec1[1],bvec1[2]);
-
   // quat2 = rotation to convert B1 into B' in xy plane
   // Byz1 = projection of B1 into yz plane
-  // rot2 = unit vector to rotate B1 around = -x axis
+  // +xaxis = unit vector to rotate B1 around
   // theta2 = angle of rotation calculated from
   //   Byz1 dot yunit = B1y = |Byz1| cos(theta2)
-
+  // theta2 via acos() is positive (0 to PI)
+  //   positive is valid if B1z < 0.0 else flip sign of theta2
+  
   double byzvec1[3],quat2[4];
   MathExtra::copy3(bvec1,byzvec1);
   byzvec1[0] = 0.0;
   double byzvec1_len = MathExtra::len3(byzvec1);
-  double rot2[3] = {-1.0, 0.0, 0.0};
-  if (byzvec1[2] < 0.0) rot2[0] = 1.0;
   double theta2 = acos(bvec1[1]/byzvec1_len);
-  MathExtra::axisangle_to_quat(rot2,theta2,quat2);
+  if (bvec1[2] > 0.0) theta2 = -theta2;
+  MathExtra::axisangle_to_quat(xaxis,theta2,quat2);
 
-  // DEBUG
-  double rotmat2[3][3];
-  MathExtra::quat_to_mat(quat2,rotmat2);
-  double bfinal[3];
-  MathExtra::matvec(rotmat1,bvec1,bfinal);
-  printf("BFINAL %g %g %g\n",bfinal[0],bfinal[1],bfinal[2]);
-
-  // quat = product of quat2 * quat1 = transformation via single quat
+  // quat = transformation via single quat = quat2 * quat1
   // rotate_g2r = general to restricted transformation matrix
+  // if dot < 0.0 (A x B not in C direction)
+  //   flip sign of z component of transform,
+  //   by flipping sign of 3rd row of rotate_g2r matrix
   // rotate_r2g = restricted to general transformation matrix
-  // if A x B not in direction of C, flip sign of z component of transform
-  //   done by flipping sign of 3rd row of rotate_g2r matrix
+  //   simply a transpose of rotate_g2r since orthonormal
 
   double quat[4];
   MathExtra::quatquat(quat2,quat1,quat);
@@ -644,9 +633,9 @@ void Domain::set_general_triclinic(double *avec_caller, double *bvec_caller,
 
   // set restricted triclinic boxlo, boxhi, and tilt factors
 
-  boxlo[0] = tri_origin[0];
-  boxlo[1] = tri_origin[1];
-  boxlo[2] = tri_origin[2];
+  boxlo[0] = gtri_origin[0];
+  boxlo[1] = gtri_origin[1];
+  boxlo[2] = gtri_origin[2];
 
   boxhi[0] = boxlo[0] + aprime[0];
   boxhi[1] = boxlo[1] + bprime[1];
@@ -658,14 +647,10 @@ void Domain::set_general_triclinic(double *avec_caller, double *bvec_caller,
   
   // debug
 
-  printf("Cvec: %g %g %g\n",cvec[0],cvec[1],cvec[2]);
-  printf("ABcross: %g %g %g\n",abcross[0],abcross[1],abcross[2]);
-  printf("Dot: %g\n",dot);
-  printf("Avec: %g %g %g\n",avec[0],avec[1],avec[2]);
   printf("Theta1: %g\n",theta1);
   printf("Rotvec1: %g %g %g\n",rot1[0],rot1[1],rot1[2]);
   printf("Theta2: %g\n",theta2);
-  printf("Rotvec2: %g %g %g\n",rot2[0],rot2[1],rot2[2]);
+  printf("Rotvec2: %g %g %g\n",xaxis[0],xaxis[1],xaxis[2]);
   printf("Quat: %g %g %g %g\n",quat[0],quat[1],quat[2],quat[3]);
   double angle = 2.0*acos(quat[0]);
   printf("Theta: %g\n",angle);
@@ -676,14 +661,6 @@ void Domain::set_general_triclinic(double *avec_caller, double *bvec_caller,
   printf("Length A: %g %g\n",MathExtra::len3(avec),MathExtra::len3(aprime));
   printf("Length B: %g %g\n",MathExtra::len3(bvec),MathExtra::len3(bprime));
   printf("Length C: %g %g\n",MathExtra::len3(cvec),MathExtra::len3(cprime));
-
-  double coord1[3] = {0.5,0.0,0.0};
-  double coord2[3] = {0.5,0.0,0.3};
-  double newcoord[3];
-  MathExtra::matvec(rotate_g2r,coord1,newcoord);
-  printf("Atom1: %g %g %g\n",newcoord[0],newcoord[1],newcoord[2]);
-  MathExtra::matvec(rotate_g2r,coord2,newcoord);
-  printf("Atom2: %g %g %g\n",newcoord[0],newcoord[1],newcoord[2]);
 }
 
 /* ----------------------------------------------------------------------
@@ -695,9 +672,9 @@ void Domain::general_to_restricted(double *x)
   double xnew[3];
   
   MathExtra::matvec(rotate_g2r,x,xnew);
-  x[0] = xnew[0] + tri_origin[0];
-  x[1] = xnew[1] + tri_origin[1];
-  x[2] = xnew[2] + tri_origin[2];
+  x[0] = xnew[0] + gtri_origin[0];
+  x[1] = xnew[1] + gtri_origin[1];
+  x[2] = xnew[2] + gtri_origin[2];
 }
 
 /* ----------------------------------------------------------------------
@@ -708,9 +685,9 @@ void Domain::restricted_to_general(double *x)
 {
   double xshift[3],xnew[3];
   
-  xshift[0] = x[0] - tri_origin[0];
-  xshift[1] = x[1] - tri_origin[1];
-  xshift[2] = x[2] - tri_origin[2];
+  xshift[0] = x[0] - gtri_origin[0];
+  xshift[1] = x[1] - gtri_origin[1];
+  xshift[2] = x[2] - gtri_origin[2];
   MathExtra::matvec(rotate_r2g,xshift,xnew);
   x[0] = xnew[0];
   x[1] = xnew[1];
diff --git a/src/domain.h b/src/domain.h
index e77af5d968..d09f4cf70d 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -91,7 +91,7 @@ class Domain : protected Pointers {
   // general triclinic box
 
   double avec[3], bvec[3], cvec[3];  // ABC edge vectors of general triclinic box
-  double tri_origin[3];              // origin of general triclinic box
+  double gtri_origin[3];             // origin of general triclinic box
   double rotate_g2r[3][3];           // rotation matrix from general --> restricted tri
   double rotate_r2g[3][3];           // rotation matrix from restricted --> general tri
 
@@ -141,7 +141,7 @@ class Domain : protected Pointers {
   void image_flip(int, int, int);
   int ownatom(int, double *, imageint *, int);
 
-  void set_general_triclinic(double *, double *, double *, double *);
+  void setup_general_triclinic(double *, double *, double *, double *);
   void general_to_restricted(double *);
   void restricted_to_general(double *);
   
diff --git a/src/read_data.cpp b/src/read_data.cpp
index bd998ed3f5..75d1c23b75 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -480,7 +480,7 @@ void ReadData::command(int narg, char **arg)
   ellipsoidflag = lineflag = triflag = bodyflag = 0;
 
   xloxhi_flag = yloyhi_flag = zlozhi_flag = tilt_flag = 0;
-  avec_flag = bvec_flag = cvec_flag = 0;
+  avec_flag = bvec_flag = cvec_flag = gtri_origin_flag = 0;
 
   // values in this data file
 
@@ -495,7 +495,7 @@ void ReadData::command(int narg, char **arg)
   bvec[0] = bvec[1] = bvec[2] = 0.0;
   cvec[0] = cvec[1] = cvec[2] = 0.0;
   avec[0] = bvec[1] = cvec[2] = 1.0;
-  tri_origin[0] = tri_origin[1] = tri_origin[2] = 0.0;
+  gtri_origin[0] = gtri_origin[1] = gtri_origin[2] = 0.0;
   
   keyword[0] = '\0';
 
@@ -518,7 +518,7 @@ void ReadData::command(int narg, char **arg)
 
     // check if simulation box specified consistently
 
-    if (!avec_flag && !bvec_flag && !cvec_flag) {
+    if (!avec_flag && !bvec_flag && !cvec_flag && !gtri_origin_flag) {
       triclinic = triclinic_general = 0;
       if (tilt_flag) triclinic = 1;
     } else {
@@ -579,11 +579,11 @@ void ReadData::command(int narg, char **arg)
         }
 
       // general triclinic box
-      // set_general_triclinic() converts
-      //   ABC edge vectors + origin to restricted triclinic
+      // setup_general_triclinic() converts
+      //   ABC edge vectors + gtri_origin to restricted triclinic
         
       } else if (triclinic_general) {
-        domain->set_general_triclinic(avec,bvec,cvec,tri_origin);
+        domain->setup_general_triclinic(avec,bvec,cvec,gtri_origin);
       }
     }
 
@@ -609,8 +609,8 @@ void ReadData::command(int narg, char **arg)
           errflag = 1;
         if (cvec[0] != domain->cvec[0] || cvec[1] != domain->cvec[1] || cvec[2] != domain->cvec[2])
           errflag = 1;
-        if (tri_origin[0] != domain->tri_origin[0] || tri_origin[1] != domain->tri_origin[1] ||
-            tri_origin[2] != domain->tri_origin[2])
+        if (gtri_origin[0] != domain->gtri_origin[0] || gtri_origin[1] != domain->gtri_origin[1] ||
+            gtri_origin[2] != domain->gtri_origin[2])
           errflag = 1;
         if (errflag)
           error->all(FLERR,"Read_data subsequent file ABC vectors must be same as first file");
@@ -1414,26 +1414,29 @@ void ReadData::header(int firstpass)
       xz = utils::numeric(FLERR, words[1], false, lmp);
       yz = utils::numeric(FLERR, words[2], false, lmp);
       
-    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\avec\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\avec\\s")) {
       avec_flag = 1;
       avec[0] = utils::numeric(FLERR, words[0], false, lmp);
       avec[1] = utils::numeric(FLERR, words[1], false, lmp);
       avec[2] = utils::numeric(FLERR, words[2], false, lmp);
-      tri_origin[0] = utils::numeric(FLERR, words[3], false, lmp);
 
-    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\bvec\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\bvec\\s")) {
       bvec_flag = 1;
       bvec[0] = utils::numeric(FLERR, words[0], false, lmp);
       bvec[1] = utils::numeric(FLERR, words[1], false, lmp);
       bvec[2] = utils::numeric(FLERR, words[2], false, lmp);
-      tri_origin[1] = utils::numeric(FLERR, words[3], false, lmp);
 
-    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\cvec\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\cvec\\s")) {
       cvec_flag = 1;
       cvec[0] = utils::numeric(FLERR, words[0], false, lmp);
       cvec[1] = utils::numeric(FLERR, words[1], false, lmp);
       cvec[2] = utils::numeric(FLERR, words[2], false, lmp);
-      tri_origin[2] = utils::numeric(FLERR, words[3], false, lmp);
+
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\gtri\\s+origin\\s")) {
+      gtri_origin_flag = 1;
+      gtri_origin[0] = utils::numeric(FLERR, words[0], false, lmp);
+      gtri_origin[1] = utils::numeric(FLERR, words[1], false, lmp);
+      gtri_origin[2] = utils::numeric(FLERR, words[2], false, lmp);
 
     } else
       break;
diff --git a/src/read_data.h b/src/read_data.h
index 6439fbd096..e3c269e685 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -63,10 +63,10 @@ class ReadData : public Command {
 
   double boxlo[3], boxhi[3];
   double xy, xz, yz;
-  double avec[3], bvec[3], cvec[3], tri_origin[3];
+  double avec[3], bvec[3], cvec[3], gtri_origin[3];
   int triclinic, triclinic_general;
   int xloxhi_flag, yloyhi_flag, zlozhi_flag, tilt_flag;
-  int avec_flag, bvec_flag, cvec_flag;
+  int avec_flag, bvec_flag, cvec_flag, gtri_origin_flag;
   
   // optional args
 
diff --git a/src/write_data.cpp b/src/write_data.cpp
index 03e09cf462..ad0c508d15 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -331,10 +331,12 @@ void WriteData::header()
       fmt::print(fp,"{} {} {} xy xz yz\n",domain->xy,domain->xz,domain->yz);
     
   } else if (triclinic_general) {
-    fmt::print(fp,"\n{} {} {} {} avec\n{} {} {} {} bvec\n{} {} {} {} cvec\n",
-               domain->avec[0],domain->avec[1],domain->avec[2],domain->tri_origin[0],
-               domain->bvec[0],domain->bvec[1],domain->bvec[2],domain->tri_origin[1],
-               domain->cvec[0],domain->cvec[1],domain->cvec[2],domain->tri_origin[2]);
+    fmt::print(fp,"\n{} {} {} avec\n{} {} {} bvec\n{} {} {} cvec\n",
+               domain->avec[0],domain->avec[1],domain->avec[2],
+               domain->bvec[0],domain->bvec[1],domain->bvec[2],
+               domain->cvec[0],domain->cvec[1],domain->cvec[2]);
+    fmt::print(fp,"{} {} {} gtri origin\n",
+               domain->gtri_origin[0],domain->gtri_origin[1],domain->gtri_origin[2]);
   }
 }
 

From 78fbdad59e4039d113cc04b95580b6271b062923 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Sat, 2 Sep 2023 18:46:58 -0600
Subject: [PATCH 009/149] code cleanup

---
 src/create_box.cpp | 2 +-
 src/lattice.cpp    | 6 +++---
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/create_box.cpp b/src/create_box.cpp
index e42c7c32f0..c534bf63f8 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -117,7 +117,7 @@ void CreateBox::command(int narg, char **arg)
 
     // use lattice2box() to generate origin and ABC vectors
     // origin = abc lo
-    // ABC vectors = hi in one dim - orign
+    // ABC vectors = hi in one dim - origin
     
     double avec[3],bvec[3],cvec[3],origin[3];
     double px,py,pz;
diff --git a/src/lattice.cpp b/src/lattice.cpp
index a5dc9714cf..6d7450fd2b 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -239,11 +239,11 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     if (origin[2] != 0.0)
       error->all(FLERR,
                  "Lattice settings are not compatible with 2d simulation");
-    if (orientx[2] != 0 || orienty[2] != 0 ||
-        orientz[0] != 0 || orientz[1] != 0)
+    if (a1[2] != 0.0 || a2[2] != 0.0 || a3[0] != 0.0 || a3[1] != 0.0)
       error->all(FLERR,
                  "Lattice settings are not compatible with 2d simulation");
-    if (a1[2] != 0.0 || a2[2] != 0.0 || a3[0] != 0.0 || a3[1] != 0.0)
+    if (orientx[2] != 0 || orienty[2] != 0 ||
+        orientz[0] != 0 || orientz[1] != 0)
       error->all(FLERR,
                  "Lattice settings are not compatible with 2d simulation");
   }

From fb890fcdfebe7bf16e2f91d91d8bc5aa51540e00 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 4 Sep 2023 17:09:21 +0000
Subject: [PATCH 010/149] Bump actions/checkout from 3 to 4

Bumps [actions/checkout](https://github.com/actions/checkout) from 3 to 4.
- [Release notes](https://github.com/actions/checkout/releases)
- [Changelog](https://github.com/actions/checkout/blob/main/CHANGELOG.md)
- [Commits](https://github.com/actions/checkout/compare/v3...v4)

---
updated-dependencies:
- dependency-name: actions/checkout
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 .github/workflows/codeql-analysis.yml | 2 +-
 .github/workflows/compile-msvc.yml    | 2 +-
 .github/workflows/coverity.yml        | 2 +-
 .github/workflows/unittest-macos.yml  | 2 +-
 4 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/.github/workflows/codeql-analysis.yml b/.github/workflows/codeql-analysis.yml
index c33628ac04..58b001be24 100644
--- a/.github/workflows/codeql-analysis.yml
+++ b/.github/workflows/codeql-analysis.yml
@@ -25,7 +25,7 @@ jobs:
 
     steps:
     - name: Checkout repository
-      uses: actions/checkout@v3
+      uses: actions/checkout@v4
       with:
         fetch-depth: 2
 
diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml
index 5ae0654ee0..5c6ceeefb4 100644
--- a/.github/workflows/compile-msvc.yml
+++ b/.github/workflows/compile-msvc.yml
@@ -19,7 +19,7 @@ jobs:
 
     steps:
     - name: Checkout repository
-      uses: actions/checkout@v3
+      uses: actions/checkout@v4
       with:
         fetch-depth: 2
 
diff --git a/.github/workflows/coverity.yml b/.github/workflows/coverity.yml
index 7bda3a071f..b1c23e1f6a 100644
--- a/.github/workflows/coverity.yml
+++ b/.github/workflows/coverity.yml
@@ -16,7 +16,7 @@ jobs:
 
     steps:
     - name: Checkout repository
-      uses: actions/checkout@v3
+      uses: actions/checkout@v4
       with:
         fetch-depth: 2
 
diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml
index ea979ca94f..6970faceaa 100644
--- a/.github/workflows/unittest-macos.yml
+++ b/.github/workflows/unittest-macos.yml
@@ -21,7 +21,7 @@ jobs:
 
     steps:
     - name: Checkout repository
-      uses: actions/checkout@v3
+      uses: actions/checkout@v4
       with:
         fetch-depth: 2
 

From 1ed8dd69063abf9348aa64620e01b1394644c09e Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Mon, 4 Sep 2023 15:26:55 -0600
Subject: [PATCH 011/149] add general triclinic options to dump custom

---
 src/atom.cpp          |   2 +-
 src/create_atoms.cpp  |  18 +--
 src/create_box.cpp    |   6 +-
 src/domain.cpp        | 107 ++++++++++++---
 src/domain.h          |  15 +-
 src/dump_custom.cpp   | 310 ++++++++++++++++++++++++++++++++++++++++--
 src/dump_custom.h     |  25 +++-
 src/lmprestart.h      |   1 +
 src/pair_lj_cut.cpp   |   2 -
 src/read_data.cpp     |  28 ++--
 src/read_data.h       |   5 +-
 src/read_restart.cpp  |   7 +
 src/write_data.cpp    |   6 +-
 src/write_restart.cpp |   6 +
 14 files changed, 461 insertions(+), 77 deletions(-)

diff --git a/src/atom.cpp b/src/atom.cpp
index 0249547253..2c2ebd911f 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -1181,7 +1181,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
 
       // convert atom coords from general triclinic to restricted triclinic
       
-      if (triclinic_general) domain->general_to_restricted(xdata);
+      if (triclinic_general) domain->general_to_restricted_coords(xdata);
 
       // apply shift if requested by read_data command
       
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index ac29387ff3..f7347f9ad1 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -1236,31 +1236,31 @@ void CreateAtoms::add_lattice()
     double point[3];
 
     point[0] = bboxlo[0]; point[1] = bboxlo[1]; point[2] = bboxlo[2];
-    domain->restricted_to_general(point);
+    domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
     point[0] = bboxhi[0]; point[1] = bboxlo[1]; point[2] = bboxlo[2];
-    domain->restricted_to_general(point);
+    domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
 
     point[0] = bboxlo[0]; point[1] = bboxhi[1]; point[2] = bboxlo[2];
-    domain->restricted_to_general(point);
+    domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
     point[0] = bboxhi[0]; point[1] = bboxhi[1]; point[2] = bboxlo[2];
-    domain->restricted_to_general(point);
+    domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
 
     point[0] = bboxlo[0]; point[1] = bboxlo[1]; point[2] = bboxhi[2];
-    domain->restricted_to_general(point);
+    domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
     point[0] = bboxhi[0]; point[1] = bboxlo[1]; point[2] = bboxhi[2];
-    domain->restricted_to_general(point);
+    domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
 
     point[0] = bboxlo[0]; point[1] = bboxhi[1]; point[2] = bboxhi[2];
-    domain->restricted_to_general(point);
+    domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
     point[0] = bboxhi[0]; point[1] = bboxhi[1]; point[2] = bboxhi[2];
-    domain->restricted_to_general(point);
+    domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
   }
   
@@ -1373,7 +1373,7 @@ void CreateAtoms::loop_lattice(int action)
 
           // convert from general to restricted triclinic coords
 
-          if (triclinic_general) domain->general_to_restricted(x);
+          if (triclinic_general) domain->general_to_restricted_coords(x);
           
           // if a region was specified, test if atom is in it
 
diff --git a/src/create_box.cpp b/src/create_box.cpp
index c534bf63f8..6a04744826 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -96,7 +96,7 @@ void CreateBox::command(int narg, char **arg)
 
   // setup general triclinic box (with no region)
   // read next box extent arguments to create ABC edge vectors + origin
-  // setup_general_triclinic() converts
+  // define_general_triclinic() converts
   //   ABC edge vectors + origin to restricted triclinic
 
   } else if (triclinic_general) {
@@ -146,9 +146,9 @@ void CreateBox::command(int narg, char **arg)
     cvec[1] = py - origin[1];
     cvec[2] = pz - origin[2];
 
-    // setup general triclinic box within Domain
+    // define general triclinic box within Domain
     
-    domain->setup_general_triclinic(avec,bvec,cvec,origin);
+    domain->define_general_triclinic(avec,bvec,cvec,origin);
   }
 
   // if molecular, zero out topology info
diff --git a/src/domain.cpp b/src/domain.cpp
index 29e0e2cd89..810814a80f 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -290,6 +290,29 @@ void Domain::set_global_box()
     boxhi_bound[1] = MAX(boxhi[1],boxhi[1]+yz);
     boxhi_bound[2] = boxhi[2];
   }
+
+  // update general triclinic box if defined
+  // reset ABC edge vectors from restricted triclinic box
+  // boxlo = lower left corner of general triclinic box
+  
+  if (triclinic_general) {
+    double aprime[3],bprime[3],cprime[3];
+
+    aprime[0] = boxhi[0] - boxlo[0];
+    aprime[1] = aprime[2] = 0.0;
+    bprime[0] = xy;
+    bprime[1] = boxhi[1] - boxlo[1];
+    bprime[2] = 0.0;
+    cprime[0] = xz;
+    cprime[1] = yz;
+    cprime[2] = boxhi[2] - boxlo[2];
+
+    // transform restricted A'B'C' to general triclinic A,B,C
+    
+    MathExtra::matvec(rotate_r2g,aprime,avec);
+    MathExtra::matvec(rotate_r2g,bprime,bvec);
+    MathExtra::matvec(rotate_r2g,cprime,cvec);
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -527,8 +550,8 @@ void Domain::reset_box()
    create rotation matrices for general <--> restricted transformations
 ------------------------------------------------------------------------- */
 
-void Domain::setup_general_triclinic(double *avec_caller, double *bvec_caller,
-                                     double *cvec_caller, double *origin_caller)
+void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
+                                      double *cvec_caller, double *origin_caller)
 {
   if (triclinic || triclinic_general)
     error->all(FLERR,"General triclinic box edge vectors are already set");
@@ -547,9 +570,9 @@ void Domain::setup_general_triclinic(double *avec_caller, double *bvec_caller,
   cvec[1] = cvec_caller[1];
   cvec[2] = cvec_caller[2];
 
-  gtri_origin[0] = origin_caller[0];
-  gtri_origin[1] = origin_caller[1];
-  gtri_origin[2] = origin_caller[2];
+  boxlo[0] = origin_caller[0];
+  boxlo[1] = origin_caller[1];
+  boxlo[2] = origin_caller[2];
 
   // error check on cvec for 2d systems
 
@@ -623,9 +646,9 @@ void Domain::setup_general_triclinic(double *avec_caller, double *bvec_caller,
   }
   
   MathExtra::transpose3(rotate_g2r,rotate_r2g);
-  
-  // A',B',C' = transformation of A,B,C to restricted triclinic
-  
+
+  // transform general ABC to restricted triclinic A'B'C'
+
   double aprime[3],bprime[3],cprime[3];
   MathExtra::matvec(rotate_g2r,avec,aprime);
   MathExtra::matvec(rotate_g2r,bvec,bprime);
@@ -633,10 +656,6 @@ void Domain::setup_general_triclinic(double *avec_caller, double *bvec_caller,
 
   // set restricted triclinic boxlo, boxhi, and tilt factors
 
-  boxlo[0] = gtri_origin[0];
-  boxlo[1] = gtri_origin[1];
-  boxlo[2] = gtri_origin[2];
-
   boxhi[0] = boxlo[0] + aprime[0];
   boxhi[1] = boxlo[1] + bprime[1];
   boxhi[2] = boxlo[2] + cprime[2];
@@ -667,28 +686,72 @@ void Domain::setup_general_triclinic(double *avec_caller, double *bvec_caller,
    transform atom coords from general triclinic to restricted triclinic
 ------------------------------------------------------------------------- */
 
-void Domain::general_to_restricted(double *x)
+void Domain::general_to_restricted_coords(double *x)
 {
-  double xnew[3];
+  double xshift[3],xnew[3];
   
-  MathExtra::matvec(rotate_g2r,x,xnew);
-  x[0] = xnew[0] + gtri_origin[0];
-  x[1] = xnew[1] + gtri_origin[1];
-  x[2] = xnew[2] + gtri_origin[2];
+  xshift[0] = x[0] - boxlo[0];
+  xshift[1] = x[1] - boxlo[1];
+  xshift[2] = x[2] - boxlo[2];
+  MathExtra::matvec(rotate_g2r,xshift,xnew);
+  x[0] = xnew[0] + boxlo[0];
+  x[1] = xnew[1] + boxlo[1];
+  x[2] = xnew[2] + boxlo[2];
 }
 
 /* ----------------------------------------------------------------------
    transform atom coords from restricted triclinic to general triclinic
 ------------------------------------------------------------------------- */
 
-void Domain::restricted_to_general(double *x)
+void Domain::restricted_to_general_coords(double *x)
 {
   double xshift[3],xnew[3];
   
-  xshift[0] = x[0] - gtri_origin[0];
-  xshift[1] = x[1] - gtri_origin[1];
-  xshift[2] = x[2] - gtri_origin[2];
+  xshift[0] = x[0] - boxlo[0];
+  xshift[1] = x[1] - boxlo[1];
+  xshift[2] = x[2] - boxlo[2];
   MathExtra::matvec(rotate_r2g,xshift,xnew);
+  x[0] = xnew[0] + boxlo[0];
+  x[1] = xnew[1] + boxlo[1];
+  x[2] = xnew[2] + boxlo[2];
+}
+
+void Domain::restricted_to_general_coords(double *x, double *xnew)
+{
+  double xshift[3];
+  
+  xshift[0] = x[0] - boxlo[0];
+  xshift[1] = x[1] - boxlo[1];
+  xshift[2] = x[2] - boxlo[2];
+  MathExtra::matvec(rotate_r2g,xshift,xnew);
+  xnew[0] += boxlo[0];
+  xnew[1] += boxlo[1];
+  xnew[2] += boxlo[2];
+}
+
+/* ----------------------------------------------------------------------
+   transform atom vector from general triclinic to restricted triclinic
+------------------------------------------------------------------------- */
+
+void Domain::general_to_restricted_vector(double *x)
+{
+  double xnew[3];
+  
+  MathExtra::matvec(rotate_g2r,x,xnew);
+  x[0] = xnew[0];
+  x[1] = xnew[1];
+  x[2] = xnew[2];
+}
+
+/* ----------------------------------------------------------------------
+   transform atom vector from restricted triclinic to general triclinic
+------------------------------------------------------------------------- */
+
+void Domain::restricted_to_general_vector(double *x)
+{
+  double xnew[3];
+  
+  MathExtra::matvec(rotate_r2g,x,xnew);
   x[0] = xnew[0];
   x[1] = xnew[1];
   x[2] = xnew[2];
diff --git a/src/domain.h b/src/domain.h
index d09f4cf70d..7b306a9426 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -89,9 +89,9 @@ class Domain : protected Pointers {
   double h_rate[6], h_ratelo[3];    // rate of box size/shape change
 
   // general triclinic box
-
+  // boxlo = lower left corner
+  
   double avec[3], bvec[3], cvec[3];  // ABC edge vectors of general triclinic box
-  double gtri_origin[3];             // origin of general triclinic box
   double rotate_g2r[3][3];           // rotation matrix from general --> restricted tri
   double rotate_r2g[3][3];           // rotation matrix from restricted --> general tri
 
@@ -141,10 +141,13 @@ class Domain : protected Pointers {
   void image_flip(int, int, int);
   int ownatom(int, double *, imageint *, int);
 
-  void setup_general_triclinic(double *, double *, double *, double *);
-  void general_to_restricted(double *);
-  void restricted_to_general(double *);
-  
+  void define_general_triclinic(double *, double *, double *, double *);
+  void general_to_restricted_coords(double *); 
+  void restricted_to_general_coords(double *);
+  void restricted_to_general_coords(double *, double *);
+  void general_to_restricted_vector(double *); 
+  void restricted_to_general_vector(double *);
+ 
   void set_lattice(int, char **);
   void add_region(int, char **);
   void delete_region(Region *);
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 1e60295bbe..d96800554d 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -34,7 +34,7 @@
 using namespace LAMMPS_NS;
 
 // customize by adding keyword
-// also customize compute_atom_property.cpp
+// also customize compute_property_atom.cpp
 
 enum{ID,MOL,PROC,PROCP1,TYPE,ELEMENT,MASS,
      X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI,
@@ -88,6 +88,7 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
   buffer_allow = 1;
   buffer_flag = 1;
 
+  triclinic_general = 0;
   nthresh = 0;
   nthreshlast = 0;
 
@@ -294,10 +295,14 @@ void DumpCustom::init_style()
 
   if (binary && domain->triclinic == 0)
     header_choice = &DumpCustom::header_binary;
+  else if (binary && triclinic_general == 1)
+    header_choice = &DumpCustom::header_binary_triclinic_general;
   else if (binary && domain->triclinic == 1)
     header_choice = &DumpCustom::header_binary_triclinic;
   else if (!binary && domain->triclinic == 0)
     header_choice = &DumpCustom::header_item;
+  else if (!binary && triclinic_general == 1)
+    header_choice = &DumpCustom::header_item_triclinic_general;
   else if (!binary && domain->triclinic == 1)
     header_choice = &DumpCustom::header_item_triclinic;
 
@@ -489,6 +494,31 @@ void DumpCustom::header_binary_triclinic(bigint ndump)
 
 /* ---------------------------------------------------------------------- */
 
+void DumpCustom::header_binary_triclinic_general(bigint ndump)
+{
+  header_format_binary();
+
+  fwrite(&update->ntimestep,sizeof(bigint),1,fp);
+  fwrite(&ndump,sizeof(bigint),1,fp);
+  fwrite(&domain->triclinic,sizeof(int),1,fp);
+  fwrite(&domain->triclinic_general,sizeof(int),1,fp);
+  fwrite(&domain->boundary[0][0],6*sizeof(int),1,fp);
+  fwrite(domain->avec,3*sizeof(double),1,fp);
+  fwrite(domain->bvec,3*sizeof(double),1,fp);
+  fwrite(domain->cvec,3*sizeof(double),1,fp);
+  fwrite(domain->boxlo,3*sizeof(double),1,fp);
+  fwrite(&nfield,sizeof(int),1,fp);
+
+  header_unit_style_binary();
+  header_time_binary();
+  header_columns_binary();
+
+  if (multiproc) fwrite(&nclusterprocs,sizeof(int),1,fp);
+  else fwrite(&nprocs,sizeof(int),1,fp);
+}
+
+/* ---------------------------------------------------------------------- */
+
 void DumpCustom::header_item(bigint ndump)
 {
   if (unit_flag && !unit_count) {
@@ -535,6 +565,32 @@ void DumpCustom::header_item_triclinic(bigint ndump)
 
 /* ---------------------------------------------------------------------- */
 
+void DumpCustom::header_item_triclinic_general(bigint ndump)
+{
+  if (unit_flag && !unit_count) {
+    ++unit_count;
+    fmt::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
+  }
+  if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
+
+  fmt::print(fp,"ITEM: TIMESTEP\n{}\n"
+             "ITEM: NUMBER OF ATOMS\n{}\n",
+             update->ntimestep, ndump);
+
+  fmt::print(fp,"ITEM: BOX BOUNDS abc origin {}\n"
+             "{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n"
+             "{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n"
+             "{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n",
+             boundstr,
+             domain->avec[0],domain->avec[1],domain->avec[2],domain->boxlo[0],
+             domain->bvec[0],domain->bvec[1],domain->bvec[2],domain->boxlo[1],
+             domain->cvec[0],domain->cvec[1],domain->cvec[2],domain->boxlo[2]);
+
+  fmt::print(fp,"ITEM: ATOMS {}\n",columns);
+}
+
+/* ---------------------------------------------------------------------- */
+
 int DumpCustom::count()
 {
   int i;
@@ -1286,13 +1342,16 @@ int DumpCustom::parse_fields(int narg, char **arg)
       vtype[iarg] = Dump::DOUBLE;
 
     } else if (strcmp(arg[iarg],"x") == 0) {
-      pack_choice[iarg] = &DumpCustom::pack_x;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_x_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_x;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"y") == 0) {
-      pack_choice[iarg] = &DumpCustom::pack_y;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_y_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_y;
       vtype[iarg] = Dump::DOUBLE;
-    } else if (strcmp(arg[iarg],"z") == 0) {
-      pack_choice[iarg] = &DumpCustom::pack_z;
+    } else if (strcmp(arg[iarg],"z") == 0) { 
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_z_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_z;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"xs") == 0) {
       if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xs_triclinic;
@@ -1307,15 +1366,18 @@ int DumpCustom::parse_fields(int narg, char **arg)
       else pack_choice[iarg] = &DumpCustom::pack_zs;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"xu") == 0) {
-      if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xu_triclinic;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_xu_triclinic_general;
+      else if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xu_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_xu;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"yu") == 0) {
-      if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_yu_triclinic;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_yu_triclinic_general;
+      else if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_yu_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_yu;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"zu") == 0) {
-      if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zu_triclinic;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_zu_triclinic_general;
+      else if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zu_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_zu;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"xsu") == 0) {
@@ -1341,22 +1403,28 @@ int DumpCustom::parse_fields(int narg, char **arg)
       vtype[iarg] = Dump::INT;
 
     } else if (strcmp(arg[iarg],"vx") == 0) {
-      pack_choice[iarg] = &DumpCustom::pack_vx;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_vx_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_vx;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"vy") == 0) {
-      pack_choice[iarg] = &DumpCustom::pack_vy;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_vy_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_vy;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"vz") == 0) {
-      pack_choice[iarg] = &DumpCustom::pack_vz;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_vz_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_vz;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"fx") == 0) {
-      pack_choice[iarg] = &DumpCustom::pack_fx;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_fx_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_fx;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"fy") == 0) {
-      pack_choice[iarg] = &DumpCustom::pack_fy;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_fy_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_fy;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"fz") == 0) {
-      pack_choice[iarg] = &DumpCustom::pack_fz;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_fz_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_fz;
       vtype[iarg] = Dump::DOUBLE;
 
     } else if (strcmp(arg[iarg],"q") == 0) {
@@ -1395,6 +1463,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
       pack_choice[iarg] = &DumpCustom::pack_diameter;
       vtype[iarg] = Dump::DOUBLE;
+      
     } else if (strcmp(arg[iarg],"heatflow") == 0) {
       if (!atom->heatflow_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
@@ -1405,6 +1474,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
       pack_choice[iarg] = &DumpCustom::pack_temperature;
       vtype[iarg] = Dump::DOUBLE;
+      
     } else if (strcmp(arg[iarg],"omegax") == 0) {
       if (!atom->omega_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
@@ -1702,6 +1772,14 @@ int DumpCustom::modify_param(int narg, char **arg)
     return 2;
   }
 
+  if (strcmp(arg[0],"triclinic/general") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
+    triclinic_general = utils::logical(FLERR,arg[1],false,lmp);
+    if (triclinic_general && !domain->triclinic_general)
+      error->all(FLERR,"Dump_modify triclinic/general invalid b/c simulation box is not");
+    return 2;
+  }
+
   if (strcmp(arg[0],"format") == 0) {
     if (narg < 2) utils::missing_cmd_args(FLERR, "dump_modify format", error);
 
@@ -2283,6 +2361,48 @@ void DumpCustom::pack_z(int n)
 
 /* ---------------------------------------------------------------------- */
 
+void DumpCustom::pack_x_triclinic_general(int n)
+{
+  double **x = atom->x;
+  double xtri[3];
+  
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_coords(x[clist[i]],xtri);
+    buf[n] = xtri[0];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_y_triclinic_general(int n)
+{
+  double **x = atom->x;
+  double xtri[3];
+
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_coords(x[clist[i]],xtri);
+    buf[n] = xtri[1];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_z_triclinic_general(int n)
+{
+  double **x = atom->x;
+  double xtri[3];
+
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_coords(x[clist[i]],xtri);
+    buf[n] = xtri[2];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
 void DumpCustom::pack_xs(int n)
 {
   double **x = atom->x;
@@ -2489,6 +2609,84 @@ void DumpCustom::pack_zu_triclinic(int n)
 
 /* ---------------------------------------------------------------------- */
 
+void DumpCustom::pack_xu_triclinic_general(int n)
+{
+  int j;
+  double **x = atom->x;
+  imageint *image = atom->image;
+
+  double *h = domain->h;
+  double xu[3];
+  int xbox,ybox,zbox;
+
+  for (int i = 0; i < nchoose; i++) {
+    j = clist[i];
+    xbox = (image[j] & IMGMASK) - IMGMAX;
+    ybox = (image[j] >> IMGBITS & IMGMASK) - IMGMAX;
+    zbox = (image[j] >> IMG2BITS) - IMGMAX;
+    xu[0] = x[j][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox;
+    xu[1] = x[j][1] + h[1]*ybox + h[3]*zbox;
+    xu[2] = x[j][2] + h[2]*zbox;
+    domain->restricted_to_general_coords(xu);
+    buf[n] = xu[0];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_yu_triclinic_general(int n)
+{
+  int j;
+  double **x = atom->x;
+  imageint *image = atom->image;
+
+  double *h = domain->h;
+  double xu[3];
+  int xbox,ybox,zbox;
+
+  for (int i = 0; i < nchoose; i++) {
+    j = clist[i];
+    xbox = (image[j] & IMGMASK) - IMGMAX;
+    ybox = (image[j] >> IMGBITS & IMGMASK) - IMGMAX;
+    zbox = (image[j] >> IMG2BITS) - IMGMAX;
+    xu[0] = x[j][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox;
+    xu[1] = x[j][1] + h[1]*ybox + h[3]*zbox;
+    xu[2] = x[j][2] + h[2]*zbox;
+    domain->restricted_to_general_coords(xu);
+    buf[n] = xu[1];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_zu_triclinic_general(int n)
+{
+  int j;
+  double **x = atom->x;
+  imageint *image = atom->image;
+
+  double *h = domain->h;
+  double xu[3];
+  int xbox,ybox,zbox;
+
+  for (int i = 0; i < nchoose; i++) {
+    j = clist[i];
+    xbox = (image[j] & IMGMASK) - IMGMAX;
+    ybox = (image[j] >> IMGBITS & IMGMASK) - IMGMAX;
+    zbox = (image[j] >> IMG2BITS) - IMGMAX;
+    xu[0] = x[j][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox;
+    xu[1] = x[j][1] + h[1]*ybox + h[3]*zbox;
+    xu[2] = x[j][2] + h[2]*zbox;
+    domain->restricted_to_general_coords(xu);
+    buf[n] = xu[2];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
 void DumpCustom::pack_xsu(int n)
 {
   int j;
@@ -2671,6 +2869,48 @@ void DumpCustom::pack_vz(int n)
 
 /* ---------------------------------------------------------------------- */
 
+void DumpCustom::pack_vx_triclinic_general(int n)
+{
+  double **v = atom->v;
+  double vtri[3];
+
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_coords(v[clist[i]],vtri);
+    buf[n] = vtri[0];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_vy_triclinic_general(int n)
+{
+  double **v = atom->v;
+  double vtri[3];
+
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_coords(v[clist[i]],vtri);
+    buf[n] = vtri[1];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_vz_triclinic_general(int n)
+{
+  double **v = atom->v;
+  double vtri[3];
+
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_coords(v[clist[i]],vtri);
+    buf[n] = vtri[2];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
 void DumpCustom::pack_fx(int n)
 {
   double **f = atom->f;
@@ -2707,6 +2947,48 @@ void DumpCustom::pack_fz(int n)
 
 /* ---------------------------------------------------------------------- */
 
+void DumpCustom::pack_fx_triclinic_general(int n)
+{
+  double **f = atom->f;
+  double ftri[3];
+  
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_coords(f[clist[i]],ftri);
+    buf[n] = ftri[0];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_fy_triclinic_general(int n)
+{
+  double **f = atom->f;
+  double ftri[3];
+
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_coords(f[clist[i]],ftri);
+    buf[n] = ftri[1];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_fz_triclinic_general(int n)
+{
+  double **f = atom->f;
+  double ftri[3];
+
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_coords(f[clist[i]],ftri);
+    buf[n] = ftri[2];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
 void DumpCustom::pack_q(int n)
 {
   double *q = atom->q;
diff --git a/src/dump_custom.h b/src/dump_custom.h
index 2b04944ec3..83adbe0d7f 100644
--- a/src/dump_custom.h
+++ b/src/dump_custom.h
@@ -37,6 +37,8 @@ class DumpCustom : public Dump {
   int nevery;        // dump frequency for output
   char *idregion;    // region ID, nullptr if no region
 
+  int triclinic_general;              // set by dump_modify
+  
   int nthresh;                        // # of defined thresholds
   int nthreshlast;                    // # of defined thresholds with value = LAST
                                       //
@@ -124,8 +126,10 @@ class DumpCustom : public Dump {
   FnPtrHeader header_choice;    // ptr to write header functions
   void header_binary(bigint);
   void header_binary_triclinic(bigint);
+  void header_binary_triclinic_general(bigint);
   void header_item(bigint);
   void header_item_triclinic(bigint);
+  void header_item_triclinic_general(bigint);
 
   typedef void (DumpCustom::*FnPtrWrite)(int, double *);
   FnPtrWrite write_choice;    // ptr to write data functions
@@ -153,34 +157,52 @@ class DumpCustom : public Dump {
   void pack_x(int);
   void pack_y(int);
   void pack_z(int);
+  void pack_x_triclinic_general(int);
+  void pack_y_triclinic_general(int);
+  void pack_z_triclinic_general(int);
+  
   void pack_xs(int);
   void pack_ys(int);
   void pack_zs(int);
   void pack_xs_triclinic(int);
   void pack_ys_triclinic(int);
   void pack_zs_triclinic(int);
+
   void pack_xu(int);
   void pack_yu(int);
   void pack_zu(int);
   void pack_xu_triclinic(int);
   void pack_yu_triclinic(int);
   void pack_zu_triclinic(int);
+  void pack_xu_triclinic_general(int);
+  void pack_yu_triclinic_general(int);
+  void pack_zu_triclinic_general(int);
+
   void pack_xsu(int);
   void pack_ysu(int);
   void pack_zsu(int);
   void pack_xsu_triclinic(int);
   void pack_ysu_triclinic(int);
   void pack_zsu_triclinic(int);
+
   void pack_ix(int);
   void pack_iy(int);
   void pack_iz(int);
 
   void pack_vx(int);
   void pack_vy(int);
-  void pack_vz(int);
+  void pack_vz(int); 
+  void pack_vx_triclinic_general(int);
+  void pack_vy_triclinic_general(int);
+  void pack_vz_triclinic_general(int);
+   
   void pack_fx(int);
   void pack_fy(int);
   void pack_fz(int);
+  void pack_fx_triclinic_general(int);
+  void pack_fy_triclinic_general(int);
+  void pack_fz_triclinic_general(int);
+
   void pack_q(int);
   void pack_mux(int);
   void pack_muy(int);
@@ -188,6 +210,7 @@ class DumpCustom : public Dump {
   void pack_mu(int);
   void pack_radius(int);
   void pack_diameter(int);
+  
   void pack_heatflow(int);
   void pack_temperature(int);
 
diff --git a/src/lmprestart.h b/src/lmprestart.h
index e5e1da7edf..b3982ac8c1 100644
--- a/src/lmprestart.h
+++ b/src/lmprestart.h
@@ -29,6 +29,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
      NDIHEDRALS,NDIHEDRALTYPES,DIHEDRAL_PER_ATOM,
      NIMPROPERS,NIMPROPERTYPES,IMPROPER_PER_ATOM,
      TRICLINIC,BOXLO,BOXHI,XY,XZ,YZ,
+     TRICLINIC_GENERAL,ROTATE_G2R,ROTATE_R2G,
      SPECIAL_LJ,SPECIAL_COUL,
      MASS,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER,
      MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp
index 0e4398f676..fae308c57f 100644
--- a/src/pair_lj_cut.cpp
+++ b/src/pair_lj_cut.cpp
@@ -111,8 +111,6 @@ void PairLJCut::compute(int eflag, int vflag)
       jtype = type[j];
 
       if (rsq < cutsq[itype][jtype]) {
-        printf("AAA tags %d %d ij %d %d nlocal %d dist %g\n",
-               atom->tag[i],atom->tag[j],i,j,atom->nlocal,sqrt(rsq));
         r2inv = 1.0 / rsq;
         r6inv = r2inv * r2inv * r2inv;
         forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]);
diff --git a/src/read_data.cpp b/src/read_data.cpp
index 75d1c23b75..c19250c2aa 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -480,7 +480,7 @@ void ReadData::command(int narg, char **arg)
   ellipsoidflag = lineflag = triflag = bodyflag = 0;
 
   xloxhi_flag = yloyhi_flag = zlozhi_flag = tilt_flag = 0;
-  avec_flag = bvec_flag = cvec_flag = gtri_origin_flag = 0;
+  avec_flag = bvec_flag = cvec_flag = abc_origin_flag = 0;
 
   // values in this data file
 
@@ -495,7 +495,7 @@ void ReadData::command(int narg, char **arg)
   bvec[0] = bvec[1] = bvec[2] = 0.0;
   cvec[0] = cvec[1] = cvec[2] = 0.0;
   avec[0] = bvec[1] = cvec[2] = 1.0;
-  gtri_origin[0] = gtri_origin[1] = gtri_origin[2] = 0.0;
+  abc_origin[0] = abc_origin[1] = abc_origin[2] = 0.0;
   
   keyword[0] = '\0';
 
@@ -518,7 +518,7 @@ void ReadData::command(int narg, char **arg)
 
     // check if simulation box specified consistently
 
-    if (!avec_flag && !bvec_flag && !cvec_flag && !gtri_origin_flag) {
+    if (!avec_flag && !bvec_flag && !cvec_flag && !abc_origin_flag) {
       triclinic = triclinic_general = 0;
       if (tilt_flag) triclinic = 1;
     } else {
@@ -579,11 +579,11 @@ void ReadData::command(int narg, char **arg)
         }
 
       // general triclinic box
-      // setup_general_triclinic() converts
-      //   ABC edge vectors + gtri_origin to restricted triclinic
+      // define_general_triclinic() converts
+      //   ABC edge vectors + abc_origin to restricted triclinic
         
       } else if (triclinic_general) {
-        domain->setup_general_triclinic(avec,bvec,cvec,gtri_origin);
+        domain->define_general_triclinic(avec,bvec,cvec,abc_origin);
       }
     }
 
@@ -596,7 +596,7 @@ void ReadData::command(int narg, char **arg)
 
       // general triclinic
       // first data file must also be general triclinic
-      // avec,bvec,vec must match first data file
+      // avec,bvec,vec and origin must match first data file
       // shift not allowed
       
       if (triclinic_general) {
@@ -609,8 +609,8 @@ void ReadData::command(int narg, char **arg)
           errflag = 1;
         if (cvec[0] != domain->cvec[0] || cvec[1] != domain->cvec[1] || cvec[2] != domain->cvec[2])
           errflag = 1;
-        if (gtri_origin[0] != domain->gtri_origin[0] || gtri_origin[1] != domain->gtri_origin[1] ||
-            gtri_origin[2] != domain->gtri_origin[2])
+        if (abc_origin[0] != domain->boxlo[0] || abc_origin[1] != domain->boxlo[1] ||
+            abc_origin[2] != domain->boxlo[2])
           errflag = 1;
         if (errflag)
           error->all(FLERR,"Read_data subsequent file ABC vectors must be same as first file");
@@ -1432,11 +1432,11 @@ void ReadData::header(int firstpass)
       cvec[1] = utils::numeric(FLERR, words[1], false, lmp);
       cvec[2] = utils::numeric(FLERR, words[2], false, lmp);
 
-    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\gtri\\s+origin\\s")) {
-      gtri_origin_flag = 1;
-      gtri_origin[0] = utils::numeric(FLERR, words[0], false, lmp);
-      gtri_origin[1] = utils::numeric(FLERR, words[1], false, lmp);
-      gtri_origin[2] = utils::numeric(FLERR, words[2], false, lmp);
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\abc\\s+origin\\s")) {
+      abc_origin_flag = 1;
+      abc_origin[0] = utils::numeric(FLERR, words[0], false, lmp);
+      abc_origin[1] = utils::numeric(FLERR, words[1], false, lmp);
+      abc_origin[2] = utils::numeric(FLERR, words[2], false, lmp);
 
     } else
       break;
diff --git a/src/read_data.h b/src/read_data.h
index e3c269e685..28b277860a 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -63,10 +63,11 @@ class ReadData : public Command {
 
   double boxlo[3], boxhi[3];
   double xy, xz, yz;
-  double avec[3], bvec[3], cvec[3], gtri_origin[3];
+  double avec[3], bvec[3], cvec[3];
+  double abc_origin[3];
   int triclinic, triclinic_general;
   int xloxhi_flag, yloyhi_flag, zlozhi_flag, tilt_flag;
-  int avec_flag, bvec_flag, cvec_flag, gtri_origin_flag;
+  int avec_flag, bvec_flag, cvec_flag, abc_origin_flag;
   
   // optional args
 
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index 6925bd6096..372d1bcfe8 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -783,6 +783,13 @@ void ReadRestart::header()
     } else if (flag == YZ) {
       domain->yz = read_double();
 
+    } else if (flag == TRICLINIC_GENERAL) {
+      domain->triclinic_general = read_int();
+    } else if (flag == ROTATE_G2R) {
+      read_double_vec(9,&domain->rotate_g2r[0][0]);
+    } else if (flag == ROTATE_R2G) {
+      read_double_vec(9,&domain->rotate_r2g[0][0]);
+
     } else if (flag == SPECIAL_LJ) {
       read_int();
       read_double_vec(3,&force->special_lj[1]);
diff --git a/src/write_data.cpp b/src/write_data.cpp
index ad0c508d15..960a4ff1cf 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -227,7 +227,7 @@ void WriteData::write(const std::string &file)
     memory->create(xstore,nlocal,3,"write_data:xstore");
     if (nlocal) memcpy(&xstore[0][0],&x[0][0],3*nlocal*sizeof(double));
     for (int i = 0; i < nlocal; i++)
-      domain->restricted_to_general(x[i]);
+      domain->restricted_to_general_coords(x[i]);
   }
   
   if (natoms) atoms();
@@ -335,8 +335,8 @@ void WriteData::header()
                domain->avec[0],domain->avec[1],domain->avec[2],
                domain->bvec[0],domain->bvec[1],domain->bvec[2],
                domain->cvec[0],domain->cvec[1],domain->cvec[2]);
-    fmt::print(fp,"{} {} {} gtri origin\n",
-               domain->gtri_origin[0],domain->gtri_origin[1],domain->gtri_origin[2]);
+    fmt::print(fp,"{} {} {} abc origin\n",
+               domain->boxlo[0],domain->boxlo[1],domain->boxhi[2]);
   }
 }
 
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index a996532687..fb5b41eb02 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -448,6 +448,12 @@ void WriteRestart::header()
   write_double(XZ,domain->xz);
   write_double(YZ,domain->yz);
 
+  write_int(TRICLINIC_GENERAL,domain->triclinic_general);
+  if (domain->triclinic_general) {
+    write_double_vec(ROTATE_G2R,9,&domain->rotate_g2r[0][0]);
+    write_double_vec(ROTATE_R2G,9,&domain->rotate_r2g[0][0]);
+  }
+  
   write_double_vec(SPECIAL_LJ,3,&force->special_lj[1]);
   write_double_vec(SPECIAL_COUL,3,&force->special_coul[1]);
 

From 6f01b27e7ebf865f7670c56fe46ba37dfb492edc Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Tue, 5 Sep 2023 16:50:38 -0600
Subject: [PATCH 012/149] add general triclinic pressure tensor to thermo_style

---
 doc/src/Howto_triclinic.rst | 369 +++++++++++++++++++++---------------
 src/thermo.cpp              | 123 ++++++++++--
 src/thermo.h                |  12 ++
 3 files changed, 343 insertions(+), 161 deletions(-)

diff --git a/doc/src/Howto_triclinic.rst b/doc/src/Howto_triclinic.rst
index 0efadbcc8c..5fc42e01c6 100644
--- a/doc/src/Howto_triclinic.rst
+++ b/doc/src/Howto_triclinic.rst
@@ -2,42 +2,140 @@ Triclinic (non-orthogonal) simulation boxes
 ===========================================
 
 By default, LAMMPS uses an orthogonal simulation box to encompass the
-particles.  The :doc:`boundary <boundary>` command sets the boundary
-conditions of the box (periodic, non-periodic, etc).  The orthogonal
-box 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** =
-(0,yhi-ylo,0); **c** = (0,0,zhi-zlo).  The 6 parameters
+particles.  The orthogonal box has its "origin" at (xlo,ylo,zlo) and
+extends to (xhi,yhi,zhi).  Conceptually it is defined by 3 edge
+vectors starting from the origin given by **A** = (xhi-xlo,0,0); **B**
+= (0,yhi-ylo,0); **C** = (0,0,zhi-zlo).  The :doc:`boundary
+<boundary>` command sets the boundary conditions for the 6 faces of
+the box (periodic, non-periodic, etc).  The 6 parameters
 (xlo,xhi,ylo,yhi,zlo,zhi) are defined at the time the simulation box
-is created, e.g. by the :doc:`create_box <create_box>` or
-:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
-commands.  Additionally, LAMMPS defines box size parameters lx,ly,lz
-where lx = xhi-xlo, and similarly in the y and z dimensions.  The 6
-parameters, as well as lx,ly,lz, can be output via the :doc:`thermo_style custom <thermo_style>` command.
+is created by one of these commands:
 
-LAMMPS also allows simulations to be performed in triclinic
+* :doc:`create_box <create_box>`
+* :doc:`read_data <read_data>`
+* :doc:`read_restart <read_restart>`
+* :doc:`read_dump <read_dump>`
+
+Internally, LAMMPS defines box size parameters lx,ly,lz where lx =
+xhi-xlo, and similarly in the y and z dimensions.  The 6 parameters,
+as well as lx,ly,lz, can be output via the :doc:`thermo_style custom
+<thermo_style>` command.  See the :doc:'Howto 2d <Howto_2d>` doc page
+for info on how zlo and zhi are defined for 2d simulations.
+
+----------
+
+LAMMPS also allows simulations to be performed using triclinic
 (non-orthogonal) simulation boxes shaped as a parallelepiped with
-triclinic symmetry.  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 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.  In LAMMPS the triclinic
-simulation box edge vectors **a**, **b**, and **c** cannot be arbitrary
-vectors.  As indicated, **a** must lie on the positive x axis.  **b** must
-lie in the xy plane, with strictly positive y component. **c** may have
-any orientation with strictly positive z component.  The requirement
-that **a**, **b**, and **c** have strictly positive x, y, and z components,
-respectively, ensures that **a**, **b**, and **c** form a complete
-right-handed basis.  These restrictions impose no loss of generality,
-since it is possible to rotate/invert any set of 3 crystal basis
-vectors so that they conform to the restrictions.
+triclinic symmetry.
 
-For example, assume that the 3 vectors **A**,\ **B**,\ **C** are the edge
-vectors of a general parallelepiped, where there is no restriction on
-**A**,\ **B**,\ **C** other than they form a complete right-handed basis i.e.
-**A** x **B** . **C** > 0.  The equivalent LAMMPS **a**,\ **b**,\ **c** are a linear
-rotation of **A**, **B**, and **C** and can be computed as follows:
+One use of triclinic simulation boxes is to model solid-state crystals
+with triclinic symmetry.  The :doc:`lattice <lattice>` command can be
+used with non-orthogonal basis vectors to define a lattice that will
+tile a triclinic simulation box via the :doc:`create_atoms
+<create_atoms>` command.
+
+A second use is to run Parrinello-Rahman dynamics via the :doc:`fix
+npt <fix_nh>` command, which will adjust the xy, xz, yz tilt factors
+to compensate for off-diagonal components of the pressure tensor.  The
+analog for an :doc:`energy minimization <minimize>` is the :doc:`fix
+box/relax <fix_box_relax>` command.
+
+A third use is to shear a bulk solid to study the response of the
+material.  The :doc:`fix deform <fix_deform>` command can be used for
+this purpose.  It allows dynamic control of the xy, xz, yz tilt
+factors as a simulation runs.  This is discussed in the next section
+on non-equilibrium MD (NEMD) simulations.
+
+Conceptually, the tricliic parallelepiped is defined with an "origin"
+at (xlo,ylo,zhi) and 3 edge vectors **A** = (ax,ay,az), **B** =
+(bx,by,bz), **C** = (cx,cy,cz) which can now be arbitrary vectors, so
+long as they are distinct and are not co-planar.
+
+The 4 commands listed above for defining orthogonal simulation boxes
+have triclinic options which allow for specification of the origin and
+edge vectors **A**, **B**, **C**.  For each command, this can be done
+in one of two ways, for what LAMMPS calls a *general* triclinic box,
+or a *restricited* triclinic box.  A *general* triclinic box is
+specified by an origin and 9 parameters (ax,ay,az), (bx,by,bz),
+(cx,cy,cz), or 12 parameters in total.  A *restricted* triclinic box
+also has an origin, but its edge vectors are of the following form:
+**A** = (xhi-xlo,0,0), **B** = (xy,yhi-ylo,0), **C** =
+(xz,yz,zhi-zlo).  So 9 parameters in total.
+
+The restricted form of edge vectors means that **A** is along the
+x-axis, **B** is in the x-y plane with a y-component in the +y
+direction, and **C** has a z-component in the +z direction.
+*Xy,xz,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 a
+restricted parallelepiped.
+
+.. note::
+
+   Any general triclinic box (i.e. any solid-state crystal basis
+   vectors) can be rotated/inverted in 3d around its origin to conform
+   to the definition of a restricted triclinic box.  An inversion may
+   need to be applied to the rotated **C** vector to ensure its final
+   z-component is in the +z direction.
+
+.. note::
+
+   While LAMMPS allows specification of a triclinic simulation box in
+   either **general** or **restricted** form, internally LAMMPS only
+   uses restricted triclinic simulation boxes.  This is for parallel
+   efficiency and to formulate partitioning of the simulation box
+   across processors, neighbor list building, and inter-processor
+   communication of per-atom data with methods similar to those used
+   for orthogonal boxes.  This means 3 things.  (1) Input of a general
+   triclinic is immediately converted to restricted form.
+   (2) If output in general triclinic form is requested (e.g. for atom
+   coordinates in a dump file), then conversion from restricted
+   triclinic coordinates is done at the time of output.  (3) Most
+   importantly, other LAMMPS commands such as the :doc:`region
+   <region>` command, that refer to the simulation box geometry,
+   operate on restricted triclinic boxes, even if a general triclinic
+   box was specified as input.
+
+Note that for 2d simulations a triclinic simulation box is effectively
+a parallelogram; see the :doc:'Howto 2d <Howto_2d>` doc page for
+details.
+
+The :doc:`boundary <boundary>` command sets the boundary conditions
+for the 6 faces of a restricted triclinix box (periodic, non-periodic,
+etc), similar to the way the settings apply to the 6 faces of an
+orthogonal box.  Note that if a restricted triclinic box is periodic
+in the y-dimension and has a non-zero xy tilt factor, then particles
+which exit the -y face of the box will re-enter the +y face but will
+be displaced in x by the xy tilt factor.  Similarly for z-periodicity,
+if the xz and/or yz tilt factors are non-zero, then particles which
+exit the -z face of the box will be displaced in x by the xz tilt
+factor and in y by the yz tilt factor.
+
+For general and restricted triclinic boxes, their **A**, **B**, **C**
+edge vector components can be output via
+
+The :doc:`thermo_style custom <thermo_style>` command also has options
+for outputting the parameters that define general and restricted
+triclinic simulation boxes.  For general triclinic, this is the
+(xlo,ylo,zhi) origin and the 9 components of the **A**, **B**, **C**
+edge vectors.  For restricted triclinic, this is (xlo,ylo,zlo),
+(xhi,yhi,zhi), and the xy,xz,yz tilt factors.  For both orthogonal and
+restricted triclinic boxes, lx/ly/lz refer to the same box sizes,
+namely lx = xhi - xlo, etc.
+
+The remainder of this doc page explains mathematical transformations
+between different ways of representing general and restrictied
+triclinic boxes, which may be useful when creating LAMMPS inputs for
+triclinic simulations or interpreting outputs.  How LAMMPS uses tilt
+factors for restricted triclinic simulation boxes is also discussed.
+
+----------
+
+Let **A**,\ **B**,\ **C** be the edge vectors of a general triclinic
+simulation box.  Assume that **A** x **B** . **C** > 0.  The
+equivalent LAMMPS **a**,\ **b**,\ **c** for a restricted triclinic box
+are a linear rotation of **A**, **B**, and **C** and can be computed
+as follows:
 
 .. math::
 
@@ -54,23 +152,23 @@ rotation of **A**, **B**, and **C** and can be computed as follows:
   c_y = & \mathbf{C} \cdot \widehat{(\mathbf{A} \times \mathbf{B})} \times \mathbf{\hat{A}} \quad = \quad \frac{\mathbf{B} \cdot \mathbf{C} - b_x c_x}{b_y} \\
   c_z = & |\mathbf{C} \cdot \widehat{(\mathbf{A} \times \mathbf{B})}|\quad = \quad \sqrt{C^2 - {c_x}^2 - {c_y}^2}
 
-where A = \| **A** \| indicates the scalar length of **A**\ . The hat symbol (\^)
-indicates the corresponding unit vector. :math:`\beta` and :math:`\gamma` are angles
-between the vectors described below. Note that by construction,
-**a**, **b**, and **c** have strictly positive x, y, and z components, respectively.
-If it should happen that
-**A**, **B**, and **C** form a left-handed basis, then the above equations
-are not valid for **c**\ . In this case, it is necessary
-to first apply an inversion. This can be achieved
-by interchanging two basis vectors or by changing the sign of one of them.
+where A = \| **A** \| indicates the scalar length of **A**\ . The hat
+symbol (\^) indicates the corresponding unit vector. :math:`\beta` and
+:math:`\gamma` are angles between the **A**, **B**, **C** vectors
+as described below.
 
-For consistency, the same rotation/inversion applied to the basis vectors
-must also be applied to atom positions, velocities,
-and any other vector quantities.
-This can be conveniently achieved by first converting to
-fractional coordinates in the
-old basis and then converting to distance coordinates in the new basis.
-The transformation is given by the following equation:
+If **A** x **B** . **C** < 0 the above equations are not valid for
+**c**\ . In this case, it is necessary to first apply an
+inversion. This can be achieved by interchanging two of the **A**,
+**B**, **C** vectors or by changing the sign of one of them.
+
+For consistency, the same rotation/inversion applied to the triclinic
+box edge vectors also typically needs to be applied to atom positions,
+velocities, and other vector quantities.  This can be conveniently
+achieved by first converting to fractional coordinates in the general
+triclinic coordinates and then converting to coordinates in the
+resetricted triclinic basis.  The transformation is given by the
+following equation:
 
 .. math::
 
@@ -81,87 +179,21 @@ The transformation is given by the following equation:
       \mathbf{A \times B}
     \end{pmatrix} \cdot \mathbf{X}
 
-where *V* is the volume of the box, **X** is the original vector quantity and
-**x** is the vector in the LAMMPS basis.
+where *V* is the volume of the box (same in either basis), **X** is
+the fractional vector in the general triclinic basis and **x** is the
+resulting vector in the restricted triclinic basis.
 
-There is no requirement that a triclinic box be periodic in any
-dimension, though it typically should be in at least the second dimension
-of the tilt (y in xy) if you want to enforce a shift in periodic
-boundary conditions across that boundary.  Some commands that work
-with triclinic boxes, e.g. the :doc:`fix deform <fix_deform>` and :doc:`fix npt <fix_nh>` commands, require periodicity or non-shrink-wrap
-boundary conditions in specific dimensions.  See the command doc pages
-for details.
+----------
 
-The 9 parameters (xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz) are defined at the
-time the simulation box is created.  This happens in one of 3 ways.
-If the :doc:`create_box <create_box>` command is used with a region of
-style *prism*, then a triclinic box is setup.  See the
-:doc:`region <region>` command for details.  If the
-:doc:`read_data <read_data>` command is used to define the simulation
-box, and the header of the data file contains a line with the "xy xz
-yz" keyword, then a triclinic box is setup.  See the
-:doc:`read_data <read_data>` command for details.  Finally, if the
-:doc:`read_restart <read_restart>` command reads a restart file which
-was written from a simulation using a triclinic box, then a triclinic
-box will be setup for the restarted simulation.
-
-Note that you can define a triclinic box with all 3 tilt factors =
-0.0, so that it is initially orthogonal.  This is necessary if the box
-will become non-orthogonal, e.g. due to the :doc:`fix npt <fix_nh>` or
-:doc:`fix deform <fix_deform>` commands.  Alternatively, you can use the
-:doc:`change_box <change_box>` command to convert a simulation box from
-orthogonal to triclinic and vice versa.
-
-As with orthogonal boxes, LAMMPS defines triclinic box size parameters
-lx,ly,lz where lx = xhi-xlo, and similarly in the y and z dimensions.
-The 9 parameters, as well as lx,ly,lz, can be output via the
-:doc:`thermo_style custom <thermo_style>` command.
-
-To avoid extremely tilted boxes (which would be computationally
-inefficient), LAMMPS normally requires that no tilt factor can skew
-the box more than half the distance of the parallel box length, which
-is the first dimension in the tilt factor (x for xz).  This is required
-both when the simulation box is created, e.g. via the
-:doc:`create_box <create_box>` or :doc:`read_data <read_data>` commands,
-as well as when the box shape changes dynamically during a simulation,
-e.g. via the :doc:`fix deform <fix_deform>` or :doc:`fix npt <fix_nh>`
-commands.
-
-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 geometrically all equivalent.  If the box tilt exceeds this
-limit during a dynamics run (e.g. via the :doc:`fix deform <fix_deform>`
-command), then the box is "flipped" to an equivalent shape with a tilt
-factor within the bounds, so the run can continue.  See the :doc:`fix deform <fix_deform>` page for further details.
-
-One exception to this rule is if the first dimension in the tilt
-factor (x for xy) is non-periodic.  In that case, the limits on the
-tilt factor are not enforced, since flipping the box in that dimension
-does not change the atom positions due to non-periodicity.  In this
-mode, if you tilt the system to extreme angles, the simulation will
-simply become inefficient, due to the highly skewed simulation box.
-
-Box flips that may occur using the :doc:`fix deform <fix_deform>` or
-:doc:`fix npt <fix_nh>` commands can be turned off using the *flip no*
-option with either of the commands.
-
-Note that if a simulation box has a large tilt factor, LAMMPS will run
-less efficiently, due to the large volume of communication needed to
-acquire ghost atoms around a processor's irregular-shaped subdomain.
-For extreme values of tilt, LAMMPS may also lose atoms and generate an
-error.
-
-Triclinic crystal structures are often defined using three lattice
-constants *a*, *b*, and *c*, and three angles :math:`\alpha`,
-:math:`\beta`, and :math:`\gamma`. Note that in this nomenclature,
-the a, b, and c lattice constants are the scalar lengths of the edge
+General triclinic crystal structures are often defined using three
+lattice constants *a*, *b*, and *c*, and three angles :math:`\alpha`,
+:math:`\beta`, and :math:`\gamma`. Note that in this nomenclature, the
+a, b, and c lattice constants are the scalar lengths of the edge
 vectors **a**, **b**, and **c** defined above.  The relationship
 between these 6 quantities (a, b, c, :math:`\alpha`, :math:`\beta`,
-:math:`\gamma`) and the LAMMPS box sizes (lx,ly,lz) =
-(xhi-xlo,yhi-ylo,zhi-zlo) and tilt factors (xy,xz,yz) is as follows:
+:math:`\gamma`) and the LAMMPS restricted triclinic box sizes
+(lx,ly,lz) = (xhi-xlo,yhi-ylo,zhi-zlo) and tilt factors (xy,xz,yz) is
+as follows:
 
 .. math::
 
@@ -185,15 +217,16 @@ The inverse relationship can be written as follows:
 
 The values of *a*, *b*, *c*, :math:`\alpha` , :math:`\beta`, and
 :math:`\gamma` can be printed out or accessed by computes using the
-:doc:`thermo_style custom <thermo_style>` keywords
-*cella*, *cellb*, *cellc*, *cellalpha*, *cellbeta*, *cellgamma*,
-respectively.
+:doc:`thermo_style custom <thermo_style>` keywords *cella*, *cellb*,
+*cellc*, *cellalpha*, *cellbeta*, *cellgamma*, respectively.
+
+----------
 
 As discussed on the :doc:`dump <dump>` command doc page, when the BOX
-BOUNDS for a snapshot is written to a dump file for a triclinic box,
-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, formatted as follows:
+BOUNDS for a snapshot is written to a dump file for a resticted
+triclinic box, an orthogonal bounding box which encloses the triclinic
+simulation box is output, along with the 3 tilt factors (xy, xz, yz)
+of the restricted triclinic box, formatted as follows:
 
 .. parsed-literal::
 
@@ -203,7 +236,7 @@ box, formatted as follows:
    zlo_bound zhi_bound yz
 
 This bounding box is convenient for many visualization programs and is
-calculated from the 9 triclinic box parameters
+calculated from the 9 restricted triclinic box parameters
 (xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz) as follows:
 
 .. parsed-literal::
@@ -216,22 +249,60 @@ calculated from the 9 triclinic box parameters
    zhi_bound = zhi
 
 These formulas can be inverted if you need to convert the bounding box
-back into the triclinic box parameters, e.g. xlo = xlo_bound -
-MIN(0.0,xy,xz,xy+xz).
+back into the restricted triclinic box parameters, e.g. xlo =
+xlo_bound - MIN(0.0,xy,xz,xy+xz).
 
-One use of triclinic simulation boxes is to model solid-state crystals
-with triclinic symmetry.  The :doc:`lattice <lattice>` command can be
-used with non-orthogonal basis vectors to define a lattice that will
-tile a triclinic simulation box via the
-:doc:`create_atoms <create_atoms>` command.
+----------
 
-A second use is to run Parrinello-Rahman dynamics via the :doc:`fix npt <fix_nh>` command, which will adjust the xy, xz, yz tilt
-factors to compensate for off-diagonal components of the pressure
-tensor.  The analog for an :doc:`energy minimization <minimize>` is
-the :doc:`fix box/relax <fix_box_relax>` command.
+There is no requirement that a triclinic box be periodic in any
+dimension, though as explained above it typically should be in y or z
+if you wish enforce a shift in coordinates due to periodic boundary
+conditions across the y or z boundaries.
+
+Some commands that work with triclinic boxes, e.g. the :doc:`fix
+deform <fix_deform>` and :doc:`fix npt <fix_nh>` commands, require
+periodicity or non-shrink-wrap boundary conditions in specific
+dimensions.  See the command doc pages for details.
+
+A restricted triclinic box can be defined with all 3 tilt factors =
+0.0, so that it is initially orthogonal.  This is necessary if the box
+will become non-orthogonal, e.g. due to use of the :doc:`fix npt
+<fix_nh>` or :doc:`fix deform <fix_deform>` commands.  Alternatively,
+you can use the :doc:`change_box <change_box>` command to convert a
+simulation box from orthogonal to restricted triclinic and vice versa.
+
+Highly tilted restricted triclinic simulation boxes can be
+computationally inefficient.  This is due to the large volume of
+communication needed to acquire ghost atoms around a processor's
+irregular-shaped subdomain.  For extreme values of tilt, LAMMPS may
+also lose atoms and generate an error.
+
+LAMMPS will issue a warning if you define a restricted triclinic box
+with a tilt factor which skews the box more than half the distance of
+the parallel box length, which is the first dimension in the tilt
+factor (x for xz).
+
+For example, if xlo = 2 and xhi = 12, then the x box length is 10 and
+the xy tilt factor should be between -5 and 5 to avoid the warning.
+Similarly, both xz and yz should be between -(xhi-xlo)/2 and
++(yhi-ylo)/2.  Note that these are not limitations, since if the
+maximum tilt factor is 5 (as in this example), then simulations boxes
+and atom configurations with tilt = ..., -15, -5, 5, 15, 25, ... are
+geometrically all equivalent.
+
+If the box tilt exceeds this limit during a dynamics run (e.g. due to
+the :doc:`fix deform <fix_deform>` command), then by default the box
+is "flipped" to an equivalent shape with a tilt factor within the
+warning bounds, and the run continues.  See the :doc:`fix deform
+<fix_deform>` page for further details.  Box flips that would normally
+occur using the :doc:`fix deform <fix_deform>` or :doc:`fix npt
+<fix_nh>` commands can be suppressed using the *flip no* option with
+either of the commands.
+
+One exception to box flipping is if the first dimension in the tilt
+factor (x for xy) is non-periodic.  In that case, the limits on the
+tilt factor are not enforced, since flipping the box in that dimension
+does not change the atom positions due to non-periodicity.  In this
+mode, the system tilts to large angles, the simulation will simply
+become inefficient, due to the highly skewed simulation box.
 
-A third use is to shear a bulk solid to study the response of the
-material.  The :doc:`fix deform <fix_deform>` command can be used for
-this purpose.  It allows dynamic control of the xy, xz, yz tilt
-factors as a simulation runs.  This is discussed in the next section
-on non-equilibrium MD (NEMD) simulations.
diff --git a/src/thermo.cpp b/src/thermo.cpp
index 9f21146588..9a8adcd419 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -34,6 +34,7 @@
 #include "kspace.h"
 #include "lattice.h"
 #include "math_const.h"
+#include "math_extra.h"
 #include "memory.h"
 #include "modify.h"
 #include "neighbor.h"
@@ -51,6 +52,7 @@
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
+using namespace MathExtra;
 
 // CUSTOMIZATION: add a new keyword by adding it to this list:
 
@@ -111,6 +113,7 @@ Thermo::Thermo(LAMMPS *_lmp, int narg, char **arg) :
   lostflag = lostbond = Thermo::ERROR;
   lostbefore = warnbefore = 0;
   flushflag = 0;
+  triclinic_general = 0;
   ntimestep = -1;
 
   // set style and corresponding lineflag
@@ -569,6 +572,13 @@ void Thermo::modify_params(int narg, char **arg)
 
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"triclinic/general") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR,"Illegal thermo_modify command");
+      triclinic_general = utils::logical(FLERR,arg[iarg+1],false,lmp);
+      if (triclinic_general && !domain->triclinic_general)
+        error->all(FLERR,"Thermo_modify triclinic/general invalid b/c simulation box is not");
+      iarg += 2;
+
     } else if (strcmp(arg[iarg], "lost") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify lost", error);
       if (strcmp(arg[iarg + 1], "ignore") == 0)
@@ -947,21 +957,33 @@ void Thermo::parse_fields(const std::string &str)
       addfield("Impros", &Thermo::compute_impropers, BIGINT);
 
     } else if (word == "pxx") {
-      addfield("Pxx", &Thermo::compute_pxx, FLOAT);
+      if (triclinic_general)
+        addfield("Pxx", &Thermo::compute_pxx_triclinic_general, FLOAT);
+      else addfield("Pxx", &Thermo::compute_pxx, FLOAT);
       index_press_vector = add_compute(id_press, VECTOR);
     } else if (word == "pyy") {
-      addfield("Pyy", &Thermo::compute_pyy, FLOAT);
+      if (triclinic_general)
+        addfield("Pyy", &Thermo::compute_pyy_triclinic_general, FLOAT);
+      else addfield("Pyy", &Thermo::compute_pyy, FLOAT);
       index_press_vector = add_compute(id_press, VECTOR);
     } else if (word == "pzz") {
-      addfield("Pzz", &Thermo::compute_pzz, FLOAT);
+      if (triclinic_general)
+        addfield("Pzz", &Thermo::compute_pzz_triclinic_general, FLOAT);
+      else addfield("Pzz", &Thermo::compute_pzz, FLOAT);
       index_press_vector = add_compute(id_press, VECTOR);
     } else if (word == "pxy") {
-      addfield("Pxy", &Thermo::compute_pxy, FLOAT);
+      if (triclinic_general)
+        addfield("Pxy", &Thermo::compute_pxy_triclinic_general, FLOAT);
+      else addfield("Pxy", &Thermo::compute_pxy, FLOAT);
       index_press_vector = add_compute(id_press, VECTOR);
-    } else if (word == "pxz") {
-      addfield("Pxz", &Thermo::compute_pxz, FLOAT);
+    } else if (word == "pxz") { 
+      if (triclinic_general)
+        addfield("Pxz", &Thermo::compute_pxz_triclinic_general, FLOAT);
+      else addfield("Pxz", &Thermo::compute_pxz, FLOAT);
       index_press_vector = add_compute(id_press, VECTOR);
     } else if (word == "pyz") {
+      if (triclinic_general)
+        addfield("Pyz", &Thermo::compute_pyz_triclinic_general, FLOAT);
       addfield("Pyz", &Thermo::compute_pyz, FLOAT);
       index_press_vector = add_compute(id_press, VECTOR);
 
@@ -1195,6 +1217,17 @@ void Thermo::check_press_vector(const std::string &keyword)
   if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
     pressure->compute_vector();
     pressure->invoked_flag |= Compute::INVOKED_VECTOR;
+
+    // store 3x3 matrix form of symmetric pressure tensor for use in triclinic_general()
+    
+    if (triclinic_general) {
+      press_tensor[0][0] = pressure->vector[0];
+      press_tensor[1][1] = pressure->vector[1];
+      press_tensor[2][2] = pressure->vector[2];
+      press_tensor[0][1] = press_tensor[1][0] = pressure->vector[3];
+      press_tensor[0][2] = press_tensor[2][0] = pressure->vector[4];
+      press_tensor[1][2] = press_tensor[2][1] = pressure->vector[5];
+    }
   }
 }
 
@@ -1412,27 +1445,33 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
 
   else if (word == "pxx") {
     check_press_vector(word);
-    compute_pxx();
+    if (triclinic_general) compute_pxx_triclinic_general();
+    else compute_pxx();
 
   } else if (word == "pyy") {
     check_press_vector(word);
-    compute_pyy();
+    if (triclinic_general) compute_pyy_triclinic_general();
+    else compute_pyy();
 
   } else if (word == "pzz") {
     check_press_vector(word);
-    compute_pzz();
+    if (triclinic_general) compute_pzz_triclinic_general();
+    else compute_pzz();
 
   } else if (word == "pxy") {
     check_press_vector(word);
-    compute_pxy();
+    if (triclinic_general) compute_pxy_triclinic_general();
+    else compute_pxy();
 
   } else if (word == "pxz") {
     check_press_vector(word);
-    compute_pxz();
+    if (triclinic_general) compute_pxz_triclinic_general();
+    else compute_pxz();
 
   } else if (word == "pyz") {
     check_press_vector(word);
-    compute_pyz();
+    if (triclinic_general) compute_pyz_triclinic_general();
+    else compute_pyz();
   }
 
   else if (word == "fmax")
@@ -2084,6 +2123,66 @@ void Thermo::compute_pyz()
 
 /* ---------------------------------------------------------------------- */
 
+void Thermo::compute_pxx_triclinic_general()
+{
+  double middle[3][3],final[3][3];
+  MathExtra::times3(domain->rotate_r2g,press_tensor,middle);
+  MathExtra::times3(middle,domain->rotate_g2r,final);
+  dvalue = final[0][0];
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_pyy_triclinic_general()
+{
+  double middle[3][3],final[3][3];
+  MathExtra::times3(domain->rotate_r2g,press_tensor,middle);
+  MathExtra::times3(middle,domain->rotate_g2r,final);
+  dvalue = final[1][1];
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_pzz_triclinic_general()
+{
+  double middle[3][3],final[3][3];
+  MathExtra::times3(domain->rotate_r2g,press_tensor,middle);
+  MathExtra::times3(middle,domain->rotate_g2r,final);
+  dvalue = final[2][2];
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_pxy_triclinic_general()
+{
+  double middle[3][3],final[3][3];
+  MathExtra::times3(domain->rotate_r2g,press_tensor,middle);
+  MathExtra::times3(middle,domain->rotate_g2r,final);
+  dvalue = final[0][1];
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_pxz_triclinic_general()
+{
+  double middle[3][3],final[3][3];
+  MathExtra::times3(domain->rotate_r2g,press_tensor,middle);
+  MathExtra::times3(middle,domain->rotate_g2r,final);
+  dvalue = final[0][2];
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_pyz_triclinic_general()
+{
+  double middle[3][3],final[3][3];
+  MathExtra::times3(domain->rotate_r2g,press_tensor,middle);
+  MathExtra::times3(middle,domain->rotate_g2r,final);
+  dvalue = final[1][2];
+}
+
+/* ---------------------------------------------------------------------- */
+
 void Thermo::compute_fmax()
 {
   double **f = atom->f;
diff --git a/src/thermo.h b/src/thermo.h
index 333a282ca0..213415046e 100644
--- a/src/thermo.h
+++ b/src/thermo.h
@@ -51,6 +51,8 @@ class Thermo : protected Pointers {
  private:
   int nfield, nfield_initial;
   int *vtype;
+
+  int triclinic_general;              // set by thermo_modify
   std::string line;
   std::vector<std::string> keyword, format, format_column_user, keyword_user;
   std::string format_line_user, format_float_user, format_int_user, format_bigint_user;
@@ -73,6 +75,7 @@ class Thermo : protected Pointers {
   bigint ntimestep;
 
   // data used by routines that compute single values
+  
   int ivalue;          // integer value to print
   double dvalue;       // double value to print
   bigint bivalue;      // big integer value to print
@@ -85,8 +88,10 @@ class Thermo : protected Pointers {
   // index = where they are in computes list
   // id = ID of Compute objects
   // Compute * = ptrs to the Compute objects
+  
   int index_temp, index_press_scalar, index_press_vector, index_pe;
   class Compute *temperature, *pressure, *pe;
+  double press_tensor[3][3];
 
   int ncompute;                // # of Compute objects called by thermo
   char **id_compute;           // their IDs
@@ -194,6 +199,13 @@ class Thermo : protected Pointers {
   void compute_pyz();
   void compute_pxz();
 
+  void compute_pxx_triclinic_general();
+  void compute_pyy_triclinic_general();
+  void compute_pzz_triclinic_general();
+  void compute_pxy_triclinic_general();
+  void compute_pyz_triclinic_general();
+  void compute_pxz_triclinic_general();
+
   void compute_fmax();
   void compute_fnorm();
 

From d6d65f001aa67f865f2dee9bb828dff8d1c2ff94 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Wed, 6 Sep 2023 09:04:10 -0600
Subject: [PATCH 013/149] enforce atom z coords = 0.0 for 2d simulations

---
 src/atom.cpp         | 13 ++++++++++++-
 src/create_atoms.cpp | 23 ++++++++++++++++++-----
 src/create_box.cpp   | 13 ++++++++++++-
 src/lattice.cpp      |  6 +++---
 src/read_data.cpp    | 22 +++++++++++++++++++---
 5 files changed, 64 insertions(+), 13 deletions(-)

diff --git a/src/atom.cpp b/src/atom.cpp
index 2c2ebd911f..fb444e3e79 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -49,6 +49,7 @@ using namespace MathConst;
 
 #define DELTA 1
 #define EPSILON 1.0e-6
+#define EPS_ZCOORD 1.0e-12
 #define MAXLINE 256
 
 /* ----------------------------------------------------------------------
@@ -1076,6 +1077,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
   // if periodic and I am lo/hi proc, adjust bounds by EPSILON
   // ensures all data atoms will be owned even with round-off
 
+  int dimension = domain->dimension;
   int triclinic = domain->triclinic;
 
   double epsilon[3];
@@ -1165,7 +1167,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
         imx = utils::inumeric(FLERR,values[iptr],false,lmp);
         imy = utils::inumeric(FLERR,values[iptr+1],false,lmp);
         imz = utils::inumeric(FLERR,values[iptr+2],false,lmp);
-        if ((domain->dimension == 2) && (imz != 0))
+        if ((dimension == 2) && (imz != 0))
           error->all(FLERR,"Z-direction image flag must be 0 for 2d-systems");
         if ((!domain->xperiodic) && (imx != 0)) { reset_image_flag[0] = true; imx = 0; }
         if ((!domain->yperiodic) && (imy != 0)) { reset_image_flag[1] = true; imy = 0; }
@@ -1179,6 +1181,15 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
       xdata[1] = utils::numeric(FLERR,values[xptr+1],false,lmp);
       xdata[2] = utils::numeric(FLERR,values[xptr+2],false,lmp);
 
+      // for 2d simulation, check if z coord is within EPS_ZCOORD of zero
+      //   then set to zero
+
+      if (dimension == 2) {
+        if (fabs(xdata[2]) > EPS_ZCOORD)
+          error->all(FLERR,"Read_data atom z coord is non-zero for 2d simulation");
+        xdata[2] = 0.0;
+      }
+      
       // convert atom coords from general triclinic to restricted triclinic
       
       if (triclinic_general) domain->general_to_restricted_coords(xdata);
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index f7347f9ad1..0a8c462688 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -54,6 +54,8 @@ static constexpr double INV_P_CONST = 0.7548777;
 static constexpr double INV_SQ_P_CONST = 0.5698403;
 static constexpr int DEFAULT_MAXTRY = 1000;
 
+#define EPS_ZCOORD 1.0e-12
+
 enum { BOX, REGION, SINGLE, RANDOM, MESH };
 enum { ATOM, MOLECULE };
 enum { COUNT, INSERT, INSERT_SELECTED };
@@ -1163,7 +1165,7 @@ void CreateAtoms::add_lattice()
 {
   // add atoms on general triclinic lattice if Domain has setting for it
   // verify lattice is valid for general triclinic
-  
+
   int triclinic_general = domain->triclinic_general;
   
   if (triclinic_general) {
@@ -1272,7 +1274,8 @@ void CreateAtoms::add_lattice()
   // decrement lo, increment hi to avoid round-off issues in lattice->bbox(),
   //   which can lead to missing atoms in rare cases
   // extra decrement of lo if min < 0, since static_cast(-1.5) = -1
-
+  // for 2d simulation, klo = khi = 0 so just one plane of atoms
+  
   ilo = static_cast<int>(xmin) - 1;
   jlo = static_cast<int>(ymin) - 1;
   klo = static_cast<int>(zmin) - 1;
@@ -1284,7 +1287,7 @@ void CreateAtoms::add_lattice()
   if (ymin < 0.0) jlo--;
   if (zmin < 0.0) klo--;
 
-  printf("LOOP LATTICE bounds: %d %d: %d %d: %d %d\n",ilo,ihi,jlo,jhi,klo,khi);
+  if (domain->dimension == 2) klo = khi = 0;
   
   // count lattice sites on each proc
 
@@ -1351,6 +1354,7 @@ void CreateAtoms::loop_lattice(int action)
 {
   int i, j, k, m;
 
+  int dimension = domain->dimension;
   int triclinic_general = domain->triclinic_general;
   const double *const *const basis = domain->lattice->basis;
 
@@ -1372,9 +1376,18 @@ void CreateAtoms::loop_lattice(int action)
           domain->lattice->lattice2box(x[0], x[1], x[2]);
 
           // convert from general to restricted triclinic coords
+          // for 2d simulation, check if z coord is within EPS_ZCOORD of zero
+          //   then set to zero
+
+          if (triclinic_general) {
+            domain->general_to_restricted_coords(x);
+            if (dimension == 2) {
+              if (fabs(x[2]) > EPS_ZCOORD)
+                error->all(FLERR,"Create_atoms atom z coord is non-zero for 2d simulation");
+              x[2] = 0.0;
+            }
+          }          
 
-          if (triclinic_general) domain->general_to_restricted_coords(x);
-          
           // if a region was specified, test if atom is in it
 
           if (style == REGION)
diff --git a/src/create_box.cpp b/src/create_box.cpp
index 6a04744826..8cf6065962 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -63,6 +63,7 @@ void CreateBox::command(int narg, char **arg)
   int iarg = 2;
   
   if (region) {
+    
     // region is not prism
     // setup orthogonal box
     // set simulation domain from region extent
@@ -94,6 +95,11 @@ void CreateBox::command(int narg, char **arg)
       domain->yz = prism->yz;
     }
 
+    if (domain->dimension == 2) {
+      if (domain->boxlo[2] >= 0.0 || domain->boxhi[2] <= 0.0)
+        error->all(FLERR,"Create_box region zlo/zhi for 2d simulation must straddle 0.0");
+    }
+
   // setup general triclinic box (with no region)
   // read next box extent arguments to create ABC edge vectors + origin
   // define_general_triclinic() converts
@@ -114,7 +120,12 @@ void CreateBox::command(int narg, char **arg)
     double clo = utils::numeric(FLERR, arg[iarg + 4], false, lmp);
     double chi = utils::numeric(FLERR, arg[iarg + 5], false, lmp);
     iarg += 6;
-
+    
+    if (domain->dimension == 2) {
+      if (clo >= 0.0 || clo <= 0.0)
+        error->all(FLERR,"Create_box region clo/chi for 2d simulation must straddle 0.0");
+    }
+    
     // use lattice2box() to generate origin and ABC vectors
     // origin = abc lo
     // ABC vectors = hi in one dim - origin
diff --git a/src/lattice.cpp b/src/lattice.cpp
index 6d7450fd2b..ef2b4c344d 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -238,14 +238,14 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   if (dimension == 2) {
     if (origin[2] != 0.0)
       error->all(FLERR,
-                 "Lattice settings are not compatible with 2d simulation");
+                 "Lattice origin not compatible with 2d simulation");
     if (a1[2] != 0.0 || a2[2] != 0.0 || a3[0] != 0.0 || a3[1] != 0.0)
       error->all(FLERR,
-                 "Lattice settings are not compatible with 2d simulation");
+                 "Lattice a1/a2/a3 vectors are not compatible with 2d simulation");
     if (orientx[2] != 0 || orienty[2] != 0 ||
         orientz[0] != 0 || orientz[1] != 0)
       error->all(FLERR,
-                 "Lattice settings are not compatible with 2d simulation");
+                 "Lattice orient vectors are not compatible with 2d simulation");
   }
 
   if (spaceflag) {
diff --git a/src/read_data.cpp b/src/read_data.cpp
index c19250c2aa..c59bec7476 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -491,11 +491,14 @@ void ReadData::command(int narg, char **arg)
 
   boxlo[0] = boxlo[1] = boxlo[2] = -0.5;
   boxhi[0] = boxhi[1] = boxhi[2] = 0.5;
-  avec[0] = avec[1] = avec[2] = 0.0;
-  bvec[0] = bvec[1] = bvec[2] = 0.0;
-  cvec[0] = cvec[1] = cvec[2] = 0.0;
+  xy = xz = yz = 0.0;
+  
   avec[0] = bvec[1] = cvec[2] = 1.0;
+  avec[1] = avec[2] = 0.0;
+  bvec[0] = bvec[2] = 0.0;
+  cvec[0] = cvec[1] = 0.0;
   abc_origin[0] = abc_origin[1] = abc_origin[2] = 0.0;
+  if (domain->dimension == 2) abc_origin[2] = -0.5;
   
   keyword[0] = '\0';
 
@@ -526,6 +529,19 @@ void ReadData::command(int narg, char **arg)
         error->all(FLERR,"Read_data header cannot specify simulation box lo/hi/tilt and ABC vectors");
       triclinic = triclinic_general = 1;
     }
+
+    // check if simulation box specified correctly for 2d
+
+    if (domain->dimension == 2) {
+      if (triclinic_general == 0) {
+        if (boxlo[2] >= 0.0 || boxhi[2] <= 0.0)
+          error->all(FLERR,"Read_data zlo/zhi for 2d simulation must straddle 0.0");
+      } else if (triclinic_general == 1) {
+        if (cvec[0] != 0.0 || cvec[1] != 0.0 || cvec[2] != 1.0 || abc_origin[2] != -0.5)
+          error->all(FLERR,"Read_data cvec and/or abc_origin is invalid for "
+                     "2d simulation with general triclinic box");
+      }
+    }
     
     // problem setup using info from header
     // only done once, if firstpass and first data file

From 4735534139f0b259b0d54a97943e5380169c1aea Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Wed, 6 Sep 2023 09:05:02 -0600
Subject: [PATCH 014/149] enforce atom z coords = 0.0 for 2d simulations

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

diff --git a/src/lattice.cpp b/src/lattice.cpp
index ef2b4c344d..815700003d 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -238,7 +238,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   if (dimension == 2) {
     if (origin[2] != 0.0)
       error->all(FLERR,
-                 "Lattice origin not compatible with 2d simulation");
+                 "Lattice origin z coord must be 0.0 for 2d simulation");
     if (a1[2] != 0.0 || a2[2] != 0.0 || a3[0] != 0.0 || a3[1] != 0.0)
       error->all(FLERR,
                  "Lattice a1/a2/a3 vectors are not compatible with 2d simulation");
@@ -246,6 +246,9 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
         orientz[0] != 0 || orientz[1] != 0)
       error->all(FLERR,
                  "Lattice orient vectors are not compatible with 2d simulation");
+    for (int i = 0; i < nbasis; i++)
+      if (basis[i][2] != 0.0)
+        error->all(FLERR,"Lattice basis atom z coords must be zero for 2d simulation");
   }
 
   if (spaceflag) {

From 1ab26e083abbde65b30f28fab114c0066456aaf2 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Wed, 6 Sep 2023 10:11:04 -0600
Subject: [PATCH 015/149] more general tri support in dump atom and dump custom

---
 src/dump_atom.cpp   | 147 +++++++++++++++++++++++++++++++++++++++++---
 src/dump_atom.h     |   9 ++-
 src/dump_custom.cpp |  17 ++++-
 3 files changed, 161 insertions(+), 12 deletions(-)

diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index 2d047dc0a0..dd46452d9e 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -36,6 +36,7 @@ DumpAtom::DumpAtom(LAMMPS *lmp, int narg, char **arg) :
 
   scale_flag = 1;
   image_flag = 0;
+  triclinic_general = 0;
   buffer_allow = 1;
   buffer_flag = 1;
   format_default = nullptr;
@@ -90,12 +91,19 @@ void DumpAtom::init_style()
 
   // setup function ptrs
 
+  if (scale_flag && triclinic_general)
+    error->all(FLERR,"Dump atom cannot use scale and triclinic/general settings");
+
   if (binary && domain->triclinic == 0)
     header_choice = &DumpAtom::header_binary;
+  else if (binary && triclinic_general == 1)
+    header_choice = &DumpAtom::header_binary_triclinic_general;
   else if (binary && domain->triclinic == 1)
     header_choice = &DumpAtom::header_binary_triclinic;
   else if (!binary && domain->triclinic == 0)
     header_choice = &DumpAtom::header_item;
+  else if (!binary && triclinic_general == 1)
+    header_choice = &DumpAtom::header_item_triclinic_general;
   else if (!binary && domain->triclinic == 1)
     header_choice = &DumpAtom::header_item_triclinic;
 
@@ -103,10 +111,17 @@ void DumpAtom::init_style()
     pack_choice = &DumpAtom::pack_scale_noimage;
   else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 0)
     pack_choice = &DumpAtom::pack_scale_image;
+  
+  else if (scale_flag == 0 && image_flag == 0 && triclinic_general == 1)
+    pack_choice = &DumpAtom::pack_noscale_noimage_triclinic_general;
+  else if (scale_flag == 0 && image_flag == 1 && triclinic_general == 1)
+    pack_choice = &DumpAtom::pack_noscale_image_triclinic_general;
+  
   else if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 1)
     pack_choice = &DumpAtom::pack_scale_noimage_triclinic;
   else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 1)
     pack_choice = &DumpAtom::pack_scale_image_triclinic;
+  
   else if (scale_flag == 0 && image_flag == 0)
     pack_choice = &DumpAtom::pack_noscale_noimage;
   else if (scale_flag == 0 && image_flag == 1)
@@ -139,7 +154,14 @@ int DumpAtom::modify_param(int narg, char **arg)
     image_flag = utils::logical(FLERR,arg[1],false,lmp);
     for (auto &item : keyword_user) item.clear();
     return 2;
+  } else if (strcmp(arg[0],"triclinic/general") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
+    triclinic_general = utils::logical(FLERR,arg[1],false,lmp);
+    if (triclinic_general && !domain->triclinic_general)
+      error->all(FLERR,"Dump_modify triclinic/general invalid b/c simulation box is not");
+    return 2;
   }
+  
   return 0;
 }
 
@@ -306,6 +328,30 @@ void DumpAtom::header_binary_triclinic(bigint ndump)
 
 /* ---------------------------------------------------------------------- */
 
+void DumpAtom::header_binary_triclinic_general(bigint ndump)
+{
+  header_format_binary();
+
+  fwrite(&update->ntimestep,sizeof(bigint),1,fp);
+  fwrite(&ndump,sizeof(bigint),1,fp);
+  int general_tri = 2;
+  fwrite(&general_tri,sizeof(int),1,fp);
+  fwrite(&domain->boundary[0][0],6*sizeof(int),1,fp);
+  fwrite(domain->avec,3*sizeof(double),1,fp);
+  fwrite(domain->bvec,3*sizeof(double),1,fp);
+  fwrite(domain->cvec,3*sizeof(double),1,fp);
+  fwrite(domain->boxlo,3*sizeof(double),1,fp);
+
+  header_unit_style_binary();
+  header_time_binary();
+  header_columns_binary();
+
+  if (multiproc) fwrite(&nclusterprocs,sizeof(int),1,fp);
+  else fwrite(&nprocs,sizeof(int),1,fp);
+}
+
+/* ---------------------------------------------------------------------- */
+
 void DumpAtom::header_item(bigint ndump)
 {
   if (unit_flag && !unit_count) {
@@ -348,6 +394,32 @@ void DumpAtom::header_item_triclinic(bigint ndump)
 
 /* ---------------------------------------------------------------------- */
 
+void DumpAtom::header_item_triclinic_general(bigint ndump)
+{
+  if (unit_flag && !unit_count) {
+    ++unit_count;
+    fmt::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
+  }
+  if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
+
+  fmt::print(fp,"ITEM: TIMESTEP\n{}\n"
+             "ITEM: NUMBER OF ATOMS\n{}\n",
+             update->ntimestep, ndump);
+
+  fmt::print(fp,"ITEM: BOX BOUNDS abc origin {}\n"
+             "{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n"
+             "{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n"
+             "{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n",
+             boundstr,
+             domain->avec[0],domain->avec[1],domain->avec[2],domain->boxlo[0],
+             domain->bvec[0],domain->bvec[1],domain->bvec[2],domain->boxlo[1],
+             domain->cvec[0],domain->cvec[1],domain->cvec[2],domain->boxlo[2]);
+
+  fmt::print(fp,"ITEM: ATOMS {}\n",columns);
+}
+
+/* ---------------------------------------------------------------------- */
+
 void DumpAtom::pack_scale_image(tagint *ids)
 {
   int m,n;
@@ -406,6 +478,59 @@ void DumpAtom::pack_scale_noimage(tagint *ids)
     }
 }
 
+/* ---------------------------------------------------------------------- */
+
+void DumpAtom::pack_noscale_image(tagint *ids)
+{
+  int m,n;
+
+  tagint *tag = atom->tag;
+  int *type = atom->type;
+  imageint *image = atom->image;
+  int *mask = atom->mask;
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  m = n = 0;
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      buf[m++] = tag[i];
+      buf[m++] = type[i];
+      buf[m++] = x[i][0];
+      buf[m++] = x[i][1];
+      buf[m++] = x[i][2];
+      buf[m++] = (image[i] & IMGMASK) - IMGMAX;
+      buf[m++] = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
+      buf[m++] = (image[i] >> IMG2BITS) - IMGMAX;
+      if (ids) ids[n++] = tag[i];
+    }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpAtom::pack_noscale_noimage(tagint *ids)
+{
+  int m,n;
+
+  tagint *tag = atom->tag;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  m = n = 0;
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      buf[m++] = tag[i];
+      buf[m++] = type[i];
+      buf[m++] = x[i][0];
+      buf[m++] = x[i][1];
+      buf[m++] = x[i][2];
+      if (ids) ids[n++] = tag[i];
+    }
+}
+
+
 /* ---------------------------------------------------------------------- */
 
 void DumpAtom::pack_scale_image_triclinic(tagint *ids)
@@ -466,7 +591,7 @@ void DumpAtom::pack_scale_noimage_triclinic(tagint *ids)
 
 /* ---------------------------------------------------------------------- */
 
-void DumpAtom::pack_noscale_image(tagint *ids)
+void DumpAtom::pack_noscale_image_triclinic_general(tagint *ids)
 {
   int m,n;
 
@@ -477,14 +602,17 @@ void DumpAtom::pack_noscale_image(tagint *ids)
   double **x = atom->x;
   int nlocal = atom->nlocal;
 
+  double xtri[3];
+
   m = n = 0;
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
       buf[m++] = tag[i];
       buf[m++] = type[i];
-      buf[m++] = x[i][0];
-      buf[m++] = x[i][1];
-      buf[m++] = x[i][2];
+      domain->restricted_to_general_coords(x[i],xtri);
+      buf[m++] = xtri[0];
+      buf[m++] = xtri[1];
+      buf[m++] = xtri[2];
       buf[m++] = (image[i] & IMGMASK) - IMGMAX;
       buf[m++] = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
       buf[m++] = (image[i] >> IMG2BITS) - IMGMAX;
@@ -494,7 +622,7 @@ void DumpAtom::pack_noscale_image(tagint *ids)
 
 /* ---------------------------------------------------------------------- */
 
-void DumpAtom::pack_noscale_noimage(tagint *ids)
+void DumpAtom::pack_noscale_noimage_triclinic_general(tagint *ids)
 {
   int m,n;
 
@@ -504,14 +632,17 @@ void DumpAtom::pack_noscale_noimage(tagint *ids)
   double **x = atom->x;
   int nlocal = atom->nlocal;
 
+  double xtri[3];
+
   m = n = 0;
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
       buf[m++] = tag[i];
       buf[m++] = type[i];
-      buf[m++] = x[i][0];
-      buf[m++] = x[i][1];
-      buf[m++] = x[i][2];
+      domain->restricted_to_general_coords(x[i],xtri);
+      buf[m++] = xtri[0];
+      buf[m++] = xtri[1];
+      buf[m++] = xtri[2];
       if (ids) ids[n++] = tag[i];
     }
 }
diff --git a/src/dump_atom.h b/src/dump_atom.h
index e28b390520..df21c7788c 100644
--- a/src/dump_atom.h
+++ b/src/dump_atom.h
@@ -33,8 +33,9 @@ class DumpAtom : public Dump {
   const int ENDIAN = 0x0001;
 
  protected:
-  int scale_flag;    // 1 if atom coords are scaled, 0 if no
-  int image_flag;    // 1 if append box count to atom coords, 0 if no
+  int scale_flag;        // 1 if atom coords are scaled, 0 if no
+  int image_flag;        // 1 if append box count to atom coords, 0 if no
+  int triclinic_general; // 1 if output box,coords for general triclinic
 
   std::string columns;    // column labels
 
@@ -57,8 +58,10 @@ class DumpAtom : public Dump {
   FnPtrHeader header_choice;    // ptr to write header functions
   void header_binary(bigint);
   void header_binary_triclinic(bigint);
+  void header_binary_triclinic_general(bigint);
   void header_item(bigint);
   void header_item_triclinic(bigint);
+  void header_item_triclinic_general(bigint);
 
   typedef void (DumpAtom::*FnPtrPack)(tagint *);
   FnPtrPack pack_choice;    // ptr to pack functions
@@ -68,6 +71,8 @@ class DumpAtom : public Dump {
   void pack_noscale_noimage(tagint *);
   void pack_scale_image_triclinic(tagint *);
   void pack_scale_noimage_triclinic(tagint *);
+  void pack_noscale_image_triclinic_general(tagint *);
+  void pack_noscale_noimage_triclinic_general(tagint *);
 
   typedef int (DumpAtom::*FnPtrConvert)(int, double *);
   FnPtrConvert convert_choice;    // ptr to convert data functions
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index d96800554d..da9bbd013e 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -500,8 +500,8 @@ void DumpCustom::header_binary_triclinic_general(bigint ndump)
 
   fwrite(&update->ntimestep,sizeof(bigint),1,fp);
   fwrite(&ndump,sizeof(bigint),1,fp);
-  fwrite(&domain->triclinic,sizeof(int),1,fp);
-  fwrite(&domain->triclinic_general,sizeof(int),1,fp);
+  int general_tri = 2;
+  fwrite(&general_tri,sizeof(int),1,fp);
   fwrite(&domain->boundary[0][0],6*sizeof(int),1,fp);
   fwrite(domain->avec,3*sizeof(double),1,fp);
   fwrite(domain->bvec,3*sizeof(double),1,fp);
@@ -1354,14 +1354,20 @@ int DumpCustom::parse_fields(int narg, char **arg)
       else pack_choice[iarg] = &DumpCustom::pack_z;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"xs") == 0) {
+      if (triclinic_general)
+        error->all(FLERR,"Dump custom xs property not supported for general triclinic");
       if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xs_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_xs;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"ys") == 0) {
+      if (triclinic_general)
+        error->all(FLERR,"Dump custom ys property not supported for general triclinic");
       if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_ys_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_ys;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"zs") == 0) {
+      if (triclinic_general)
+        error->all(FLERR,"Dump custom zs property not supported for general triclinic");
       if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zs_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_zs;
       vtype[iarg] = Dump::DOUBLE;
@@ -1381,17 +1387,24 @@ int DumpCustom::parse_fields(int narg, char **arg)
       else pack_choice[iarg] = &DumpCustom::pack_zu;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"xsu") == 0) {
+      if (triclinic_general)
+        error->all(FLERR,"Dump custom xsu property not supported for general triclinic");
       if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xsu_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_xsu;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"ysu") == 0) {
+      if (triclinic_general)
+        error->all(FLERR,"Dump custom ysu property not supported for general triclinic");
       if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_ysu_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_ysu;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"zsu") == 0) {
+      if (triclinic_general)
+        error->all(FLERR,"Dump custom zsu property not supported for general triclinic");
       if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zsu_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_zsu;
       vtype[iarg] = Dump::DOUBLE;
+      
     } else if (strcmp(arg[iarg],"ix") == 0) {
       pack_choice[iarg] = &DumpCustom::pack_ix;
       vtype[iarg] = Dump::INT;

From ceed2e723e4bcb0c44adccd4b6cdca33ca82cbad Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Wed, 6 Sep 2023 10:11:28 -0600
Subject: [PATCH 016/149] more general tri support in dump atom and dump custom

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

diff --git a/src/dump_custom.h b/src/dump_custom.h
index 83adbe0d7f..b1ef2c6400 100644
--- a/src/dump_custom.h
+++ b/src/dump_custom.h
@@ -37,7 +37,7 @@ class DumpCustom : public Dump {
   int nevery;        // dump frequency for output
   char *idregion;    // region ID, nullptr if no region
 
-  int triclinic_general;              // set by dump_modify
+  int triclinic_general;              // 1 if output box,x,v,f for general triclinic
   
   int nthresh;                        // # of defined thresholds
   int nthreshlast;                    // # of defined thresholds with value = LAST

From e20e3972d264bd7c316764f40f557b48afb9a7bb Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Thu, 7 Sep 2023 17:21:15 -0600
Subject: [PATCH 017/149] doc page updates

---
 doc/src/Howto_triclinic.rst | 156 ++++++++++++-------
 doc/src/read_data.rst       | 293 ++++++++++++++++++++++++------------
 2 files changed, 293 insertions(+), 156 deletions(-)

diff --git a/doc/src/Howto_triclinic.rst b/doc/src/Howto_triclinic.rst
index 5fc42e01c6..9780ec8c63 100644
--- a/doc/src/Howto_triclinic.rst
+++ b/doc/src/Howto_triclinic.rst
@@ -24,6 +24,9 @@ for info on how zlo and zhi are defined for 2d simulations.
 
 ----------
 
+Triclinic simulation boxes
+""""""""""""""""""""""""""
+
 LAMMPS also allows simulations to be performed using triclinic
 (non-orthogonal) simulation boxes shaped as a parallelepiped with
 triclinic symmetry.
@@ -46,55 +49,41 @@ this purpose.  It allows dynamic control of the xy, xz, yz tilt
 factors as a simulation runs.  This is discussed in the next section
 on non-equilibrium MD (NEMD) simulations.
 
-Conceptually, the tricliic parallelepiped is defined with an "origin"
+Conceptually, a triclinic parallelepiped is defined with an "origin"
 at (xlo,ylo,zhi) and 3 edge vectors **A** = (ax,ay,az), **B** =
 (bx,by,bz), **C** = (cx,cy,cz) which can now be arbitrary vectors, so
-long as they are distinct and are not co-planar.
+long as they are non-zero, distinct, and not co-planar.  There is no
+"right-hand rule" requirement that (**A** x **B**) point in the
+direction of **C**.
 
 The 4 commands listed above for defining orthogonal simulation boxes
 have triclinic options which allow for specification of the origin and
 edge vectors **A**, **B**, **C**.  For each command, this can be done
-in one of two ways, for what LAMMPS calls a *general* triclinic box,
-or a *restricited* triclinic box.  A *general* triclinic box is
-specified by an origin and 9 parameters (ax,ay,az), (bx,by,bz),
-(cx,cy,cz), or 12 parameters in total.  A *restricted* triclinic box
-also has an origin, but its edge vectors are of the following form:
-**A** = (xhi-xlo,0,0), **B** = (xy,yhi-ylo,0), **C** =
-(xz,yz,zhi-zlo).  So 9 parameters in total.
+in one of two ways, for what LAMMPS calls a *general* triclinic box or
+a *restricted* triclinic box.
 
-The restricted form of edge vectors means that **A** is along the
-x-axis, **B** is in the x-y plane with a y-component in the +y
+A *general* triclinic box is specified by an origin and 9 parameters
+(ax,ay,az), (bx,by,bz), (cx,cy,cz), or 12 parameters in total.  A
+*restricted* triclinic box also has an origin, but its edge vectors
+are of the following form: **A** = (xhi-xlo,0,0), **B** =
+(xy,yhi-ylo,0), **C** = (xz,yz,zhi-zlo).  So 9 parameters in total.
+
+The restricted form of edge vectors requires that **A** is along the
+x-axis, **B** is in the xy plane with a y-component in the +y
 direction, and **C** has a z-component in the +z direction.
-*Xy,xz,yz* can be 0.0 or positive or negative values and are called
+*Xy,xz,yz* can be zero 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 a
-restricted parallelepiped.
+restricted triclinic parallelepiped.
 
 .. note::
 
-   Any general triclinic box (i.e. any solid-state crystal basis
-   vectors) can be rotated/inverted in 3d around its origin to conform
-   to the definition of a restricted triclinic box.  An inversion may
+   Any general triclinic box (i.e. solid-state crystal basis vectors)
+   can be rotated/inverted in 3d around its origin to conform to the
+   LAMMPS definition of a restricted triclinic box.  An inversion may
    need to be applied to the rotated **C** vector to ensure its final
-   z-component is in the +z direction.
-
-.. note::
-
-   While LAMMPS allows specification of a triclinic simulation box in
-   either **general** or **restricted** form, internally LAMMPS only
-   uses restricted triclinic simulation boxes.  This is for parallel
-   efficiency and to formulate partitioning of the simulation box
-   across processors, neighbor list building, and inter-processor
-   communication of per-atom data with methods similar to those used
-   for orthogonal boxes.  This means 3 things.  (1) Input of a general
-   triclinic is immediately converted to restricted form.
-   (2) If output in general triclinic form is requested (e.g. for atom
-   coordinates in a dump file), then conversion from restricted
-   triclinic coordinates is done at the time of output.  (3) Most
-   importantly, other LAMMPS commands such as the :doc:`region
-   <region>` command, that refer to the simulation box geometry,
-   operate on restricted triclinic boxes, even if a general triclinic
-   box was specified as input.
+   z-component is in the +z direction.  See the discussion in the next
+   sub-section about general triclinic simulation boxes in LAMMPS.
 
 Note that for 2d simulations a triclinic simulation box is effectively
 a parallelogram; see the :doc:'Howto 2d <Howto_2d>` doc page for
@@ -111,26 +100,68 @@ if the xz and/or yz tilt factors are non-zero, then particles which
 exit the -z face of the box will be displaced in x by the xz tilt
 factor and in y by the yz tilt factor.
 
-For general and restricted triclinic boxes, their **A**, **B**, **C**
-edge vector components can be output via
+The :doc:`thermo_style custom <thermo_style>` command has keywords for
+outputting the parameters that define restricted and general triclinic
+simulation boxes. For restricted triclinic, this is (xlo,ylo,zlo),
+(xhi,yhi,zhi), and the xy,xz,yz tilt factors.  For general triclinic,
+this is the (xlo,ylo,zhi) origin and the 9 components of the **A**,
+**B**, **C** edge vectors.  For both orthogonal and restricted
+triclinic boxes, lx/ly/lz refer to the same box sizes, namely lx =
+xhi - xlo, etc.
 
-The :doc:`thermo_style custom <thermo_style>` command also has options
-for outputting the parameters that define general and restricted
-triclinic simulation boxes.  For general triclinic, this is the
-(xlo,ylo,zhi) origin and the 9 components of the **A**, **B**, **C**
-edge vectors.  For restricted triclinic, this is (xlo,ylo,zlo),
-(xhi,yhi,zhi), and the xy,xz,yz tilt factors.  For both orthogonal and
-restricted triclinic boxes, lx/ly/lz refer to the same box sizes,
-namely lx = xhi - xlo, etc.
-
-The remainder of this doc page explains mathematical transformations
-between different ways of representing general and restrictied
-triclinic boxes, which may be useful when creating LAMMPS inputs for
-triclinic simulations or interpreting outputs.  How LAMMPS uses tilt
-factors for restricted triclinic simulation boxes is also discussed.
+The remainder of this doc page explains (a) how LAMMPS operates with
+general triclinic simulation boxes, (b) mathematical transformations
+between general and restricted triclinic boxes (which may be useful
+when creating LAMMPS inputs or interpreting outputs for triclinic
+simulations, and (c) how LAMMPS uses tilt factors for restricted
+triclinic simulation boxes.
 
 ----------
 
+General triclinic simulation boxes in LAMMPS
+""""""""""""""""""""""""""""""""""""""""""""
+
+LAMMPS allows specification of general triclinic simulation boxes as a
+convenience for users who may be converting data from solid-state
+crystallograhic representations for input to LAMMPS.
+
+However, internally LAMMPS only uses restricted triclinic simulation
+boxes.  This is for parallel efficiency and to formulate partitioning
+of the simulation box across processors, neighbor list building, and
+inter-processor communication of per-atom data with methods similar to
+those used for orthogonal boxes.
+
+This means 3 things which it is important to understand:
+
+* Input of a general triclinic system is immediately converted to a
+  restricted triclinic system.
+* If output of general triclinic data is requested (e.g. for atom
+  coordinates in a dump file), then conversion from restricted
+  triclinic data is done at the time of output.
+* Most importantly, other LAMMPS commands such as the :doc:`boundary
+  <boundary>` command or :doc:`region <region>` command, that refer to
+  the simulation box geometry, operate on restricted triclinic boxes,
+  even if a general triclinic box was defined initially.
+
+This is the list of commands that have specific general triclinic
+options:
+
+create_box
+create_atoms
+lattice
+read_data
+write_data
+dump atoms, dump custom
+dump_modify
+thermo_style
+thermo_modify
+read_restart, write_restart
+
+----------
+
+Transformation from general to restricted triclinic boxes
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
 Let **A**,\ **B**,\ **C** be the edge vectors of a general triclinic
 simulation box.  Assume that **A** x **B** . **C** > 0.  The
 equivalent LAMMPS **a**,\ **b**,\ **c** for a restricted triclinic box
@@ -163,12 +194,12 @@ inversion. This can be achieved by interchanging two of the **A**,
 **B**, **C** vectors or by changing the sign of one of them.
 
 For consistency, the same rotation/inversion applied to the triclinic
-box edge vectors also typically needs to be applied to atom positions,
-velocities, and other vector quantities.  This can be conveniently
-achieved by first converting to fractional coordinates in the general
-triclinic coordinates and then converting to coordinates in the
-resetricted triclinic basis.  The transformation is given by the
-following equation:
+box edge vectors can also be applied to atom positions, velocities,
+and other vector quantities.  This can be conveniently achieved by
+first converting to fractional coordinates in the general triclinic
+coordinates and then converting to coordinates in the resetricted
+triclinic basis.  The transformation is given by the following
+equation:
 
 .. math::
 
@@ -185,6 +216,9 @@ resulting vector in the restricted triclinic basis.
 
 ----------
 
+Crystallographic general triclinic representation of a simulation box
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
 General triclinic crystal structures are often defined using three
 lattice constants *a*, *b*, and *c*, and three angles :math:`\alpha`,
 :math:`\beta`, and :math:`\gamma`. Note that in this nomenclature, the
@@ -222,6 +256,9 @@ The values of *a*, *b*, *c*, :math:`\alpha` , :math:`\beta`, and
 
 ----------
 
+Output of restricted and general triclinic boxes in a dump file
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
 As discussed on the :doc:`dump <dump>` command doc page, when the BOX
 BOUNDS for a snapshot is written to a dump file for a resticted
 triclinic box, an orthogonal bounding box which encloses the triclinic
@@ -254,6 +291,9 @@ xlo_bound - MIN(0.0,xy,xz,xy+xz).
 
 ----------
 
+Periodicity and tilt factors for triclinic simulation boxes
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
 There is no requirement that a triclinic box be periodic in any
 dimension, though as explained above it typically should be in y or z
 if you wish enforce a shift in coordinates due to periodic boundary
@@ -288,7 +328,7 @@ Similarly, both xz and yz should be between -(xhi-xlo)/2 and
 +(yhi-ylo)/2.  Note that these are not limitations, since if the
 maximum tilt factor is 5 (as in this example), then simulations boxes
 and atom configurations with tilt = ..., -15, -5, 5, 15, 25, ... are
-geometrically all equivalent.
+all geometrically equivalent.
 
 If the box tilt exceeds this limit during a dynamics run (e.g. due to
 the :doc:`fix deform <fix_deform>` command), then by default the box
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index 0ecd2b6fa2..2709bf87e5 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -122,16 +122,16 @@ keyword must be used.
 
 .. note::
 
-   The simulation box size (xlo to xhi, ylo to yhi, zlo to zhi) in
-   the new data file will be merged with the existing simulation box to
-   create a large enough box in each dimension to contain both the
-   existing and new atoms.  Each box dimension never shrinks due to this
-   merge operation, it only stays the same or grows. Care must be used if
-   you are growing the existing simulation box in a periodic dimension.
-   If there are existing atoms with bonds that straddle that periodic
-   boundary, then the atoms may become far apart if the box size grows.
-   This will separate the atoms in the bond, which can lead to "lost"
-   bond atoms or bad dynamics.
+   The simulation box size in the new data file will be merged with
+   the existing simulation box to create a large enough box in each
+   dimension to contain both the existing and new atoms.  Each box
+   dimension never shrinks due to this merge operation, it only stays
+   the same or grows.  Care must be used if you are growing the
+   existing simulation box in a periodic dimension.  If there are
+   existing atoms with bonds that straddle that periodic boundary,
+   then the atoms may become far apart if the box size grows.  This
+   will separate the atoms in the bond, which can lead to "lost" bond
+   atoms or bad dynamics.
 
 The three choices for the *add* argument affect how the atom IDs and
 molecule IDs of atoms in the data file are treated.  If *append* is
@@ -288,13 +288,16 @@ Format of the header of a data file
 """""""""""""""""""""""""""""""""""
 
 These are the recognized header keywords.  Header lines can come in
-any order.  The value(s) are read from the beginning of the line.
+any order.  Each keyword takes a single value unless noted in this
+list.  The value(s) are read from the beginning of the line.
 Thus the keyword *atoms* should be in a line like "1000 atoms"; the
 keyword *ylo yhi* should be in a line like "-10.0 10.0 ylo yhi"; the
 keyword *xy xz yz* should be in a line like "0.0 5.0 6.0 xy xz yz".
-All these settings have a default value of 0, except the lo/hi box
-size defaults are -0.5 and 0.5.  A line need only appear if the value
-is different than the default.
+
+All these settings have a default value of 0, except for the
+simulation box size settings; their defaults are explained below.  A
+keyword line need only appear if its value is different than the
+default.
 
 * *atoms* = # of atoms in system
 * *bonds* = # of bonds in system
@@ -315,73 +318,150 @@ is different than the default.
 * *lines* = # of line segments in system
 * *triangles* = # of triangles in system
 * *bodies* = # of bodies in system
-* *xlo xhi* = simulation box boundaries in x dimension
-* *ylo yhi* = simulation box boundaries in y dimension
-* *zlo zhi* = simulation box boundaries in z dimension
-* *xy xz yz* = simulation box tilt factors for triclinic system
+* *xlo xhi* = simulation box boundaries in x dimension (2 values)
+* *ylo yhi* = simulation box boundaries in y dimension (2 values)
+* *zlo zhi* = simulation box boundaries in z dimension (2 values)
+* *xy xz yz* = simulation box tilt factors for triclinic system (3 values)
+* *avec* = first edge vector of a general triclinic simulation box (3 values)
+* *bvec* = second edge vector of a general triclinic simulation box (3 values)
+* *cvec* = third edge vector of a general triclinic simulation box (3 values)
+* *abc origin* = origin on a general triclinic simulation box (3 values)
 
-The initial simulation box size is determined by the lo/hi settings.
-In any dimension, the system may be periodic or non-periodic; see the
-:doc:`boundary <boundary>` command.  When the simulation box is created
-it is also partitioned into a regular 3d grid of rectangular bricks,
-one per processor, based on the number of processors being used and
-the settings of the :doc:`processors <processors>` command.  The
-partitioning can later be changed by the :doc:`balance <balance>` or
-:doc:`fix balance <fix_balance>` commands.
+----------
 
-If the *xy xz yz* line does not appear, LAMMPS will set up an
-axis-aligned (orthogonal) simulation box.  If the line does appear,
-LAMMPS creates a non-orthogonal simulation domain shaped as a
-parallelepiped with triclinic symmetry.  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 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.
+Header specification of the simulation box size and shape
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-The tilt factors (xy,xz,yz) should not skew the box more than half the
-distance of the corresponding 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.  Simulations with large tilt factors will run inefficiently,
-since they require more ghost atoms and thus more communication.  With
-very large tilt factors, LAMMPS will eventually produce incorrect
-trajectories and stop with errors due to lost atoms or similar.
+The final 8 keywords in the list of header keywords are for simulation
+boxes of 3 kinds which LAMMPS supports:
 
-See the :doc:`Howto triclinic <Howto_triclinic>` page for a
-geometric description of triclinic boxes, as defined by LAMMPS, and
-how to transform these parameters to and from other commonly used
-triclinic representations.
+* orthogonal box = faces are perpendicular to the xyz coordinate axes
+* restricted triclinic box = a parallelepiped defined by 3 edge vectors oriented in a constrained manner
+* general triclinic box = a parallelepiped defined by 3 arbitrary edge vectors
 
-When a triclinic system 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 the case.
+For restricted and general triclinic boxes, see the
+:doc:`Howto_triclinic <Howto_triclinic>` doc page for a fuller
+description than is given here.
 
-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 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
-*triclinic* options.
+The units of the values for all 8 keywords in in distance units; see
+the :doc:`units <units>` command for details.
 
-For 2d simulations, the *zlo zhi* values should be set to bound the z
-coords for atoms that appear in the file; the default of -0.5 0.5 is
-valid if all z coords are 0.0.  For 2d triclinic simulations, the xz
-and yz tilt factors must be 0.0.
+For all 3 kinds of simulation boxes, the system may be periodic or
+non-periodic in any dimension; see the :doc:`boundary <boundary>`
+command.  When the simulation box is created by the read_data command,
+it is also partitioned into a regular 3d grid of subdomains, one per
+processor, based on the number of processors being used and the
+settings of the :doc:`processors <processors>` command.  For each kind
+of simulatino box the subdomains have the same shape as the simulation
+box, i.e. smaller orthogonal bricks for orthogonal boxes, smaller
+tilted bricks for triclinic boxes.  The partitioning can later be
+changed by the :doc:`balance <balance>` or :doc:`fix balance
+<fix_balance>` commands.
+
+For an orthogonal box, only the *xlo xhi*, *ylo yhi*, *zlo zhi*
+keywords are used.  They define the extent of the simulation box in
+each dimension.  The origin (lower left corner) of the orthogonal box
+is at (xlo,ylo,zlo).  The default values for these 3 keywords are -0.5
+and 0.5 for each lo/hi pair.  For a 2d simulation, the zlo and zhi
+values must straddle zero.  The default zlo/zhi values do this, so
+that keyword is not needed in 2d.
+
+For a restricted triclinic box, the *xy xz yz* keyword is used in
+addition to the *xlo xhi*, *ylo yhi*, *zlo zhi* keywords.  The three
+*xy,xz,yz* values can be 0.0 or positive or negative, and are called
+"tilt factors" because they are the amount of displacement applied to
+faces of an orthogonal box to transform it into a restricted triclinic
+parallelepiped.
+
+The :doc:`Howto_triclinic <Howto_triclinic>` doc page discusses the
+tilt factors in detail and explains that the resulting edge vectors of
+the restricted triclinic box are:
+
+* **A** = (xhi-xlo,0,0)
+* **B** = (xy,yhi-ylo,0)
+* **C** = (xz,yz,zhi-zlo)
+
+This restricted form of edge vectors means that **A** is along the
+x-axis, **B** is in the xy plane with a y-component in the +y
+direction, and **C** has a z-component in the +z direction.  The
+origin (lower left corner) of the restricted triclinic box is at
+(xlo,ylo,zlo).
+
+For a 2d simulation, the zlo and zhi values must straddle zero.  The
+default zlo/zhi values do this, so that keyword is not needed in 2d.
+The xz and yz values must also be zero in 2d.  The shape of the 2d
+restricted triclinic simulation box is effectively a parallelogram.
+
+.. note::
+
+   When a restricted triclinic box is used, the simulation domain
+   should normally be periodic in any dimensions that 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 the case.
+
+.. note::
+
+   Normally, the specified tilt factors (xy,xz,yz) should not skew the
+   simulation box by more than half the distance of the corresponding
+   parallel box length for computational efficiency.  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 should be
+   between :math:`-5` and :math:`5`.  LAMMPS will issue a warning if
+   this is not the case.  See the :doc:`Howto_triclinic
+   <Howto_triclinic>` doc page for more details.
+
+.. note::
+
+   If a simulation box is initially orthogonal, but will tilt during a
+   simulation, e.g. via the :doc:`fix deform <fix_deform>` command,
+   then the box should be defined as restricted triclinic with all 3
+   tilt factors = 0.0.  Alternatively, the :doc:`change box
+   <change_box>` command can be used to convert an orthogonal box to a
+   restricted triclinic box.
+
+For a general triclinic box, the *avec*, *bvec*, *cvec*, and *abc
+origin* keywords are used.  The *xlo xhi*, *ylo yhi*, *zlo zhi*, and
+*xy xz yz* keywords are not used.  The first 3 keywords define the 3
+edge vectors **A**, **B**, **C** of a general triclinic box.  They can
+be arbitrary vectors so long as they are distinct, non-zero, and not
+co-planar.  There is no "right-hand rule" requirement that (**A** x
+**B**) point in the direction of **C**.  The origin of the box (origin
+of the 3 edge vectors) is set by the *abc origin* keyword.
+
+The default values for these 4 keywords are as follows:
+
+* avec = (1,0,0)
+* bvec = (0,1,0)
+* cvec = (0,0,1)
+* *abc origin = (0,0,0) for 3d, (0,0,-0.5) for 2d
+
+For 2d simulations, *cvec* = (0,0,1) is required, and the 3rd value of
+*abc origin* must be -0.5.  These are the default values, so the
+*cvec* keyword is not needed in 2d.
+
+.. note::
+
+   LAMMPS allows specification of general triclinic simulation boxes
+   as a convenience for users who may be converting data from
+   solid-state crystallograhic representations for input to LAMMPS.
+   However, as explained on the :doc:`Howto_triclinic
+   <Howto_triclinic>` doc page, internally LAMMPS only uses restricted
+   triclinic simulation boxes.  This means the box and atom
+   information (coordinates, velocities) in the data file are
+   converted from general to restricted triclinic form as soon as the
+   file is read.  The :doc:`Howto_triclinic <Howto_triclinic>` doc
+   page also discusses other LAMMPS commands which can input/output
+   general triclinic representations of the simulation box and
+   per-atom data.
+
+The following explanations apply to all 3 kinds of simulation boxes:
+orthogonal, restricted triclinic, and general triclinic.
 
 If the system is periodic (in a dimension), then atom coordinates can
 be outside the bounds (in that dimension); they will be remapped (in a
@@ -406,7 +486,6 @@ individually back into the principal unit cell in that direction.  This
 operation is equivalent to the behavior of the :doc:`change_box command
 <change_box>` when used to change periodicity.
 
-
 If those atoms with non-zero image flags are involved in bonded
 interactions, this reset can lead to undesired changes, when the image
 flag values differ between the atoms, i.e. the bonded interaction
@@ -440,25 +519,32 @@ needed, so that the image flag would be zero.
    to lose atoms when LAMMPS shrink-wraps the box around the atoms.  The
    read_data command will generate an error in this case.
 
+----------
+
+Meaning of other header keywords
+""""""""""""""""""""""""""""""""
+
 The "extra bond per atom" setting (angle, dihedral, improper) is only
 needed if new bonds (angles, dihedrals, impropers) will be added to
-the system when a simulation runs, e.g. by using the :doc:`fix bond/create <fix_bond_create>` command. Using this header flag
-is deprecated; please use the *extra/bond/per/atom* keyword (and
+the system when a simulation runs, e.g. by using the :doc:`fix
+bond/create <fix_bond_create>` command. Using this header flag is
+deprecated; please use the *extra/bond/per/atom* keyword (and
 correspondingly for angles, dihedrals and impropers) in the read_data
 command instead. Either will pre-allocate space in LAMMPS data
 structures for storing the new bonds (angles, dihedrals, impropers).
 
 The "extra special per atom" setting is typically only needed if new
-bonds/angles/etc will be added to the system, e.g. by using the :doc:`fix bond/create <fix_bond_create>` command.  Or if entire new molecules
-will be added to the system, e.g. by using the
-:doc:`fix deposit <fix_deposit>` or :doc:`fix pour <fix_pour>` commands,
-which will have more special 1-2,1-3,1-4 neighbors than any other
-molecules defined in the data file.  Using this header flag is
-deprecated; please use the *extra/special/per/atom* keyword instead.
-Using this setting will pre-allocate space in the LAMMPS data
-structures for storing these neighbors.  See the
-:doc:`special_bonds <special_bonds>` and :doc:`molecule <molecule>` doc
-pages for more discussion of 1-2,1-3,1-4 neighbors.
+bonds/angles/etc will be added to the system, e.g. by using the
+:doc:`fix bond/create <fix_bond_create>` command.  Or if entire new
+molecules will be added to the system, e.g. by using the :doc:`fix
+deposit <fix_deposit>` or :doc:`fix pour <fix_pour>` commands, which
+will have more special 1-2,1-3,1-4 neighbors than any other molecules
+defined in the data file.  Using this header flag is deprecated;
+please use the *extra/special/per/atom* keyword instead.  Using this
+setting will pre-allocate space in the LAMMPS data structures for
+storing these neighbors.  See the :doc:`special_bonds <special_bonds>`
+and :doc:`molecule <molecule>` doc pages for more discussion of
+1-2,1-3,1-4 neighbors.
 
 .. note::
 
@@ -470,13 +556,13 @@ pages for more discussion of 1-2,1-3,1-4 neighbors.
    If they appear in later data files, they are ignored.
 
 The "ellipsoids" and "lines" and "triangles" and "bodies" settings are
-only used with :doc:`atom_style ellipsoid or line or tri or body <atom_style>` and specify how many of the atoms are
-finite-size ellipsoids or lines or triangles or bodies; the remainder
-are point particles.  See the discussion of ellipsoidflag and the
-*Ellipsoids* section below.  See the discussion of lineflag and the
-*Lines* section below.  See the discussion of triangleflag and the
-*Triangles* section below.  See the discussion of bodyflag and the
-*Bodies* section below.
+only used with :doc:`atom_style ellipsoid or line or tri or body
+<atom_style>` and specify how many of the atoms are finite-size
+ellipsoids or lines or triangles or bodies; the remainder are point
+particles.  See the discussion of ellipsoidflag and the *Ellipsoids*
+section below.  See the discussion of lineflag and the *Lines* section
+below.  See the discussion of triangleflag and the *Triangles* section
+below.  See the discussion of bodyflag and the *Bodies* section below.
 
 .. note::
 
@@ -680,6 +766,16 @@ appended to it, which indicate which image of a periodic simulation
 box the atom is in.  These may be important to include for some kinds
 of analysis.
 
+.. note::
+
+   For orthogonal and restricted and general triclinic simulation
+   boxes, the atom coordinates (x,y,z) listed in this section should
+   be inside the corresponding simulation box.  For general triclinic
+   boxes that means the box defined by the 3 edge vectors specified by
+   the *avec*, *bvec*, *cvec* header keywords.  See the discussion
+   above in the header section about how atom coordinates outside the
+   simulation box are (or are not) remapped to be inside the box.
+
 .. list-table::
 
    * - angle
@@ -773,8 +869,9 @@ The per-atom values have these meanings and units, listed alphabetically:
 The units for these quantities depend on the unit style; see the
 :doc:`units <units>` command for details.
 
-For 2d simulations specify z as 0.0, or a value within the *zlo zhi*
-setting in the data file header.
+For 2d simulations, z must be specified as 0.0.  If the data file is
+created by another program, then z values for a 2d simulation can be
+within epsilon of 0.0, and LAMMPS will force them to zero.
 
 The atom-ID is used to identify the atom throughout the simulation and
 in dump files.  Normally, it is a unique value from 1 to Natoms for
@@ -1513,8 +1610,8 @@ fields:
 
    atom-ID vx vy vz ervel wx wy wz
 
-Translational velocities can also be set by the
-:doc:`velocity <velocity>` command in the input script.
+Translational velocities can also be (re)set by the :doc:`velocity
+<velocity>` command in the input script.
 
 ----------
 

From dec245c67bbe43075aa444831058c9e5d05787db Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Wed, 13 Sep 2023 09:29:56 -0600
Subject: [PATCH 018/149] support for other vector fields in read_data

---
 doc/src/Errors_messages.rst            |  6 -----
 doc/src/Errors_warnings.rst            |  7 ------
 src/DIELECTRIC/atom_vec_dielectric.cpp | 15 ++++++++++++
 src/DIELECTRIC/atom_vec_dielectric.h   |  1 +
 src/DIPOLE/atom_vec_dipole.cpp         | 15 ++++++++++++
 src/DIPOLE/atom_vec_dipole.h           |  1 +
 src/MACHDYN/atom_vec_smd.cpp           |  7 ++++++
 src/SPIN/atom_vec_spin.cpp             | 17 ++++++++++++--
 src/SPIN/atom_vec_spin.h               |  1 +
 src/atom.cpp                           | 14 +++++------
 src/atom.h                             |  3 +--
 src/atom_vec.cpp                       | 32 +++++++++++++++++++++++++-
 src/atom_vec.h                         |  5 +++-
 src/create_atoms.cpp                   |  4 ++--
 src/lmprestart.h                       |  4 ++--
 src/read_data.cpp                      | 10 ++++++--
 16 files changed, 110 insertions(+), 32 deletions(-)

diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst
index bfdba4f6a1..2a146a9184 100644
--- a/doc/src/Errors_messages.rst
+++ b/doc/src/Errors_messages.rst
@@ -7883,12 +7883,6 @@ keyword to allow for additional bonds to be formed
    Fix poems cannot (yet) work with coupled bodies whose joints connect
    the bodies in a tree structure.
 
-*Triclinic box skew is too large*
-   The displacement in a skewed direction must be less than half the box
-   length in that dimension.  E.g. the xy tilt must be between -half and
-   +half of the x box length.  This constraint can be relaxed by using
-   the box tilt command.
-
 *Tried to convert a double to int, but input_double > INT_MAX*
    Self-explanatory.
 
diff --git a/doc/src/Errors_warnings.rst b/doc/src/Errors_warnings.rst
index b0fa2e2173..d244818cc9 100644
--- a/doc/src/Errors_warnings.rst
+++ b/doc/src/Errors_warnings.rst
@@ -752,13 +752,6 @@ This will most likely cause errors in kinetic fluctuations.
    More than the maximum # of neighbors was found multiple times.  This
    was unexpected.
 
-*Triclinic box skew is large*
-   The displacement in a skewed direction is normally required to be less
-   than half the box length in that dimension.  E.g. the xy tilt must be
-   between -half and +half of the x box length.  You have relaxed the
-   constraint using the box tilt command, but the warning means that a
-   LAMMPS simulation may be inefficient as a result.
-
 *Use special bonds = 0,1,1 with bond style fene*
    Most FENE models need this setting for the special_bonds command.
 
diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index 3b25ad4e17..a06b4d599b 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -15,6 +15,7 @@
 
 #include "atom.h"
 #include "citeme.h"
+#include "domain.h"
 #include "error.h"
 #include "force.h"
 #include "pair.h"
@@ -187,6 +188,20 @@ 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]);
 }
 
+/* ----------------------------------------------------------------------
+   convert read_data file info from general to restricted triclinic
+   parent class operates on data from Velocities section of data file
+   child class operates on dipole moment mu
+------------------------------------------------------------------------- */
+
+void AtomVecDielectric::data_general_to_restricted(int nlocal_previous, int nlocal)
+{
+  AtomVec::data_general_to_restricted(nlocal_previous, nlocal);
+
+  for (int i = nlocal_previous; i < nlocal; i++)
+    domain->general_to_restricted_vector(mu[i]);
+}
+
 /* ----------------------------------------------------------------------
    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 28bf7abb33..fefbc99c4f 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.h
+++ b/src/DIELECTRIC/atom_vec_dielectric.h
@@ -35,6 +35,7 @@ class AtomVecDielectric : virtual public AtomVec {
   void grow_pointers() override;
   void create_atom_post(int) override;
   void data_atom_post(int) override;
+  void data_general_to_restricted(int, int);
   void unpack_restart_init(int) override;
   int property_atom(const std::string &) override;
   void pack_property_atom(int, double *, int, int) override;
diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp
index 3f160787b2..5323e33f17 100644
--- a/src/DIPOLE/atom_vec_dipole.cpp
+++ b/src/DIPOLE/atom_vec_dipole.cpp
@@ -14,6 +14,7 @@
 #include "atom_vec_dipole.h"
 
 #include "atom.h"
+#include "domain.h"
 
 #include <cmath>
 
@@ -68,3 +69,17 @@ void AtomVecDipole::data_atom_post(int ilocal)
   double *mu_one = mu[ilocal];
   mu_one[3] = sqrt(mu_one[0] * mu_one[0] + mu_one[1] * mu_one[1] + mu_one[2] * mu_one[2]);
 }
+
+/* ----------------------------------------------------------------------
+   convert read_data file info from general to restricted triclinic
+   parent class operates on data from Velocities section of data file
+   child class operates on mu
+------------------------------------------------------------------------- */
+
+void AtomVecDipole::data_general_to_restricted(int nlocal_previous, int nlocal)
+{
+  AtomVec::data_general_to_restricted(nlocal_previous, nlocal);
+
+  for (int i = nlocal_previous; i < nlocal; i++)
+    domain->general_to_restricted_vector(mu[i]);
+}
diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h
index d2f5746462..d688fd98dd 100644
--- a/src/DIPOLE/atom_vec_dipole.h
+++ b/src/DIPOLE/atom_vec_dipole.h
@@ -30,6 +30,7 @@ class AtomVecDipole : virtual public AtomVec {
 
   void grow_pointers() override;
   void data_atom_post(int) override;
+  void data_general_to_restricted(int, int);
 
  protected:
   double **mu;
diff --git a/src/MACHDYN/atom_vec_smd.cpp b/src/MACHDYN/atom_vec_smd.cpp
index d1bae9ecb7..0f5e7f82f0 100644
--- a/src/MACHDYN/atom_vec_smd.cpp
+++ b/src/MACHDYN/atom_vec_smd.cpp
@@ -156,6 +156,13 @@ void AtomVecSMD::create_atom_post(int ilocal)
 void AtomVecSMD::data_atom_post(int ilocal)
 {
   esph[ilocal] = 0.0;
+
+  // x and x0 are in Atoms section of data file
+  // reset x0 b/c x may have been modified in Atom::data_atoms()
+  //   for PBC, shift, etc
+  // this also means no need for data_general_to_restricted() method
+  //   to rotate x0 for general triclinic
+  
   x0[ilocal][0] = x[ilocal][0];
   x0[ilocal][1] = x[ilocal][1];
   x0[ilocal][2] = x[ilocal][2];
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index 9a7e4c6aac..1ea57516f6 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -1,5 +1,4 @@
 /* ----------------------------------------------------------------------
-
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
    LAMMPS development team: developers@lammps.org
@@ -10,7 +9,6 @@
    the GNU General Public License.
 
    See the README file in the top-level LAMMPS directory.
-
 ------------------------------------------------------------------------- */
 
 /* ------------------------------------------------------------------------
@@ -26,6 +24,7 @@
 #include "atom_vec_spin.h"
 
 #include "atom.h"
+#include "domain.h"
 
 #include <cmath>
 #include <cstring>
@@ -100,3 +99,17 @@ void AtomVecSpin::data_atom_post(int ilocal)
   sp_one[1] *= norm;
   sp_one[2] *= norm;
 }
+
+/* ----------------------------------------------------------------------
+   convert read_data file info from general to restricted triclinic
+   parent class operates on data from Velocities section of data file
+   child class operates on spin vector sp
+------------------------------------------------------------------------- */
+
+void AtomVecSpin::data_general_to_restricted(int nlocal_previous, int nlocal)
+{
+  AtomVec::data_general_to_restricted(nlocal_previous, nlocal);
+
+  for (int i = nlocal_previous; i < nlocal; i++)
+    domain->general_to_restricted_vector(sp[i]);
+}
diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h
index bf11d5856e..effbe232f4 100644
--- a/src/SPIN/atom_vec_spin.h
+++ b/src/SPIN/atom_vec_spin.h
@@ -31,6 +31,7 @@ class AtomVecSpin : virtual public AtomVec {
   void grow_pointers() override;
   void force_clear(int, size_t) override;
   void data_atom_post(int) override;
+  void data_general_to_restricted(int, int);
 
  protected:
   double **sp, **fm, **fm_long;
diff --git a/src/atom.cpp b/src/atom.cpp
index fb444e3e79..4674ded045 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -1039,12 +1039,12 @@ void Atom::deallocate_topology()
 /* ----------------------------------------------------------------------
    unpack N lines from Atom section of data file
    call style-specific routine to parse line
+   triclinic_general = 1 if data file defines a general triclinic box
 ------------------------------------------------------------------------- */
 
 void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
-                      int type_offset, int triclinic_general,
-                      int shiftflag, double *shift,
-                      int labelflag, int *ilabel)
+                      int type_offset, int shiftflag, double *shift,
+                      int labelflag, int *ilabel, int triclinic_general)
 {
   int xptr,iptr;
   imageint imagedata;
@@ -1181,8 +1181,8 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
       xdata[1] = utils::numeric(FLERR,values[xptr+1],false,lmp);
       xdata[2] = utils::numeric(FLERR,values[xptr+2],false,lmp);
 
-      // for 2d simulation, check if z coord is within EPS_ZCOORD of zero
-      //   then set to zero
+      // for 2d simulation:
+      // check if z coord is within EPS_ZCOORD of zero and set to zero
 
       if (dimension == 2) {
         if (fabs(xdata[2]) > EPS_ZCOORD)
@@ -1255,8 +1255,8 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
 /* ----------------------------------------------------------------------
    unpack N lines from Velocity section of data file
    check that atom IDs are > 0 and <= map_tag_max
-   call style-specific routine to parse line
-------------------------------------------------------------------------- */
+   call style-specific routine to parse line-
+------------------------------------------------------------------------ */
 
 void Atom::data_vels(int n, char *buf, tagint id_offset)
 {
diff --git a/src/atom.h b/src/atom.h
index cf5fa10814..5c4ad80e62 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -328,8 +328,7 @@ class Atom : protected Pointers {
 
   void deallocate_topology();
 
-  void data_atoms(int, char *, tagint, tagint, int, int,
-                  int, double *, int, int *);
+  void data_atoms(int, char *, tagint, tagint, int, int, double *, int, int *, int);
   void data_vels(int, char *, tagint);
   void data_bonds(int, char *, int *, tagint, int, int, int *);
   void data_angles(int, char *, int *, tagint, int, int, int *);
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index bfda951823..d8684aaf94 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -1656,6 +1656,7 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std:
 {
   int m, n, datatype, cols;
   void *pdata;
+  double vector[3];
 
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
@@ -1684,7 +1685,7 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std:
           ivalue += cols;
           continue;
         }
-        for (m = 0; m < cols; m++)
+        for (m = 0; m < cols; m++)                                      \
           array[nlocal][m] = utils::numeric(FLERR, values[ivalue++], true, lmp);
       }
     } else if (datatype == Atom::INT) {
@@ -2221,6 +2222,35 @@ void AtomVec::write_improper(FILE *fp, int n, tagint **buf, int index)
   }
 }
 
+/* ----------------------------------------------------------------------
+   convert read_data file info from general to restricted triclinic
+   parent class only operates on data from Velocities section of data file
+   child classes operate on all other data: Atoms, Ellipsoids, Lines, Triangles, etc
+------------------------------------------------------------------------- */
+
+void AtomVec::data_general_to_restricted(int nlocal_previous, int nlocal)
+{
+  int datatype, cols;
+  void *pdata;
+
+  for (int n = 1; n < ndata_vel; n++) {
+    pdata = mdata_vel.pdata[n];
+    datatype = mdata_vel.datatype[n];
+    cols = mdata_vel.cols[n];
+
+    // operate on v, omega, angmom
+    // no other read_data atom fields are Nx3 double arrays
+    
+    if (datatype == Atom::DOUBLE) {
+      if (cols == 3) {
+        double **array = *((double ***) pdata);
+        for (int i = nlocal_previous; i < nlocal; i++)
+          domain->general_to_restricted_vector(array[i]);
+      }
+    }
+  }
+}
+
 /* ----------------------------------------------------------------------
    return # of bytes of allocated memory
 ------------------------------------------------------------------------- */
diff --git a/src/atom_vec.h b/src/atom_vec.h
index a4db054752..b0c77635f8 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -123,7 +123,8 @@ class AtomVec : protected Pointers {
   virtual void create_atom(int, double *);
   virtual void create_atom_post(int) {}
 
-  virtual void data_atom(double *, imageint, const std::vector<std::string> &, std::string &);
+  virtual void data_atom(double *, imageint, const std::vector<std::string> &,
+                         std::string &);
   virtual void data_atom_post(int) {}
   virtual void data_atom_bonus(int, const std::vector<std::string> &) {}
   virtual void data_body(int, int, int, int *, double *) {}
@@ -151,6 +152,8 @@ class AtomVec : protected Pointers {
   virtual int pack_data_bonus(double *, int) { return 0; }
   virtual void write_data_bonus(FILE *, int, double *, int) {}
 
+  virtual void data_general_to_restricted(int, int);
+
   virtual int property_atom(const std::string &) { return -1; }
   virtual void pack_property_atom(int, double *, int, int) {}
 
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index 0a8c462688..fb9b83413f 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -1376,8 +1376,8 @@ void CreateAtoms::loop_lattice(int action)
           domain->lattice->lattice2box(x[0], x[1], x[2]);
 
           // convert from general to restricted triclinic coords
-          // for 2d simulation, check if z coord is within EPS_ZCOORD of zero
-          //   then set to zero
+          // for 2d simulation:
+          // check if z coord is within EPS_ZCOORD of zero and set to zero
 
           if (triclinic_general) {
             domain->general_to_restricted_coords(x);
diff --git a/src/lmprestart.h b/src/lmprestart.h
index b3982ac8c1..2ed1d7db11 100644
--- a/src/lmprestart.h
+++ b/src/lmprestart.h
@@ -29,7 +29,6 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
      NDIHEDRALS,NDIHEDRALTYPES,DIHEDRAL_PER_ATOM,
      NIMPROPERS,NIMPROPERTYPES,IMPROPER_PER_ATOM,
      TRICLINIC,BOXLO,BOXHI,XY,XZ,YZ,
-     TRICLINIC_GENERAL,ROTATE_G2R,ROTATE_R2G,
      SPECIAL_LJ,SPECIAL_COUL,
      MASS,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER,
      MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
@@ -38,7 +37,8 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
      COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,
      EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,
      EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL,
-     NELLIPSOIDS,NLINES,NTRIS,NBODIES,ATIME,ATIMESTEP,LABELMAP};
+     NELLIPSOIDS,NLINES,NTRIS,NBODIES,ATIME,ATIMESTEP,LABELMAP,
+     TRICLINIC_GENERAL,ROTATE_G2R,ROTATE_R2G};
 
 #define LB_FACTOR 1.1
 
diff --git a/src/read_data.cpp b/src/read_data.cpp
index c59bec7476..219a361584 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -1062,6 +1062,12 @@ void ReadData::command(int narg, char **arg)
     atom->avec->grow(atom->nmax);
   }
 
+  // if general triclinic, perform general to restricted rotation operation
+  //   on any quantities read from data file which require it
+
+  if (triclinic_general)
+    atom->avec->data_general_to_restricted(nlocal_previous, atom->nlocal);
+
   // init per-atom fix/compute/variable values for created atoms
 
   atom->data_fix_compute_variable(nlocal_previous, atom->nlocal);
@@ -1518,8 +1524,8 @@ void ReadData::atoms()
     if (eof) error->all(FLERR, "Unexpected end of data file");
     if (tlabelflag && !lmap->is_complete(Atom::ATOM))
       error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
-    atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset, triclinic_general,
-                     shiftflag, shift, tlabelflag, lmap->lmap2lmap.atom);
+    atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset, 
+                     shiftflag, shift, tlabelflag, lmap->lmap2lmap.atom, triclinic_general);
     nread += nchunk;
   }
 

From c7e794146f9cd04d3e5b2a57bb7e5dc096547a08 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Wed, 13 Sep 2023 10:03:05 -0600
Subject: [PATCH 019/149] initial support for write_data

---
 src/DIELECTRIC/atom_vec_dielectric.cpp |   4 +-
 src/DIELECTRIC/atom_vec_dielectric.h   |   2 +-
 src/MACHDYN/atom_vec_smd.cpp           |   2 +-
 src/atom.cpp                           |   2 +
 src/atom_vec.cpp                       | 102 ++++++++++++++++++++++++-
 src/atom_vec.h                         |   9 ++-
 src/read_data.cpp                      |   2 +-
 src/write_data.cpp                     |  33 +++-----
 8 files changed, 124 insertions(+), 32 deletions(-)

diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index a06b4d599b..735d770b04 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -194,9 +194,9 @@ void AtomVecDielectric::data_atom_post(int ilocal)
    child class operates on dipole moment mu
 ------------------------------------------------------------------------- */
 
-void AtomVecDielectric::data_general_to_restricted(int nlocal_previous, int nlocal)
+void AtomVecDielectric::read_data_general_to_restricted(int nlocal_previous, int nlocal)
 {
-  AtomVec::data_general_to_restricted(nlocal_previous, nlocal);
+  AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
 
   for (int i = nlocal_previous; i < nlocal; i++)
     domain->general_to_restricted_vector(mu[i]);
diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h
index fefbc99c4f..8bef111cb4 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.h
+++ b/src/DIELECTRIC/atom_vec_dielectric.h
@@ -35,7 +35,7 @@ class AtomVecDielectric : virtual public AtomVec {
   void grow_pointers() override;
   void create_atom_post(int) override;
   void data_atom_post(int) override;
-  void data_general_to_restricted(int, int);
+  void read_data_general_to_restricted(int, int);
   void unpack_restart_init(int) override;
   int property_atom(const std::string &) override;
   void pack_property_atom(int, double *, int, int) override;
diff --git a/src/MACHDYN/atom_vec_smd.cpp b/src/MACHDYN/atom_vec_smd.cpp
index 0f5e7f82f0..27f23c5362 100644
--- a/src/MACHDYN/atom_vec_smd.cpp
+++ b/src/MACHDYN/atom_vec_smd.cpp
@@ -160,7 +160,7 @@ void AtomVecSMD::data_atom_post(int ilocal)
   // x and x0 are in Atoms section of data file
   // reset x0 b/c x may have been modified in Atom::data_atoms()
   //   for PBC, shift, etc
-  // this also means no need for data_general_to_restricted() method
+  // this also means no need for read_data_general_to_restricted() method
   //   to rotate x0 for general triclinic
   
   x0[ilocal][0] = x[ilocal][0];
diff --git a/src/atom.cpp b/src/atom.cpp
index 4674ded045..7f472e44f4 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -1191,6 +1191,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
       }
       
       // convert atom coords from general triclinic to restricted triclinic
+      // so can decide which proc owns the atom
       
       if (triclinic_general) domain->general_to_restricted_coords(xdata);
 
@@ -1216,6 +1217,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
       if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
           coord[1] >= sublo[1] && coord[1] < subhi[1] &&
           coord[2] >= sublo[2] && coord[2] < subhi[2]) {
+        
         avec->data_atom(xdata,imagedata,values,typestr);
         typestr = utils::utf8_subst(typestr);
         if (id_offset) tag[nlocal-1] += id_offset;
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index d8684aaf94..f7a0f6f566 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -68,6 +68,9 @@ AtomVec::AtomVec(LAMMPS *lmp) : Pointers(lmp)
   image = nullptr;
   x = v = f = nullptr;
 
+  x_hold = nullptr;
+  v_hold = omega_hold = angmom_hold = nullptr;
+  
   threads = nullptr;
 }
 
@@ -2223,12 +2226,12 @@ void AtomVec::write_improper(FILE *fp, int n, tagint **buf, int index)
 }
 
 /* ----------------------------------------------------------------------
-   convert read_data file info from general to restricted triclinic
+   convert info input by read_data from general to restricted triclinic
    parent class only operates on data from Velocities section of data file
    child classes operate on all other data: Atoms, Ellipsoids, Lines, Triangles, etc
 ------------------------------------------------------------------------- */
 
-void AtomVec::data_general_to_restricted(int nlocal_previous, int nlocal)
+void AtomVec::read_data_general_to_restricted(int nlocal_previous, int nlocal)
 {
   int datatype, cols;
   void *pdata;
@@ -2239,7 +2242,7 @@ void AtomVec::data_general_to_restricted(int nlocal_previous, int nlocal)
     cols = mdata_vel.cols[n];
 
     // operate on v, omega, angmom
-    // no other read_data atom fields are Nx3 double arrays
+    // no other read_data Velocities fields are Nx3 double arrays
     
     if (datatype == Atom::DOUBLE) {
       if (cols == 3) {
@@ -2251,6 +2254,99 @@ void AtomVec::data_general_to_restricted(int nlocal_previous, int nlocal)
   }
 }
 
+/* ----------------------------------------------------------------------
+   convert info output by write_data from restricted to general triclinic
+   parent class only operates on x and data from Velocities section of data file
+   child classes operate on all other data: Atoms, Ellipsoids, Lines, Triangles, etc
+------------------------------------------------------------------------- */
+
+void AtomVec::write_data_restricted_to_general()
+{
+  int datatype, cols;
+  void *pdata;
+
+  int nlocal = atom->nlocal;
+
+  memory->create(x_hold,nlocal,3,"atomvec:x_hold");
+  if (nlocal) memcpy(&x_hold[0][0],&x[0][0],3*nlocal*sizeof(double));
+  for (int i = 0; i < nlocal; i++)
+    domain->restricted_to_general_coords(x[i]);
+
+  double **omega = atom->omega;
+  double **angmom = atom->angmom;
+
+  for (int n = 1; n < ndata_vel; n++) {
+    pdata = mdata_vel.pdata[n];
+    datatype = mdata_vel.datatype[n];
+    cols = mdata_vel.cols[n];
+
+    // operate on v, omega, angmom
+    // no other write_data Velocities fields are Nx3 double arrays
+    
+    if (datatype == Atom::DOUBLE) {
+      if (cols == 3) {
+        double **array = *((double ***) pdata);
+
+        if (array == v) {
+          memory->create(v_hold,nlocal,3,"atomvec:v_hold");
+          if (nlocal) memcpy(&v_hold[0][0],&v[0][0],3*nlocal*sizeof(double));
+          for (int i = 0; i < nlocal; i++)
+            domain->restricted_to_general_vector(v[i]);
+        } else if (array == omega) {
+          memory->create(omega_hold,nlocal,3,"atomvec:omega_hold");
+          if (nlocal) memcpy(&omega_hold[0][0],&omega[0][0],3*nlocal*sizeof(double));
+          for (int i = 0; i < nlocal; i++)
+            domain->restricted_to_general_vector(omega[i]);
+        } else if (array == angmom) {
+          memory->create(angmom_hold,nlocal,3,"atomvec:angmom_hold");
+          if (nlocal) memcpy(&angmom_hold[0][0],&angmom[0][0],3*nlocal*sizeof(double));
+          for (int i = 0; i < nlocal; i++)
+            domain->restricted_to_general_vector(angmom[i]);
+        }
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   restore info output by write_data to restricted triclinic
+   original data is in "hold" arrays
+   parent class only operates on x and data from Velocities section of data file
+   child classes operate on all other data: Atoms, Ellipsoids, Lines, Triangles, etc
+------------------------------------------------------------------------- */
+
+void AtomVec::write_data_restore_restricted()
+{
+  int nlocal = atom->nlocal;
+
+  if (x_hold) {
+    memcpy(&x[0][0],&x_hold[0][0],3*nlocal*sizeof(double));
+    memory->destroy(x_hold);
+    x_hold = nullptr;
+  }
+  
+  // operate on v, omega, angmom
+  // no other write_data Velocities fields are Nx3 double arrays
+  
+  if (v_hold) {
+    memcpy(&v[0][0],&v_hold[0][0],3*nlocal*sizeof(double));
+    memory->destroy(v_hold);
+    v_hold = nullptr;
+  }
+
+  if (omega_hold) {
+    memcpy(&atom->omega[0][0],&omega_hold[0][0],3*nlocal*sizeof(double));
+    memory->destroy(omega_hold);
+    omega_hold = nullptr;
+  }
+  
+  if (angmom_hold) {
+    memcpy(&atom->angmom[0][0],&angmom_hold[0][0],3*nlocal*sizeof(double));
+    memory->destroy(angmom_hold);
+    angmom_hold = nullptr;
+  }
+}
+
 /* ----------------------------------------------------------------------
    return # of bytes of allocated memory
 ------------------------------------------------------------------------- */
diff --git a/src/atom_vec.h b/src/atom_vec.h
index b0c77635f8..55fe7e2f7d 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -152,7 +152,9 @@ class AtomVec : protected Pointers {
   virtual int pack_data_bonus(double *, int) { return 0; }
   virtual void write_data_bonus(FILE *, int, double *, int) {}
 
-  virtual void data_general_to_restricted(int, int);
+  virtual void read_data_general_to_restricted(int, int);
+  virtual void write_data_restricted_to_general();
+  virtual void write_data_restore_restricted();
 
   virtual int property_atom(const std::string &) { return -1; }
   virtual void pack_property_atom(int, double *, int, int) {}
@@ -171,6 +173,11 @@ class AtomVec : protected Pointers {
   imageint *image;
   double **x, **v, **f;
 
+  // copies of original unrotated fields for write_data for general triclinic
+  
+  double **x_hold;     
+  double **v_hold, **omega_hold, **angmom_hold;
+
   // standard list of peratom fields always operated on by different methods
   // common to all styles, so not listed in field strings
 
diff --git a/src/read_data.cpp b/src/read_data.cpp
index 219a361584..ab3876a25e 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -1066,7 +1066,7 @@ void ReadData::command(int narg, char **arg)
   //   on any quantities read from data file which require it
 
   if (triclinic_general)
-    atom->avec->data_general_to_restricted(nlocal_previous, atom->nlocal);
+    atom->avec->read_data_general_to_restricted(nlocal_previous, atom->nlocal);
 
   // init per-atom fix/compute/variable values for created atoms
 
diff --git a/src/write_data.cpp b/src/write_data.cpp
index 960a4ff1cf..49e041b6ce 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -97,7 +97,7 @@ void WriteData::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"nofix") == 0) {
       fixflag = 0;
       iarg++;
-    } else if (strcmp(arg[iarg],"triclinic") == 0) {
+    } else if (strcmp(arg[iarg],"triclinic/general") == 0) {
       triclinic_general = 1;
       iarg++;
     } else if (strcmp(arg[iarg],"nolabelmap") == 0) {
@@ -213,32 +213,14 @@ void WriteData::write(const std::string &file)
     if (coeffflag) force_fields();
   }
 
-  // per atom info in Atoms and Velocities sections
   // if general triclinic:
-  //   save restricted triclinic atom coords
-  //   transform atom coords from restricted to general
-  //   restore saved atom coords after output
+  // reset internal per-atom data that needs rotation
+
+  atom->avec->write_data_restricted_to_general();
   
-  double **xstore = nullptr;
-  
-  if (triclinic_general) {
-    double **x = atom->x;
-    int nlocal = atom->nlocal;
-    memory->create(xstore,nlocal,3,"write_data:xstore");
-    if (nlocal) memcpy(&xstore[0][0],&x[0][0],3*nlocal*sizeof(double));
-    for (int i = 0; i < nlocal; i++)
-      domain->restricted_to_general_coords(x[i]);
-  }
+  // per atom info in Atoms and Velocities sections
   
   if (natoms) atoms();
-
-  if (triclinic_general) {
-    double **x = atom->x;
-    int nlocal = atom->nlocal;
-    if (nlocal) memcpy(&x[0][0],&xstore[0][0],3*nlocal*sizeof(double));
-    memory->destroy(xstore);
-  }
-
   if (natoms) velocities();
 
   // molecular topology info if defined
@@ -265,6 +247,11 @@ void WriteData::write(const std::string &file)
       if (ifix->wd_section)
         for (int m = 0; m < ifix->wd_section; m++) fix(ifix,m);
 
+  // if general triclinic:
+  // restore internal per-atom data that was rotated
+
+  atom->avec->write_data_restore_restricted();
+  
   // close data file
 
   if (me == 0) fclose(fp);

From e5f3fcbbf41e47decbce9deed926d4dde1bd2fd8 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Wed, 13 Sep 2023 13:29:37 -0600
Subject: [PATCH 020/149] more work on read_data and write_data

---
 src/DIELECTRIC/atom_vec_dielectric.cpp | 39 ++++++++++++
 src/DIELECTRIC/atom_vec_dielectric.h   |  5 ++
 src/DIPOLE/atom_vec_dipole.cpp         | 45 ++++++++++++-
 src/DIPOLE/atom_vec_dipole.h           |  5 +-
 src/MACHDYN/atom_vec_smd.cpp           | 41 ++++++++++++
 src/MACHDYN/atom_vec_smd.h             |  4 ++
 src/SPIN/atom_vec_spin.cpp             | 43 ++++++++++++-
 src/SPIN/atom_vec_spin.h               |  5 +-
 src/atom_vec_body.cpp                  | 88 ++++++++++++++++++++++++++
 src/atom_vec_body.h                    |  5 ++
 src/atom_vec_ellipsoid.cpp             | 87 +++++++++++++++++++++++++
 src/atom_vec_ellipsoid.h               |  5 ++
 src/atom_vec_line.cpp                  | 23 +++++++
 src/atom_vec_line.h                    |  1 +
 src/atom_vec_tri.cpp                   | 86 +++++++++++++++++++++++++
 src/atom_vec_tri.h                     |  5 ++
 src/domain.cpp                         | 14 ++--
 src/domain.h                           |  1 +
 18 files changed, 488 insertions(+), 14 deletions(-)

diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index 735d770b04..516c08bd98 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -18,6 +18,7 @@
 #include "domain.h"
 #include "error.h"
 #include "force.h"
+#include "memory.h"
 #include "pair.h"
 #include "pair_hybrid.h"
 
@@ -51,6 +52,8 @@ AtomVecDielectric::AtomVecDielectric(LAMMPS *_lmp) : AtomVec(_lmp)
   atom->molecule_flag = atom->q_flag = atom->mu_flag = 1;
   atom->dielectric_flag = 1;
 
+  mu_hold = nullptr;
+
   // strings with peratom variables to include in each AtomVec method
   // strings cannot contain fields in corresponding AtomVec default strings
   // order of fields in a string does not matter
@@ -202,6 +205,42 @@ void AtomVecDielectric::read_data_general_to_restricted(int nlocal_previous, int
     domain->general_to_restricted_vector(mu[i]);
 }
 
+/* ----------------------------------------------------------------------
+   convert info output by write_data from restricted to general triclinic
+   parent class operates on x and data from Velocities section of data file
+   child class operates on dipole momemt mu
+------------------------------------------------------------------------- */
+
+void AtomVecDielectric::write_data_restricted_to_general()
+{
+  AtomVec::write_data_restricted_to_general();
+
+  int nlocal = atom->nlocal;
+  memory->create(mu_hold,nlocal,3,"atomvec:mu_hold");
+  if (nlocal) memcpy(&mu_hold[0][0],&mu[0][0],3*nlocal*sizeof(double));
+  for (int i = 0; i < nlocal; i++)
+    domain->restricted_to_general_vector(mu[i]);
+}
+
+/* ----------------------------------------------------------------------
+   restore info output by write_data to restricted triclinic
+   original data is in "hold" arrays
+   parent class operates on x and data from Velocities section of data file
+   child class operates on dipole moment mu
+------------------------------------------------------------------------- */
+
+void AtomVecDielectric::write_data_restore_restricted()
+{
+  AtomVec::write_data_restore_restricted();
+
+  if (!mu_hold) return;
+  
+  int nlocal = atom->nlocal;
+  memcpy(&mu[0][0],&mu_hold[0][0],3*nlocal*sizeof(double));
+  memory->destroy(mu_hold);
+  mu_hold = nullptr;
+}
+
 /* ----------------------------------------------------------------------
    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 8bef111cb4..b6b7ebd676 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.h
+++ b/src/DIELECTRIC/atom_vec_dielectric.h
@@ -36,6 +36,9 @@ class AtomVecDielectric : virtual public AtomVec {
   void create_atom_post(int) override;
   void data_atom_post(int) override;
   void read_data_general_to_restricted(int, int);
+  void write_data_restricted_to_general();
+  void write_data_restore_restricted();
+
   void unpack_restart_init(int) override;
   int property_atom(const std::string &) override;
   void pack_property_atom(int, double *, int, int) override;
@@ -49,6 +52,8 @@ class AtomVecDielectric : virtual public AtomVec {
 
   double **mu;
   double *area, *ed, *em, *epsilon, *curvature, *q_scaled;
+
+  double **mu_hold;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp
index 5323e33f17..025624c6c0 100644
--- a/src/DIPOLE/atom_vec_dipole.cpp
+++ b/src/DIPOLE/atom_vec_dipole.cpp
@@ -15,6 +15,7 @@
 
 #include "atom.h"
 #include "domain.h"
+#include "memory.h"
 
 #include <cmath>
 
@@ -28,6 +29,8 @@ AtomVecDipole::AtomVecDipole(LAMMPS *lmp) : AtomVec(lmp)
   mass_type = PER_TYPE;
 
   atom->q_flag = atom->mu_flag = 1;
+  
+  mu_hold = nullptr;
 
   // strings with peratom variables to include in each AtomVec method
   // strings cannot contain fields in corresponding AtomVec default strings
@@ -73,13 +76,49 @@ void AtomVecDipole::data_atom_post(int ilocal)
 /* ----------------------------------------------------------------------
    convert read_data file info from general to restricted triclinic
    parent class operates on data from Velocities section of data file
-   child class operates on mu
+   child class operates on dipole moment mu
 ------------------------------------------------------------------------- */
 
-void AtomVecDipole::data_general_to_restricted(int nlocal_previous, int nlocal)
+void AtomVecDipole::read_data_general_to_restricted(int nlocal_previous, int nlocal)
 {
-  AtomVec::data_general_to_restricted(nlocal_previous, nlocal);
+  AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
 
   for (int i = nlocal_previous; i < nlocal; i++)
     domain->general_to_restricted_vector(mu[i]);
 }
+
+/* ----------------------------------------------------------------------
+   convert info output by write_data from restricted to general triclinic
+   parent class operates on x and data from Velocities section of data file
+   child class operates on dipole momemt mu
+------------------------------------------------------------------------- */
+
+void AtomVecDipole::write_data_restricted_to_general()
+{
+  AtomVec::write_data_restricted_to_general();
+
+  int nlocal = atom->nlocal;
+  memory->create(mu_hold,nlocal,3,"atomvec:mu_hold");
+  if (nlocal) memcpy(&mu_hold[0][0],&mu[0][0],3*nlocal*sizeof(double));
+  for (int i = 0; i < nlocal; i++)
+    domain->restricted_to_general_vector(mu[i]);
+}
+
+/* ----------------------------------------------------------------------
+   restore info output by write_data to restricted triclinic
+   original data is in "hold" arrays
+   parent class operates on x and data from Velocities section of data file
+   child class operates on dipole moment mu
+------------------------------------------------------------------------- */
+
+void AtomVecDipole::write_data_restore_restricted()
+{
+  AtomVec::write_data_restore_restricted();
+
+  if (!mu_hold) return;
+  
+  int nlocal = atom->nlocal;
+  memcpy(&mu[0][0],&mu_hold[0][0],3*nlocal*sizeof(double));
+  memory->destroy(mu_hold);
+  mu_hold = nullptr;
+}
diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h
index d688fd98dd..1f6d6fe2be 100644
--- a/src/DIPOLE/atom_vec_dipole.h
+++ b/src/DIPOLE/atom_vec_dipole.h
@@ -30,10 +30,13 @@ class AtomVecDipole : virtual public AtomVec {
 
   void grow_pointers() override;
   void data_atom_post(int) override;
-  void data_general_to_restricted(int, int);
+  void read_data_general_to_restricted(int, int);
+  void write_data_restricted_to_general();
+  void write_data_restore_restricted();
 
  protected:
   double **mu;
+  double **mu_hold;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/MACHDYN/atom_vec_smd.cpp b/src/MACHDYN/atom_vec_smd.cpp
index 27f23c5362..5ba2c01038 100644
--- a/src/MACHDYN/atom_vec_smd.cpp
+++ b/src/MACHDYN/atom_vec_smd.cpp
@@ -25,6 +25,8 @@
 #include "atom_vec_smd.h"
 
 #include "atom.h"
+#include "domain.h"
+#include "memory.h"
 
 #include <cstring>
 
@@ -57,6 +59,8 @@ AtomVecSMD::AtomVecSMD(LAMMPS *lmp) : AtomVec(lmp)
   atom->damage_flag = 1;
   atom->eff_plastic_strain_rate_flag = 1;
 
+  x0_hold = nullptr;
+  
   // strings with peratom variables to include in each AtomVec method
   // strings cannot contain fields in corresponding AtomVec default strings
   // order of fields in a string does not matter
@@ -184,3 +188,40 @@ void AtomVecSMD::data_atom_post(int ilocal)
   smd_data_9[ilocal][4] = 1.0;    // yy
   smd_data_9[ilocal][8] = 1.0;    // zz
 }
+
+/* ----------------------------------------------------------------------
+   convert info output by write_data from restricted to general triclinic
+   parent class operates on x and data from Velocities section of data file
+   child class operates on original coords x0
+------------------------------------------------------------------------- */
+
+void AtomVecSMD::write_data_restricted_to_general()
+{
+  AtomVec::write_data_restricted_to_general();
+
+  int nlocal = atom->nlocal;
+  memory->create(x0_hold,nlocal,3,"atomvec:x0_hold");
+  if (nlocal) memcpy(&x0_hold[0][0],&x0[0][0],3*nlocal*sizeof(double));
+  for (int i = 0; i < nlocal; i++)
+    domain->restricted_to_general_coords(x0[i]);
+
+}
+
+/* ----------------------------------------------------------------------
+   restore info output by write_data to restricted triclinic
+   original data is in "hold" arrays
+   parent class operates on x and data from Velocities section of data file
+   child class operates on original coords x0
+------------------------------------------------------------------------- */
+
+void AtomVecSMD::write_data_restore_restricted()
+{
+  AtomVec::write_data_restore_restricted();
+
+  if (!x0_hold) return;
+
+  int nlocal = atom->nlocal;
+  memcpy(&x0[0][0],&x0_hold[0][0],3*nlocal*sizeof(double));
+  memory->destroy(x0_hold);
+  x0_hold = nullptr;
+}
diff --git a/src/MACHDYN/atom_vec_smd.h b/src/MACHDYN/atom_vec_smd.h
index 6ca7f08b4d..322136ebd3 100644
--- a/src/MACHDYN/atom_vec_smd.h
+++ b/src/MACHDYN/atom_vec_smd.h
@@ -43,12 +43,16 @@ class AtomVecSMD : virtual public AtomVec {
   void force_clear(int, size_t) override;
   void create_atom_post(int) override;
   void data_atom_post(int) override;
+  void write_data_restricted_to_general();
+  void write_data_restore_restricted();
 
  private:
   tagint *molecule;
   double *esph, *desph, *vfrac, *rmass, *radius, *contact_radius;
   double *eff_plastic_strain, *eff_plastic_strain_rate, *damage;
   double **x0, **smd_data_9, **smd_stress, **vest;
+
+  double **x0_hold;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index 1ea57516f6..a68a59ef38 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -25,6 +25,7 @@
 
 #include "atom.h"
 #include "domain.h"
+#include "memory.h"
 
 #include <cmath>
 #include <cstring>
@@ -41,6 +42,8 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
 
   atom->sp_flag = 1;
 
+  sp_hold = nullptr;
+  
   // strings with peratom variables to include in each AtomVec method
   // strings cannot contain fields in corresponding AtomVec default strings
   // order of fields in a string does not matter
@@ -106,10 +109,46 @@ void AtomVecSpin::data_atom_post(int ilocal)
    child class operates on spin vector sp
 ------------------------------------------------------------------------- */
 
-void AtomVecSpin::data_general_to_restricted(int nlocal_previous, int nlocal)
+void AtomVecSpin::read_data_general_to_restricted(int nlocal_previous, int nlocal)
 {
-  AtomVec::data_general_to_restricted(nlocal_previous, nlocal);
+  AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
 
   for (int i = nlocal_previous; i < nlocal; i++)
     domain->general_to_restricted_vector(sp[i]);
 }
+
+/* ----------------------------------------------------------------------
+   convert info output by write_data from restricted to general triclinic
+   parent class operates on x and data from Velocities section of data file
+   child class operates on spin vector sp
+------------------------------------------------------------------------- */
+
+void AtomVecSpin::write_data_restricted_to_general()
+{
+  AtomVec::write_data_restricted_to_general();
+
+  int nlocal = atom->nlocal;
+  memory->create(sp_hold,nlocal,3,"atomvec:sp_hold");
+  if (nlocal) memcpy(&sp_hold[0][0],&sp[0][0],3*nlocal*sizeof(double));
+  for (int i = 0; i < nlocal; i++)
+    domain->restricted_to_general_vector(sp[i]);
+}
+
+/* ----------------------------------------------------------------------
+   restore info output by write_data to restricted triclinic
+   original data is in "hold" arrays
+   parent class operates on x and data from Velocities section of data file
+   child class operates on spin vector sp
+------------------------------------------------------------------------- */
+
+void AtomVecSpin::write_data_restore_restricted()
+{
+  AtomVec::write_data_restore_restricted();
+
+  if (!sp_hold) return;
+  
+  int nlocal = atom->nlocal;
+  memcpy(&sp[0][0],&sp_hold[0][0],3*nlocal*sizeof(double));
+  memory->destroy(sp_hold);
+  sp_hold = nullptr;
+}
diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h
index effbe232f4..93bbc82ab8 100644
--- a/src/SPIN/atom_vec_spin.h
+++ b/src/SPIN/atom_vec_spin.h
@@ -31,10 +31,13 @@ class AtomVecSpin : virtual public AtomVec {
   void grow_pointers() override;
   void force_clear(int, size_t) override;
   void data_atom_post(int) override;
-  void data_general_to_restricted(int, int);
+  void read_data_general_to_restricted(int, int);
+  void write_data_restricted_to_general();
+  void write_data_restore_restricted();
 
  protected:
   double **sp, **fm, **fm_long;
+  double **sp_hold;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index 538e9783df..7721e1540b 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -16,8 +16,10 @@
 
 #include "atom.h"
 #include "body.h"
+#include "domain.h"
 #include "error.h"
 #include "fix.h"
+#include "math_extra.h"
 #include "memory.h"
 #include "modify.h"
 #include "my_pool_chunk.h"
@@ -51,6 +53,8 @@ AtomVecBody::AtomVecBody(LAMMPS *lmp) : AtomVec(lmp)
   nlocal_bonus = nghost_bonus = nmax_bonus = 0;
   bonus = nullptr;
 
+  quat_hold = nullptr;
+
   bptr = nullptr;
 
   if (sizeof(double) == sizeof(int))
@@ -547,6 +551,90 @@ void AtomVecBody::data_atom_post(int ilocal)
   angmom[ilocal][2] = 0.0;
 }
 
+/* ----------------------------------------------------------------------
+   convert read_data file info from general to restricted triclinic
+   parent class operates on data from Velocities section of data file
+   child class operates on bonus quat
+------------------------------------------------------------------------- */
+
+void AtomVecBody::read_data_general_to_restricted(int nlocal_previous, int nlocal)
+{
+  AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
+
+  double quat[4];
+  double *bquat;
+  
+  for (int i = nlocal_previous; i < nlocal; i++) {
+    if (body[i] < 0) continue;
+    bquat = bonus[body[i]].quat;
+    MathExtra::quatquat(domain->quat_g2r,bquat,quat);
+    bquat[0] = quat[0];
+    bquat[1] = quat[1];
+    bquat[2] = quat[2];
+    bquat[3] = quat[3];
+    MathExtra::qnormalize(bquat);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   convert info output by write_data from restricted to general triclinic
+   parent class operates on x and data from Velocities section of data file
+   child class operates on bonus quat
+------------------------------------------------------------------------- */
+
+void AtomVecBody::write_data_restricted_to_general()
+{
+  AtomVec::write_data_restricted_to_general();
+
+  double quat[4],quat_r2g[4];
+  double *bquat;
+  
+  memory->create(quat_hold,nlocal_bonus,4,"atomvec:quat_hold");
+  MathExtra::qconjugate(domain->quat_g2r,quat_r2g);
+  
+  for (int i = 0; i < nlocal_bonus; i++) {
+    bquat = bonus[i].quat;
+    quat_hold[i][0] = bquat[0];
+    quat_hold[i][1] = bquat[1];
+    quat_hold[i][2] = bquat[2];
+    quat_hold[i][3] = bquat[3];
+
+    MathExtra::quatquat(quat_r2g,bquat,quat);
+    bquat[0] = quat[0];
+    bquat[1] = quat[1];
+    bquat[2] = quat[2];
+    bquat[3] = quat[3];
+    MathExtra::qnormalize(bquat);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   restore info output by write_data to restricted triclinic
+   original data is in "hold" arrays
+   parent class operates on x and data from Velocities section of data file
+   child class operates on bonus quat
+------------------------------------------------------------------------- */
+
+void AtomVecBody::write_data_restore_restricted()
+{
+  AtomVec::write_data_restore_restricted();
+
+  if (!quat_hold) return;
+
+  double *bquat;
+  
+  for (int i = 0; i < nlocal_bonus; i++) {
+    bquat = bonus[i].quat;
+    bquat[0] = quat_hold[i][0];
+    bquat[1] = quat_hold[i][1];
+    bquat[2] = quat_hold[i][2];
+    bquat[3] = quat_hold[i][3];
+  }
+  
+  memory->destroy(quat_hold);
+  quat_hold = nullptr;
+}
+
 /* ----------------------------------------------------------------------
    unpack one body from Bodies section of data file
 ------------------------------------------------------------------------- */
diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h
index e02fd3bbb0..955b4f4587 100644
--- a/src/atom_vec_body.h
+++ b/src/atom_vec_body.h
@@ -60,6 +60,9 @@ class AtomVecBody : public AtomVec {
 
   void create_atom_post(int) override;
   void data_atom_post(int) override;
+  void read_data_general_to_restricted(int, int);
+  void write_data_restricted_to_general();
+  void write_data_restore_restricted();
   void pack_data_pre(int) override;
   void pack_data_post(int) override;
 
@@ -78,6 +81,8 @@ class AtomVecBody : public AtomVec {
   double *rmass, *radius;
   double **angmom;
 
+  double **quat_hold;
+
   int nghost_bonus, nmax_bonus;
   int intdoubleratio;    // sizeof(double) / sizeof(int)
   int body_flag;
diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index 3eaa927384..ceb813cbe2 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -18,6 +18,7 @@
 #include "atom_vec_ellipsoid.h"
 
 #include "atom.h"
+#include "domain.h"
 #include "error.h"
 #include "fix.h"
 #include "math_const.h"
@@ -48,6 +49,8 @@ AtomVecEllipsoid::AtomVecEllipsoid(LAMMPS *lmp) : AtomVec(lmp)
   nlocal_bonus = nghost_bonus = nmax_bonus = 0;
   bonus = nullptr;
 
+  quat_hold = nullptr;
+  
   // strings with peratom variables to include in each AtomVec method
   // strings cannot contain fields in corresponding AtomVec default strings
   // order of fields in a string does not matter
@@ -457,6 +460,90 @@ void AtomVecEllipsoid::data_atom_post(int ilocal)
   angmom[ilocal][2] = 0.0;
 }
 
+/* ----------------------------------------------------------------------
+   convert read_data file info from general to restricted triclinic
+   parent class operates on data from Velocities section of data file
+   child class operates on bonus quat
+------------------------------------------------------------------------- */
+
+void AtomVecEllipsoid::read_data_general_to_restricted(int nlocal_previous, int nlocal)
+{
+  AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
+
+  double quat[4];
+  double *bquat;
+  
+  for (int i = nlocal_previous; i < nlocal; i++) {
+    if (ellipsoid[i] < 0) continue;
+    bquat = bonus[ellipsoid[i]].quat;
+    MathExtra::quatquat(domain->quat_g2r,bquat,quat);
+    bquat[0] = quat[0];
+    bquat[1] = quat[1];
+    bquat[2] = quat[2];
+    bquat[3] = quat[3];
+    MathExtra::qnormalize(bquat);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   convert info output by write_data from restricted to general triclinic
+   parent class operates on x and data from Velocities section of data file
+   child class operates on bonus quat
+------------------------------------------------------------------------- */
+
+void AtomVecEllipsoid::write_data_restricted_to_general()
+{
+  AtomVec::write_data_restricted_to_general();
+
+  double quat[4],quat_r2g[4];
+  double *bquat;
+  
+  memory->create(quat_hold,nlocal_bonus,4,"atomvec:quat_hold");
+  MathExtra::qconjugate(domain->quat_g2r,quat_r2g);
+  
+  for (int i = 0; i < nlocal_bonus; i++) {
+    bquat = bonus[i].quat;
+    quat_hold[i][0] = bquat[0];
+    quat_hold[i][1] = bquat[1];
+    quat_hold[i][2] = bquat[2];
+    quat_hold[i][3] = bquat[3];
+
+    MathExtra::quatquat(quat_r2g,bquat,quat);
+    bquat[0] = quat[0];
+    bquat[1] = quat[1];
+    bquat[2] = quat[2];
+    bquat[3] = quat[3];
+    MathExtra::qnormalize(bquat);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   restore info output by write_data to restricted triclinic
+   original data is in "hold" arrays
+   parent class operates on x and data from Velocities section of data file
+   child class operates on bonus quat
+------------------------------------------------------------------------- */
+
+void AtomVecEllipsoid::write_data_restore_restricted()
+{
+  AtomVec::write_data_restore_restricted();
+
+  if (!quat_hold) return;
+
+  double *bquat;
+  
+  for (int i = 0; i < nlocal_bonus; i++) {
+    bquat = bonus[i].quat;
+    bquat[0] = quat_hold[i][0];
+    bquat[1] = quat_hold[i][1];
+    bquat[2] = quat_hold[i][2];
+    bquat[3] = quat_hold[i][3];
+  }
+  
+  memory->destroy(quat_hold);
+  quat_hold = nullptr;
+}
+
 /* ----------------------------------------------------------------------
    modify values for AtomVec::pack_data() to pack
 ------------------------------------------------------------------------- */
diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h
index 6e06d773fc..3d6815fff0 100644
--- a/src/atom_vec_ellipsoid.h
+++ b/src/atom_vec_ellipsoid.h
@@ -53,6 +53,9 @@ class AtomVecEllipsoid : public AtomVec {
 
   void create_atom_post(int) override;
   void data_atom_post(int) override;
+  void read_data_general_to_restricted(int, int);
+  void write_data_restricted_to_general();
+  void write_data_restore_restricted();
   void pack_data_pre(int) override;
   void pack_data_post(int) override;
 
@@ -70,6 +73,8 @@ class AtomVecEllipsoid : public AtomVec {
   double *rmass;
   double **angmom;
 
+  double **quat_hold;
+
   int nghost_bonus, nmax_bonus;
   int ellipsoid_flag;
   double rmass_one;
diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp
index ff09bed6d0..95ccfe31bd 100644
--- a/src/atom_vec_line.cpp
+++ b/src/atom_vec_line.cpp
@@ -437,6 +437,29 @@ void AtomVecLine::data_atom_post(int ilocal)
   omega[ilocal][2] = 0.0;
 }
 
+/* ----------------------------------------------------------------------
+   convert read_data file info from general to restricted triclinic
+   parent class operates on data from Velocities section of data file
+   child class operates on bonus theta
+------------------------------------------------------------------------- */
+
+void AtomVecLine::read_data_general_to_restricted(int nlocal_previous, int nlocal)
+{
+  AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
+
+  double btheta;
+  double theta_g2r = 2.0*acos(domain->quat_g2r[0]);
+  
+  for (int i = nlocal_previous; i < nlocal; i++) {
+    if (line[i] < 0) continue;
+    btheta = bonus[line[i]].theta;
+    btheta += theta_g2r;
+    if (btheta > MathConst::MY_PI) btheta -= MathConst::MY_2PI;
+    else if (btheta <= -MathConst::MY_PI) btheta += MathConst::MY_2PI;
+    bonus[line[i]].theta = btheta;
+  }
+}
+
 /* ----------------------------------------------------------------------
    modify values for AtomVec::pack_data() to pack
 ------------------------------------------------------------------------- */
diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h
index 740c541916..2503f55d8d 100644
--- a/src/atom_vec_line.h
+++ b/src/atom_vec_line.h
@@ -53,6 +53,7 @@ class AtomVecLine : public AtomVec {
 
   void create_atom_post(int) override;
   void data_atom_post(int) override;
+  void read_data_general_to_restricted(int, int);
   void pack_data_pre(int) override;
   void pack_data_post(int) override;
 
diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp
index a46609b02c..7dfb50093b 100644
--- a/src/atom_vec_tri.cpp
+++ b/src/atom_vec_tri.cpp
@@ -52,6 +52,8 @@ AtomVecTri::AtomVecTri(LAMMPS *lmp) : AtomVec(lmp)
   nlocal_bonus = nghost_bonus = nmax_bonus = 0;
   bonus = nullptr;
 
+  double **quat_hold = nullptr;
+  
   // strings with peratom variables to include in each AtomVec method
   // strings cannot contain fields in corresponding AtomVec default strings
   // order of fields in a string does not matter
@@ -657,6 +659,90 @@ void AtomVecTri::data_atom_post(int ilocal)
   angmom[ilocal][2] = 0.0;
 }
 
+/* ----------------------------------------------------------------------
+   convert read_data file info from general to restricted triclinic
+   parent class operates on data from Velocities section of data file
+   child class operates on bonus quat
+------------------------------------------------------------------------- */
+
+void AtomVecTri::read_data_general_to_restricted(int nlocal_previous, int nlocal)
+{
+  AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
+
+  double quat[4];
+  double *bquat;
+  
+  for (int i = nlocal_previous; i < nlocal; i++) {
+    if (tri[i] < 0) continue;
+    bquat = bonus[tri[i]].quat;
+    MathExtra::quatquat(domain->quat_g2r,bquat,quat);
+    bquat[0] = quat[0];
+    bquat[1] = quat[1];
+    bquat[2] = quat[2];
+    bquat[3] = quat[3];
+    MathExtra::qnormalize(bquat);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   convert info output by write_data from restricted to general triclinic
+   parent class operates on x and data from Velocities section of data file
+   child class operates on bonus quat
+------------------------------------------------------------------------- */
+
+void AtomVecTri::write_data_restricted_to_general()
+{
+  AtomVec::write_data_restricted_to_general();
+
+  double quat[4],quat_r2g[4];
+  double *bquat;
+  
+  memory->create(quat_hold,nlocal_bonus,4,"atomvec:quat_hold");
+  MathExtra::qconjugate(domain->quat_g2r,quat_r2g);
+  
+  for (int i = 0; i < nlocal_bonus; i++) {
+    bquat = bonus[i].quat;
+    quat_hold[i][0] = bquat[0];
+    quat_hold[i][1] = bquat[1];
+    quat_hold[i][2] = bquat[2];
+    quat_hold[i][3] = bquat[3];
+
+    MathExtra::quatquat(quat_r2g,bquat,quat);
+    bquat[0] = quat[0];
+    bquat[1] = quat[1];
+    bquat[2] = quat[2];
+    bquat[3] = quat[3];
+    MathExtra::qnormalize(bquat);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   restore info output by write_data to restricted triclinic
+   original data is in "hold" arrays
+   parent class operates on x and data from Velocities section of data file
+   child class operates on bonus quat
+------------------------------------------------------------------------- */
+
+void AtomVecTri::write_data_restore_restricted()
+{
+  AtomVec::write_data_restore_restricted();
+
+  if (!quat_hold) return;
+
+  double *bquat;
+  
+  for (int i = 0; i < nlocal_bonus; i++) {
+    bquat = bonus[i].quat;
+    bquat[0] = quat_hold[i][0];
+    bquat[1] = quat_hold[i][1];
+    bquat[2] = quat_hold[i][2];
+    bquat[3] = quat_hold[i][3];
+  }
+  
+  memory->destroy(quat_hold);
+  quat_hold = nullptr;
+}
+
 /* ----------------------------------------------------------------------
    modify values for AtomVec::pack_data() to pack
 ------------------------------------------------------------------------- */
diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h
index 424bd8ea0a..91a7a20e6d 100644
--- a/src/atom_vec_tri.h
+++ b/src/atom_vec_tri.h
@@ -55,6 +55,9 @@ class AtomVecTri : public AtomVec {
 
   void create_atom_post(int) override;
   void data_atom_post(int) override;
+  void read_data_general_to_restricted(int, int);
+  void write_data_restricted_to_general();
+  void write_data_restore_restricted();
   void pack_data_pre(int) override;
   void pack_data_post(int) override;
 
@@ -72,6 +75,8 @@ class AtomVecTri : public AtomVec {
   double *radius, *rmass;
   double **omega, **angmom;
 
+  double **quat_hold;
+
   int nghost_bonus, nmax_bonus;
   int tri_flag;
   double rmass_one;
diff --git a/src/domain.cpp b/src/domain.cpp
index 810814a80f..9c6e1a936c 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -627,7 +627,7 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
   if (bvec1[2] > 0.0) theta2 = -theta2;
   MathExtra::axisangle_to_quat(xaxis,theta2,quat2);
 
-  // quat = transformation via single quat = quat2 * quat1
+  // quat_g2r = transformation via single quat = quat2 * quat1
   // rotate_g2r = general to restricted transformation matrix
   // if dot < 0.0 (A x B not in C direction)
   //   flip sign of z component of transform,
@@ -635,9 +635,8 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
   // rotate_r2g = restricted to general transformation matrix
   //   simply a transpose of rotate_g2r since orthonormal
 
-  double quat[4];
-  MathExtra::quatquat(quat2,quat1,quat);
-  MathExtra::quat_to_mat(quat,rotate_g2r);
+  MathExtra::quatquat(quat2,quat1,quat_g2r);
+  MathExtra::quat_to_mat(quat_g2r,rotate_g2r);
 
   if (dot < 0.0) {
     rotate_g2r[2][0] = -rotate_g2r[2][0];
@@ -670,10 +669,11 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
   printf("Rotvec1: %g %g %g\n",rot1[0],rot1[1],rot1[2]);
   printf("Theta2: %g\n",theta2);
   printf("Rotvec2: %g %g %g\n",xaxis[0],xaxis[1],xaxis[2]);
-  printf("Quat: %g %g %g %g\n",quat[0],quat[1],quat[2],quat[3]);
-  double angle = 2.0*acos(quat[0]);
+  printf("Quat: %g %g %g %g\n",quat_g2r[0],quat_g2r[1],quat_g2r[2],quat_g2r[3]);
+  double angle = 2.0*acos(quat_g2r[0]);
   printf("Theta: %g\n",angle);
-  printf("Rotvec: %g %g %g\n",quat[1]/sin(0.5*angle),quat[2]/sin(0.5*angle),quat[3]/sin(0.5*angle));
+  printf("Rotvec: %g %g %g\n",quat_g2r[1]/sin(0.5*angle),quat_g2r[2]/sin(0.5*angle),
+         quat_g2r[3]/sin(0.5*angle));
   printf("Aprime: %g %g %g\n",aprime[0],aprime[1],aprime[2]);
   printf("Bprime: %g %g %g\n",bprime[0],bprime[1],bprime[2]);
   printf("Cprime: %g %g %g\n",cprime[0],cprime[1],cprime[2]);
diff --git a/src/domain.h b/src/domain.h
index 7b306a9426..3e8b215d29 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -92,6 +92,7 @@ class Domain : protected Pointers {
   // boxlo = lower left corner
   
   double avec[3], bvec[3], cvec[3];  // ABC edge vectors of general triclinic box
+  double quat_g2r[4];                // quaternion for general --> restricted rotation
   double rotate_g2r[3][3];           // rotation matrix from general --> restricted tri
   double rotate_r2g[3][3];           // rotation matrix from restricted --> general tri
 

From 30f73288417e5dc159b76ccf9c6a25d1a91851bb Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Thu, 14 Sep 2023 16:00:25 -0600
Subject: [PATCH 021/149] more dump custom fields rotated

---
 src/domain.cpp      |  30 +++---
 src/domain.h        |   1 +
 src/dump_custom.cpp | 219 ++++++++++++++++++++++++++++++++++++++++----
 src/dump_custom.h   |  16 ++++
 4 files changed, 236 insertions(+), 30 deletions(-)

diff --git a/src/domain.cpp b/src/domain.cpp
index 9c6e1a936c..e6ef232a6d 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -733,28 +733,34 @@ void Domain::restricted_to_general_coords(double *x, double *xnew)
    transform atom vector from general triclinic to restricted triclinic
 ------------------------------------------------------------------------- */
 
-void Domain::general_to_restricted_vector(double *x)
+void Domain::general_to_restricted_vector(double *v)
 {
-  double xnew[3];
+  double vnew[3];
   
-  MathExtra::matvec(rotate_g2r,x,xnew);
-  x[0] = xnew[0];
-  x[1] = xnew[1];
-  x[2] = xnew[2];
+  MathExtra::matvec(rotate_g2r,v,vnew);
+  v[0] = vnew[0];
+  v[1] = vnew[1];
+  v[2] = vnew[2];
 }
 
 /* ----------------------------------------------------------------------
    transform atom vector from restricted triclinic to general triclinic
 ------------------------------------------------------------------------- */
 
-void Domain::restricted_to_general_vector(double *x)
+void Domain::restricted_to_general_vector(double *v)
 {
-  double xnew[3];
+  double vnew[3];
   
-  MathExtra::matvec(rotate_r2g,x,xnew);
-  x[0] = xnew[0];
-  x[1] = xnew[1];
-  x[2] = xnew[2];
+  MathExtra::matvec(rotate_r2g,v,vnew);
+  v[0] = vnew[0];
+  v[1] = vnew[1];
+  v[2] = vnew[2];
+}
+
+
+void Domain::restricted_to_general_vector(double *v, double *vnew)
+{
+  MathExtra::matvec(rotate_r2g,v,vnew);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/domain.h b/src/domain.h
index 3e8b215d29..7c5510d4c2 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -148,6 +148,7 @@ class Domain : protected Pointers {
   void restricted_to_general_coords(double *, double *);
   void general_to_restricted_vector(double *); 
   void restricted_to_general_vector(double *);
+  void restricted_to_general_vector(double *, double *x); 
  
   void set_lattice(int, char **);
   void add_region(int, char **);
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index da9bbd013e..2e478fd5e9 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -1445,20 +1445,24 @@ int DumpCustom::parse_fields(int narg, char **arg)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
       pack_choice[iarg] = &DumpCustom::pack_q;
       vtype[iarg] = Dump::DOUBLE;
+      
     } else if (strcmp(arg[iarg],"mux") == 0) {
       if (!atom->mu_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[iarg] = &DumpCustom::pack_mux;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_mux_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_mux;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"muy") == 0) {
       if (!atom->mu_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[iarg] = &DumpCustom::pack_muy;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_muy_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_muy;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"muz") == 0) {
       if (!atom->mu_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[iarg] = &DumpCustom::pack_muz;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_muz_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_muz;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"mu") == 0) {
       if (!atom->mu_flag)
@@ -1491,47 +1495,58 @@ int DumpCustom::parse_fields(int narg, char **arg)
     } else if (strcmp(arg[iarg],"omegax") == 0) {
       if (!atom->omega_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[iarg] = &DumpCustom::pack_omegax;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegax_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_omegax;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"omegay") == 0) {
       if (!atom->omega_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[iarg] = &DumpCustom::pack_omegay;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegay_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_omegay;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"omegaz") == 0) {
       if (!atom->omega_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[iarg] = &DumpCustom::pack_omegaz;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegaz_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_omegaz;
       vtype[iarg] = Dump::DOUBLE;
+      
     } else if (strcmp(arg[iarg],"angmomx") == 0) {
       if (!atom->angmom_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[iarg] = &DumpCustom::pack_angmomx;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_angmomx_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_angmomx;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"angmomy") == 0) {
       if (!atom->angmom_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[iarg] = &DumpCustom::pack_angmomy;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_angmomy_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_angmomy;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"angmomz") == 0) {
       if (!atom->angmom_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[iarg] = &DumpCustom::pack_angmomz;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_angmomz_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_angmomz;
       vtype[iarg] = Dump::DOUBLE;
+      
     } else if (strcmp(arg[iarg],"tqx") == 0) {
       if (!atom->torque_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[iarg] = &DumpCustom::pack_tqx;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_tqx_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_tqx;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"tqy") == 0) {
       if (!atom->torque_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[iarg] = &DumpCustom::pack_tqy;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_tqy_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_tqy;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"tqz") == 0) {
       if (!atom->torque_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[iarg] = &DumpCustom::pack_tqz;
+      if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_tqz_triclinic_general;
+      else pack_choice[iarg] = &DumpCustom::pack_tqz;
       vtype[iarg] = Dump::DOUBLE;
 
     // compute or fix or variable or custom vector/array
@@ -2888,7 +2903,7 @@ void DumpCustom::pack_vx_triclinic_general(int n)
   double vtri[3];
 
   for (int i = 0; i < nchoose; i++) {
-    domain->restricted_to_general_coords(v[clist[i]],vtri);
+    domain->restricted_to_general_vector(v[clist[i]],vtri);
     buf[n] = vtri[0];
     n += size_one;
   }
@@ -2902,7 +2917,7 @@ void DumpCustom::pack_vy_triclinic_general(int n)
   double vtri[3];
 
   for (int i = 0; i < nchoose; i++) {
-    domain->restricted_to_general_coords(v[clist[i]],vtri);
+    domain->restricted_to_general_vector(v[clist[i]],vtri);
     buf[n] = vtri[1];
     n += size_one;
   }
@@ -2916,7 +2931,7 @@ void DumpCustom::pack_vz_triclinic_general(int n)
   double vtri[3];
 
   for (int i = 0; i < nchoose; i++) {
-    domain->restricted_to_general_coords(v[clist[i]],vtri);
+    domain->restricted_to_general_vector(v[clist[i]],vtri);
     buf[n] = vtri[2];
     n += size_one;
   }
@@ -2966,7 +2981,7 @@ void DumpCustom::pack_fx_triclinic_general(int n)
   double ftri[3];
   
   for (int i = 0; i < nchoose; i++) {
-    domain->restricted_to_general_coords(f[clist[i]],ftri);
+    domain->restricted_to_general_vector(f[clist[i]],ftri);
     buf[n] = ftri[0];
     n += size_one;
   }
@@ -2980,7 +2995,7 @@ void DumpCustom::pack_fy_triclinic_general(int n)
   double ftri[3];
 
   for (int i = 0; i < nchoose; i++) {
-    domain->restricted_to_general_coords(f[clist[i]],ftri);
+    domain->restricted_to_general_vector(f[clist[i]],ftri);
     buf[n] = ftri[1];
     n += size_one;
   }
@@ -2994,7 +3009,7 @@ void DumpCustom::pack_fz_triclinic_general(int n)
   double ftri[3];
 
   for (int i = 0; i < nchoose; i++) {
-    domain->restricted_to_general_coords(f[clist[i]],ftri);
+    domain->restricted_to_general_vector(f[clist[i]],ftri);
     buf[n] = ftri[2];
     n += size_one;
   }
@@ -3062,6 +3077,48 @@ void DumpCustom::pack_mu(int n)
 
 /* ---------------------------------------------------------------------- */
 
+void DumpCustom::pack_mux_triclinic_general(int n)
+{
+  double **mu = atom->mu;
+  double mutri[3];
+  
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_vector(mu[clist[i]],mutri);
+    buf[n] = mutri[0];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_muy_triclinic_general(int n)
+{
+  double **mu = atom->mu;
+  double mutri[3];
+  
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_vector(mu[clist[i]],mutri);
+    buf[n] = mutri[1];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_muz_triclinic_general(int n)
+{
+  double **mu = atom->mu;
+  double mutri[3];
+  
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_vector(mu[clist[i]],mutri);
+    buf[n] = mutri[2];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
 void DumpCustom::pack_radius(int n)
 {
   double *radius = atom->radius;
@@ -3146,6 +3203,48 @@ void DumpCustom::pack_omegaz(int n)
 
 /* ---------------------------------------------------------------------- */
 
+void DumpCustom::pack_omegax_triclinic_general(int n)
+{
+  double **omega = atom->omega;
+  double omegatri[3];
+  
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_vector(omega[clist[i]],omegatri);
+    buf[n] = omegatri[0];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_omegay_triclinic_general(int n)
+{
+  double **omega = atom->omega;
+  double omegatri[3];
+  
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_vector(omega[clist[i]],omegatri);
+    buf[n] = omegatri[1];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_omegaz_triclinic_general(int n)
+{
+  double **omega = atom->omega;
+  double omegatri[3];
+  
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_vector(omega[clist[i]],omegatri);
+    buf[n] = omegatri[2];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
 void DumpCustom::pack_angmomx(int n)
 {
   double **angmom = atom->angmom;
@@ -3182,6 +3281,48 @@ void DumpCustom::pack_angmomz(int n)
 
 /* ---------------------------------------------------------------------- */
 
+void DumpCustom::pack_angmomx_triclinic_general(int n)
+{
+  double **angmom = atom->angmom;
+  double angmomtri[3];
+  
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_vector(angmom[clist[i]],angmomtri);
+    buf[n] = angmomtri[0];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_angmomy_triclinic_general(int n)
+{
+  double **angmom = atom->angmom;
+  double angmomtri[3];
+  
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_vector(angmom[clist[i]],angmomtri);
+    buf[n] = angmomtri[1];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_angmomz_triclinic_general(int n)
+{
+  double **angmom = atom->angmom;
+  double angmomtri[3];
+  
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_vector(angmom[clist[i]],angmomtri);
+    buf[n] = angmomtri[2];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
 void DumpCustom::pack_tqx(int n)
 {
   double **torque = atom->torque;
@@ -3215,3 +3356,45 @@ void DumpCustom::pack_tqz(int n)
     n += size_one;
   }
 }
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_tqx_triclinic_general(int n)
+{
+  double **torque = atom->torque;
+  double torquetri[3];
+  
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_vector(torque[clist[i]],torquetri);
+    buf[n] = torquetri[0];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_tqy_triclinic_general(int n)
+{
+  double **torque = atom->torque;
+  double torquetri[3];
+  
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_vector(torque[clist[i]],torquetri);
+    buf[n] = torquetri[1];
+    n += size_one;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustom::pack_tqz_triclinic_general(int n)
+{
+  double **torque = atom->torque;
+  double torquetri[3];
+  
+  for (int i = 0; i < nchoose; i++) {
+    domain->restricted_to_general_vector(torque[clist[i]],torquetri);
+    buf[n] = torquetri[2];
+    n += size_one;
+  }
+}
diff --git a/src/dump_custom.h b/src/dump_custom.h
index b1ef2c6400..60070ddf62 100644
--- a/src/dump_custom.h
+++ b/src/dump_custom.h
@@ -204,10 +204,15 @@ class DumpCustom : public Dump {
   void pack_fz_triclinic_general(int);
 
   void pack_q(int);
+
   void pack_mux(int);
   void pack_muy(int);
   void pack_muz(int);
   void pack_mu(int);
+  void pack_mux_triclinic_general(int);
+  void pack_muy_triclinic_general(int);
+  void pack_muz_triclinic_general(int);
+
   void pack_radius(int);
   void pack_diameter(int);
   
@@ -217,12 +222,23 @@ class DumpCustom : public Dump {
   void pack_omegax(int);
   void pack_omegay(int);
   void pack_omegaz(int);
+  void pack_omegax_triclinic_general(int);
+  void pack_omegay_triclinic_general(int);
+  void pack_omegaz_triclinic_general(int);
+  
   void pack_angmomx(int);
   void pack_angmomy(int);
   void pack_angmomz(int);
+  void pack_angmomx_triclinic_general(int);
+  void pack_angmomy_triclinic_general(int);
+  void pack_angmomz_triclinic_general(int);
+  
   void pack_tqx(int);
   void pack_tqy(int);
   void pack_tqz(int);
+  void pack_tqx_triclinic_general(int);
+  void pack_tqy_triclinic_general(int);
+  void pack_tqz_triclinic_general(int);
 };
 
 }    // namespace LAMMPS_NS

From c5b2d662833a80a5bf2fb8b8294292313872f475 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Fri, 15 Sep 2023 16:49:56 -0600
Subject: [PATCH 022/149] upgrades to read/write data commands

---
 src/atom_vec_body.cpp      |  6 +++---
 src/atom_vec_ellipsoid.cpp |  6 +++---
 src/atom_vec_tri.cpp       |  4 ++--
 src/domain.cpp             | 24 +++++++++++++++---------
 src/domain.h               |  5 +++--
 src/dump_atom.cpp          |  5 +++--
 src/lmprestart.h           |  2 +-
 src/read_restart.cpp       | 24 ++++++++++++++++++++----
 src/write_restart.cpp      |  4 ++--
 9 files changed, 52 insertions(+), 28 deletions(-)

diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index 7721e1540b..898b065749 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -586,11 +586,11 @@ void AtomVecBody::write_data_restricted_to_general()
 {
   AtomVec::write_data_restricted_to_general();
 
-  double quat[4],quat_r2g[4];
+  double quat[4];
   double *bquat;
-  
+  double *quat_r2g = domain->quat_r2g;
+    
   memory->create(quat_hold,nlocal_bonus,4,"atomvec:quat_hold");
-  MathExtra::qconjugate(domain->quat_g2r,quat_r2g);
   
   for (int i = 0; i < nlocal_bonus; i++) {
     bquat = bonus[i].quat;
diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index ceb813cbe2..d51f7af78f 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -495,11 +495,11 @@ void AtomVecEllipsoid::write_data_restricted_to_general()
 {
   AtomVec::write_data_restricted_to_general();
 
-  double quat[4],quat_r2g[4];
+  double quat[4];
   double *bquat;
-  
+  double *quat_r2g = domain->quat_r2g;
+
   memory->create(quat_hold,nlocal_bonus,4,"atomvec:quat_hold");
-  MathExtra::qconjugate(domain->quat_g2r,quat_r2g);
   
   for (int i = 0; i < nlocal_bonus; i++) {
     bquat = bonus[i].quat;
diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp
index 7dfb50093b..f83a282c35 100644
--- a/src/atom_vec_tri.cpp
+++ b/src/atom_vec_tri.cpp
@@ -694,11 +694,11 @@ void AtomVecTri::write_data_restricted_to_general()
 {
   AtomVec::write_data_restricted_to_general();
 
-  double quat[4],quat_r2g[4];
+  double quat[4];
   double *bquat;
+  double *quat_r2g = domain->quat_r2g;
   
   memory->create(quat_hold,nlocal_bonus,4,"atomvec:quat_hold");
-  MathExtra::qconjugate(domain->quat_g2r,quat_r2g);
   
   for (int i = 0; i < nlocal_bonus; i++) {
     bquat = bonus[i].quat;
diff --git a/src/domain.cpp b/src/domain.cpp
index e6ef232a6d..68eafab356 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -580,13 +580,18 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
     error->all(FLERR,"General triclinic box edge vector C invalid for 2d system");
 
   // error check for co-planar A,B,C
+  // if A x B is in C direction, only a rotation to restricted tri is needed
+  //   since restricted tri box will obey right-hand rule
+  // if not, an inversion (flip) of C vector is also needed
 
   double abcross[3];
   MathExtra::cross3(avec,bvec,abcross);
   double dot = MathExtra::dot3(abcross,cvec);
   if (dot == 0.0)
     error->all(FLERR,"General triclinic box edge vectors are co-planar");
-
+  if (dot > 0.0) triclinic_general_flip = 0;
+  else triclinic_general_flip = 1;
+  
   // quat1 = convert A into A' along +x-axis
   // rot1 = unit vector to rotate A around
   // theta1 = angle of rotation calculated from
@@ -627,18 +632,19 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
   if (bvec1[2] > 0.0) theta2 = -theta2;
   MathExtra::axisangle_to_quat(xaxis,theta2,quat2);
 
-  // quat_g2r = transformation via single quat = quat2 * quat1
-  // rotate_g2r = general to restricted transformation matrix
-  // if dot < 0.0 (A x B not in C direction)
-  //   flip sign of z component of transform,
-  //   by flipping sign of 3rd row of rotate_g2r matrix
-  // rotate_r2g = restricted to general transformation matrix
+  // quat_g2r = rotation via single quat = quat2 * quat1
+  // quat_r2g = rotation from restricted to general
+  // rotate_g2r = general to restricted rotation matrix
+  //   include flip of C vector if needed to obey right-hand rule
+  // rotate_r2g = restricted to general rotation matrix
   //   simply a transpose of rotate_g2r since orthonormal
 
   MathExtra::quatquat(quat2,quat1,quat_g2r);
+  MathExtra::qconjugate(quat_g2r,quat_r2g);
+
   MathExtra::quat_to_mat(quat_g2r,rotate_g2r);
 
-  if (dot < 0.0) {
+  if (triclinic_general_flip) {
     rotate_g2r[2][0] = -rotate_g2r[2][0];
     rotate_g2r[2][1] = -rotate_g2r[2][1];
     rotate_g2r[2][2] = -rotate_g2r[2][2];
@@ -646,7 +652,7 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
   
   MathExtra::transpose3(rotate_g2r,rotate_r2g);
 
-  // transform general ABC to restricted triclinic A'B'C'
+  // rotate general ABC to restricted triclinic A'B'C'
 
   double aprime[3],bprime[3],cprime[3];
   MathExtra::matvec(rotate_g2r,avec,aprime);
diff --git a/src/domain.h b/src/domain.h
index 7c5510d4c2..61a88724e7 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -41,6 +41,7 @@ class Domain : protected Pointers {
 
   int triclinic;          // 0 = orthog box, 1 = triclinic (restricted or general)
   int triclinic_general;  // 1 if mapping to/from general triclinic is stored, 0 if not
+  int triclinic_general_flip;  // 1 if general tri rotation needs to invert C edge vector
   
   // orthogonal box
 
@@ -90,9 +91,9 @@ class Domain : protected Pointers {
 
   // general triclinic box
   // boxlo = lower left corner
-  
+
   double avec[3], bvec[3], cvec[3];  // ABC edge vectors of general triclinic box
-  double quat_g2r[4];                // quaternion for general --> restricted rotation
+  double quat_g2r[4], quat_r2g[4];   // quaternions for general <--> restricted rotations
   double rotate_g2r[3][3];           // rotation matrix from general --> restricted tri
   double rotate_r2g[3][3];           // rotation matrix from restricted --> general tri
 
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index dd46452d9e..151446bdfd 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -334,13 +334,14 @@ void DumpAtom::header_binary_triclinic_general(bigint ndump)
 
   fwrite(&update->ntimestep,sizeof(bigint),1,fp);
   fwrite(&ndump,sizeof(bigint),1,fp);
-  int general_tri = 2;
-  fwrite(&general_tri,sizeof(int),1,fp);
+  int triclinic_general_flag = 2;
+  fwrite(&triclinic_general_flag,sizeof(int),1,fp);
   fwrite(&domain->boundary[0][0],6*sizeof(int),1,fp);
   fwrite(domain->avec,3*sizeof(double),1,fp);
   fwrite(domain->bvec,3*sizeof(double),1,fp);
   fwrite(domain->cvec,3*sizeof(double),1,fp);
   fwrite(domain->boxlo,3*sizeof(double),1,fp);
+  fwrite(&size_one,sizeof(int),1,fp);
 
   header_unit_style_binary();
   header_time_binary();
diff --git a/src/lmprestart.h b/src/lmprestart.h
index 2ed1d7db11..43ef5766ac 100644
--- a/src/lmprestart.h
+++ b/src/lmprestart.h
@@ -38,7 +38,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
      EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,
      EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL,
      NELLIPSOIDS,NLINES,NTRIS,NBODIES,ATIME,ATIMESTEP,LABELMAP,
-     TRICLINIC_GENERAL,ROTATE_G2R,ROTATE_R2G};
+     TRICLINIC_GENERAL,TRICLINIC_GENERAL_FLIP,QUAT_G2R};
 
 #define LB_FACTOR 1.1
 
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index 372d1bcfe8..ca5eb25762 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -28,6 +28,7 @@
 #include "improper.h"
 #include "irregular.h"
 #include "label_map.h"
+#include "math_extra.h"
 #include "memory.h"
 #include "modify.h"
 #include "pair.h"
@@ -136,6 +137,21 @@ void ReadRestart::command(int narg, char **arg)
   atom->avec->grow(n);
   n = atom->nmax;
 
+  // setup simulation box
+  // for general triclinic, need to generate additional info which
+  //   Domain::define_general_triclinic() would have created
+
+  if (domain->triclinic_general) {
+    MathExtra::qconjugate(domain->quat_g2r,domain->quat_r2g);
+    MathExtra::quat_to_mat(domain->quat_g2r,domain->rotate_g2r);
+    if (domain->triclinic_general_flip) {
+      domain->rotate_g2r[2][0] = -domain->rotate_g2r[2][0];
+      domain->rotate_g2r[2][1] = -domain->rotate_g2r[2][1];
+      domain->rotate_g2r[2][2] = -domain->rotate_g2r[2][2];
+    }
+    MathExtra::transpose3(domain->rotate_g2r,domain->rotate_r2g);
+  }
+  
   domain->print_box("  ");
   domain->set_initial_box(0);
   domain->set_global_box();
@@ -785,10 +801,10 @@ void ReadRestart::header()
 
     } else if (flag == TRICLINIC_GENERAL) {
       domain->triclinic_general = read_int();
-    } else if (flag == ROTATE_G2R) {
-      read_double_vec(9,&domain->rotate_g2r[0][0]);
-    } else if (flag == ROTATE_R2G) {
-      read_double_vec(9,&domain->rotate_r2g[0][0]);
+    } else if (flag == TRICLINIC_GENERAL_FLIP) {
+      domain->triclinic_general_flip = read_int();
+    } else if (flag == QUAT_G2R) {
+      read_double_vec(4,domain->quat_g2r);
 
     } else if (flag == SPECIAL_LJ) {
       read_int();
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index fb5b41eb02..16a59ebc20 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -450,8 +450,8 @@ void WriteRestart::header()
 
   write_int(TRICLINIC_GENERAL,domain->triclinic_general);
   if (domain->triclinic_general) {
-    write_double_vec(ROTATE_G2R,9,&domain->rotate_g2r[0][0]);
-    write_double_vec(ROTATE_R2G,9,&domain->rotate_r2g[0][0]);
+    write_int(TRICLINIC_GENERAL_FLIP,domain->triclinic_general_flip);
+    write_double_vec(QUAT_G2R,4,domain->quat_g2r);
   }
   
   write_double_vec(SPECIAL_LJ,3,&force->special_lj[1]);

From 21d3f3240e6e17c532f8f6bba5bcadf396c49630 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Sat, 16 Sep 2023 10:09:26 -0600
Subject: [PATCH 023/149] more work on restart support

---
 src/atom.cpp          |   2 +-
 src/atom_vec_line.cpp |  66 ++++++++++++++---------
 src/atom_vec_line.h   |   1 -
 src/atom_vec_tri.cpp  | 121 +++++++++++-------------------------------
 src/atom_vec_tri.h    |   3 --
 src/lmprestart.h      |   2 +-
 src/read_restart.cpp  |  20 ++-----
 src/write_restart.cpp |   2 +-
 8 files changed, 78 insertions(+), 139 deletions(-)

diff --git a/src/atom.cpp b/src/atom.cpp
index 7f472e44f4..c7c13013c8 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -1190,7 +1190,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
         xdata[2] = 0.0;
       }
       
-      // convert atom coords from general triclinic to restricted triclinic
+      // convert atom coords from general to restricted triclinic
       // so can decide which proc owns the atom
       
       if (triclinic_general) domain->general_to_restricted_coords(xdata);
diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp
index 95ccfe31bd..73f2e702f6 100644
--- a/src/atom_vec_line.cpp
+++ b/src/atom_vec_line.cpp
@@ -352,6 +352,22 @@ void AtomVecLine::data_atom_bonus(int m, const std::vector<std::string> &values)
   double y1 = utils::numeric(FLERR, values[ivalue++], true, lmp);
   double x2 = utils::numeric(FLERR, values[ivalue++], true, lmp);
   double y2 = utils::numeric(FLERR, values[ivalue++], true, lmp);
+
+  // convert x1/y1 and x2/y2 from general to restricted triclniic
+  // x is already restricted triclinic
+  
+  if (domain->triclinic_general) {
+    double coords[3];
+    coords[0] = x1; coords[1] = y1; coords[2] = 0.0;
+    domain->general_to_restricted_coords(coords);
+    x1 = coords[0]; y1 = coords[1];
+    coords[0] = x2; coords[1] = y2; coords[2] = 0.0;
+    domain->general_to_restricted_coords(coords);
+    x2 = coords[0]; y2 = coords[1];
+  }
+
+  // calculate length and theta
+  
   double dx = x2 - x1;
   double dy = y2 - y1;
   double length = sqrt(dx * dx + dy * dy);
@@ -437,29 +453,6 @@ void AtomVecLine::data_atom_post(int ilocal)
   omega[ilocal][2] = 0.0;
 }
 
-/* ----------------------------------------------------------------------
-   convert read_data file info from general to restricted triclinic
-   parent class operates on data from Velocities section of data file
-   child class operates on bonus theta
-------------------------------------------------------------------------- */
-
-void AtomVecLine::read_data_general_to_restricted(int nlocal_previous, int nlocal)
-{
-  AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
-
-  double btheta;
-  double theta_g2r = 2.0*acos(domain->quat_g2r[0]);
-  
-  for (int i = nlocal_previous; i < nlocal; i++) {
-    if (line[i] < 0) continue;
-    btheta = bonus[line[i]].theta;
-    btheta += theta_g2r;
-    if (btheta > MathConst::MY_PI) btheta -= MathConst::MY_2PI;
-    else if (btheta <= -MathConst::MY_PI) btheta += MathConst::MY_2PI;
-    bonus[line[i]].theta = btheta;
-  }
-}
-
 /* ----------------------------------------------------------------------
    modify values for AtomVec::pack_data() to pack
 ------------------------------------------------------------------------- */
@@ -501,8 +494,14 @@ int AtomVecLine::pack_data_bonus(double *buf, int /*flag*/)
   int i, j;
   double length, theta;
   double xc, yc, x1, x2, y1, y2;
+  double coords[3];
+
+  int triclinic_general = domain->triclinic_general;
+
+  double **x_bonus;
+  if (triclinic_general) x_bonus = x_hold;
+  else x_bonus = x;
 
-  double **x = atom->x;
   tagint *tag = atom->tag;
   int nlocal = atom->nlocal;
 
@@ -514,8 +513,9 @@ int AtomVecLine::pack_data_bonus(double *buf, int /*flag*/)
       j = line[i];
       length = bonus[j].length;
       theta = bonus[j].theta;
-      xc = x[i][0];
-      yc = x[i][1];
+      
+      xc = x_bonus[i][0];
+      yc = x_bonus[i][1];
       x1 = xc - 0.5 * cos(theta) * length;
       y1 = yc - 0.5 * sin(theta) * length;
       x2 = xc + 0.5 * cos(theta) * length;
@@ -524,6 +524,20 @@ int AtomVecLine::pack_data_bonus(double *buf, int /*flag*/)
       buf[m++] = y1;
       buf[m++] = x2;
       buf[m++] = y2;
+
+      // if triclinic_general:
+      // rotate 4 buf values from restricted to general triclinic
+      // output by write_data_bonus() as x1/y1 and x2/y2
+      
+      if (triclinic_general) {
+        coords[0] = buf[m-4]; coords[1] = buf[m-3]; coords[2] = 0.0;
+        domain->restricted_to_general_coords(coords);
+        buf[m-4] = coords[0]; buf[m-3] = coords[1];
+        coords[0] = buf[m-2]; coords[1] = buf[m-1]; coords[2] = 0.0;
+        domain->restricted_to_general_coords(coords);
+        buf[m-2] = coords[0]; buf[m-1] = coords[1];
+      }
+
     } else
       m += size_data_bonus;
   }
diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h
index 2503f55d8d..740c541916 100644
--- a/src/atom_vec_line.h
+++ b/src/atom_vec_line.h
@@ -53,7 +53,6 @@ class AtomVecLine : public AtomVec {
 
   void create_atom_post(int) override;
   void data_atom_post(int) override;
-  void read_data_general_to_restricted(int, int);
   void pack_data_pre(int) override;
   void pack_data_post(int) override;
 
diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp
index f83a282c35..b0849e6717 100644
--- a/src/atom_vec_tri.cpp
+++ b/src/atom_vec_tri.cpp
@@ -510,8 +510,18 @@ void AtomVecTri::data_atom_bonus(int m, const std::vector<std::string> &values)
   MathExtra::sub3(c3, c1, c3mc1);
   double size = MAX(MathExtra::len3(c2mc1), MathExtra::len3(c3mc1));
 
+  // convert c1,c2,c3 from general to restricted triclniic
+  // x is already restricted triclinic
+  
+  if (domain->triclinic_general) {
+    domain->general_to_restricted_coords(c1);
+    domain->general_to_restricted_coords(c2);
+    domain->general_to_restricted_coords(c3);
+  }
+  
   // centroid = 1/3 of sum of vertices
-
+  // error if centroid is not within EPSILON of Atoms section coord
+  
   double centroid[3];
   centroid[0] = (c1[0] + c2[0] + c3[0]) / 3.0;
   centroid[1] = (c1[1] + c2[1] + c3[1]) / 3.0;
@@ -659,90 +669,6 @@ void AtomVecTri::data_atom_post(int ilocal)
   angmom[ilocal][2] = 0.0;
 }
 
-/* ----------------------------------------------------------------------
-   convert read_data file info from general to restricted triclinic
-   parent class operates on data from Velocities section of data file
-   child class operates on bonus quat
-------------------------------------------------------------------------- */
-
-void AtomVecTri::read_data_general_to_restricted(int nlocal_previous, int nlocal)
-{
-  AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
-
-  double quat[4];
-  double *bquat;
-  
-  for (int i = nlocal_previous; i < nlocal; i++) {
-    if (tri[i] < 0) continue;
-    bquat = bonus[tri[i]].quat;
-    MathExtra::quatquat(domain->quat_g2r,bquat,quat);
-    bquat[0] = quat[0];
-    bquat[1] = quat[1];
-    bquat[2] = quat[2];
-    bquat[3] = quat[3];
-    MathExtra::qnormalize(bquat);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   convert info output by write_data from restricted to general triclinic
-   parent class operates on x and data from Velocities section of data file
-   child class operates on bonus quat
-------------------------------------------------------------------------- */
-
-void AtomVecTri::write_data_restricted_to_general()
-{
-  AtomVec::write_data_restricted_to_general();
-
-  double quat[4];
-  double *bquat;
-  double *quat_r2g = domain->quat_r2g;
-  
-  memory->create(quat_hold,nlocal_bonus,4,"atomvec:quat_hold");
-  
-  for (int i = 0; i < nlocal_bonus; i++) {
-    bquat = bonus[i].quat;
-    quat_hold[i][0] = bquat[0];
-    quat_hold[i][1] = bquat[1];
-    quat_hold[i][2] = bquat[2];
-    quat_hold[i][3] = bquat[3];
-
-    MathExtra::quatquat(quat_r2g,bquat,quat);
-    bquat[0] = quat[0];
-    bquat[1] = quat[1];
-    bquat[2] = quat[2];
-    bquat[3] = quat[3];
-    MathExtra::qnormalize(bquat);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   restore info output by write_data to restricted triclinic
-   original data is in "hold" arrays
-   parent class operates on x and data from Velocities section of data file
-   child class operates on bonus quat
-------------------------------------------------------------------------- */
-
-void AtomVecTri::write_data_restore_restricted()
-{
-  AtomVec::write_data_restore_restricted();
-
-  if (!quat_hold) return;
-
-  double *bquat;
-  
-  for (int i = 0; i < nlocal_bonus; i++) {
-    bquat = bonus[i].quat;
-    bquat[0] = quat_hold[i][0];
-    bquat[1] = quat_hold[i][1];
-    bquat[2] = quat_hold[i][2];
-    bquat[3] = quat_hold[i][3];
-  }
-  
-  memory->destroy(quat_hold);
-  quat_hold = nullptr;
-}
-
 /* ----------------------------------------------------------------------
    modify values for AtomVec::pack_data() to pack
 ------------------------------------------------------------------------- */
@@ -792,7 +718,12 @@ int AtomVecTri::pack_data_bonus(double *buf, int /*flag*/)
   double dc1[3], dc2[3], dc3[3];
   double p[3][3];
 
-  double **x = atom->x;
+  int triclinic_general = domain->triclinic_general;
+
+  double **x_bonus;
+  if (triclinic_general) x_bonus = x_hold;
+  else x_bonus = x;
+    
   tagint *tag = atom->tag;
   int nlocal = atom->nlocal;
 
@@ -806,9 +737,10 @@ int AtomVecTri::pack_data_bonus(double *buf, int /*flag*/)
       MathExtra::matvec(p, bonus[j].c1, dc1);
       MathExtra::matvec(p, bonus[j].c2, dc2);
       MathExtra::matvec(p, bonus[j].c3, dc3);
-      xc = x[i][0];
-      yc = x[i][1];
-      zc = x[i][2];
+
+      xc = x_bonus[i][0];
+      yc = x_bonus[i][1];
+      zc = x_bonus[i][2];
       buf[m++] = xc + dc1[0];
       buf[m++] = yc + dc1[1];
       buf[m++] = zc + dc1[2];
@@ -818,6 +750,17 @@ int AtomVecTri::pack_data_bonus(double *buf, int /*flag*/)
       buf[m++] = xc + dc3[0];
       buf[m++] = yc + dc3[1];
       buf[m++] = zc + dc3[2];
+
+      // if triclinic_general:
+      // rotate 9 buf values from restricted to general triclinic
+      // output by write_data_bonus() as c1,c2,c3
+      
+      if (triclinic_general) {
+        domain->restricted_to_general_coords(&buf[m-9]);
+        domain->restricted_to_general_coords(&buf[m-6]);
+        domain->restricted_to_general_coords(&buf[m-3]);
+      }
+
     } else
       m += size_data_bonus;
   }
diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h
index 91a7a20e6d..5a3b831c0d 100644
--- a/src/atom_vec_tri.h
+++ b/src/atom_vec_tri.h
@@ -55,9 +55,6 @@ class AtomVecTri : public AtomVec {
 
   void create_atom_post(int) override;
   void data_atom_post(int) override;
-  void read_data_general_to_restricted(int, int);
-  void write_data_restricted_to_general();
-  void write_data_restore_restricted();
   void pack_data_pre(int) override;
   void pack_data_post(int) override;
 
diff --git a/src/lmprestart.h b/src/lmprestart.h
index 43ef5766ac..73eb5e618e 100644
--- a/src/lmprestart.h
+++ b/src/lmprestart.h
@@ -38,7 +38,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
      EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,
      EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL,
      NELLIPSOIDS,NLINES,NTRIS,NBODIES,ATIME,ATIMESTEP,LABELMAP,
-     TRICLINIC_GENERAL,TRICLINIC_GENERAL_FLIP,QUAT_G2R};
+     TRICLINIC_GENERAL,TRICLINIC_GENERAL_FLIP,ROTATE_G2R};
 
 #define LB_FACTOR 1.1
 
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index ca5eb25762..2224b9eeac 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -137,21 +137,6 @@ void ReadRestart::command(int narg, char **arg)
   atom->avec->grow(n);
   n = atom->nmax;
 
-  // setup simulation box
-  // for general triclinic, need to generate additional info which
-  //   Domain::define_general_triclinic() would have created
-
-  if (domain->triclinic_general) {
-    MathExtra::qconjugate(domain->quat_g2r,domain->quat_r2g);
-    MathExtra::quat_to_mat(domain->quat_g2r,domain->rotate_g2r);
-    if (domain->triclinic_general_flip) {
-      domain->rotate_g2r[2][0] = -domain->rotate_g2r[2][0];
-      domain->rotate_g2r[2][1] = -domain->rotate_g2r[2][1];
-      domain->rotate_g2r[2][2] = -domain->rotate_g2r[2][2];
-    }
-    MathExtra::transpose3(domain->rotate_g2r,domain->rotate_r2g);
-  }
-  
   domain->print_box("  ");
   domain->set_initial_box(0);
   domain->set_global_box();
@@ -803,8 +788,9 @@ void ReadRestart::header()
       domain->triclinic_general = read_int();
     } else if (flag == TRICLINIC_GENERAL_FLIP) {
       domain->triclinic_general_flip = read_int();
-    } else if (flag == QUAT_G2R) {
-      read_double_vec(4,domain->quat_g2r);
+    } else if (flag == ROTATE_G2R) {
+      read_double_vec(9,&domain->rotate_g2r[0][0]);
+      MathExtra::transpose3(domain->rotate_g2r,domain->rotate_r2g);
 
     } else if (flag == SPECIAL_LJ) {
       read_int();
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index 16a59ebc20..e265ceadc1 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -451,7 +451,7 @@ void WriteRestart::header()
   write_int(TRICLINIC_GENERAL,domain->triclinic_general);
   if (domain->triclinic_general) {
     write_int(TRICLINIC_GENERAL_FLIP,domain->triclinic_general_flip);
-    write_double_vec(QUAT_G2R,4,domain->quat_g2r);
+    write_double_vec(ROTATE_G2R,9,&domain->rotate_g2r[0][0]);
   }
   
   write_double_vec(SPECIAL_LJ,3,&force->special_lj[1]);

From 94a0d85b33007838bc0170c37a56ecff5a684dc4 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Wed, 20 Sep 2023 15:20:02 -0600
Subject: [PATCH 024/149] doc page updates

---
 doc/src/Howto_2d.rst        |  53 +++++-----
 doc/src/Howto_triclinic.rst | 191 ++++++++++++++++++++++--------------
 doc/src/boundary.rst        |  54 ++++++----
 doc/src/read_data.rst       | 145 ++++++++++++++++++---------
 4 files changed, 283 insertions(+), 160 deletions(-)

diff --git a/doc/src/Howto_2d.rst b/doc/src/Howto_2d.rst
index ae58711063..06e6d57be8 100644
--- a/doc/src/Howto_2d.rst
+++ b/doc/src/Howto_2d.rst
@@ -1,42 +1,49 @@
 2d simulations
 ==============
 
-Use the :doc:`dimension <dimension>` command to specify a 2d simulation.
+You must use the :doc:`dimension <dimension>` command to specify a 2d
+simulation.  The default is 3d.
 
 Make the simulation box periodic in z via the :doc:`boundary <boundary>`
 command.  This is the default.
 
-If using the :doc:`create_box <create_box>` command to define a
-simulation box, set the z dimensions narrow, but finite, so that the
-:doc:`create_atoms <create_atoms>` command will fill the 3d simulation
-box with a single z plane of atoms - e.g.
+If using the :doc:`create_box <create_box>` command, you must define a
+simulation box which straddes z = 0.0 in the z dimension since all the
+atoms will have a z coordinate of zero.  Typicaily the width of box in
+the z dimension should be narrow, e.g. -0.5 to 0.5, but that is not
+required.  An example is:
 
 .. code-block:: LAMMPS
 
-   create_box 1 -10 10 -10 10 -0.25 0.25
+   create_box 1 -10 10 0 10 -0.25 0.25
 
-If using the :doc:`read_data <read_data>` command to read in a file of
-atom coordinates, set the "zlo zhi" values to be finite but narrow,
-similar to the create_box command settings just described.  For each
-atom in the file, assign a z coordinate so it falls inside the
-z-boundaries of the box - e.g. 0.0.
+Likewise, If using the :doc:`read_data <read_data>` command to define
+the simulation box and read in a file of atom coordinates, the default
+"zlo zhi" values are -0.5 0.5 for 2d simulations.  If the data file
+includes that header keyword the zlo/zhi values must straddle z = 0.0.
+The z coords for atoms listed in the file must be 0.0 (within epsilon
+of zero is also allowed in case the data file was generated by another
+program with finite precision).
 
-Use the :doc:`fix enforce2d <fix_enforce2d>` command as the last
-defined fix to ensure that the z-components of velocities and forces
-are zeroed out every timestep.  The reason to make it the last fix is
-so that any forces induced by other fixes will be zeroed out.
+Use the :doc:`fix enforce2d <fix_enforce2d>` command as the last fix
+defined in the input script.  It ensures that the z-components of
+velocities and forces are zeroed out every timestep.  The reason to
+make it the last fix is so that any forces added by other fixes will
+also be zeroed out.
 
-Many of the example input scripts included in the LAMMPS distribution
+Many of the example input scripts included in the examples directory
 are for 2d models.
 
 .. note::
 
    Some models in LAMMPS treat particles as finite-size spheres, as
-   opposed to point particles.  See the :doc:`atom_style sphere <atom_style>` and :doc:`fix nve/sphere <fix_nve_sphere>`
-   commands for details.  By default, for 2d simulations, such particles
-   will still be modeled as 3d spheres, not 2d discs (circles), meaning
+   opposed to point particles.  See the :doc:`atom_style sphere
+   <atom_style>` and :doc:`fix nve/sphere <fix_nve_sphere>` commands
+   for details.  By default, for 2d simulations, such particles will
+   still be modeled as 3d spheres, not 2d discs (circles), meaning
    their moment of inertia will be that of a sphere.  If you wish to
-   model them as 2d discs, see the :doc:`set density/disc <set>` command
-   and the *disc* option for the :doc:`fix nve/sphere <fix_nve_sphere>`,
-   :doc:`fix nvt/sphere <fix_nvt_sphere>`, :doc:`fix nph/sphere <fix_nph_sphere>`, :doc:`fix npt/sphere <fix_npt_sphere>`
-   commands.
+   model them as 2d discs, see the :doc:`set density/disc <set>`
+   command and the *disc* option for the :doc:`fix nve/sphere
+   <fix_nve_sphere>`, :doc:`fix nvt/sphere <fix_nvt_sphere>`,
+   :doc:`fix nph/sphere <fix_nph_sphere>`, :doc:`fix npt/sphere
+   <fix_npt_sphere>` commands.
diff --git a/doc/src/Howto_triclinic.rst b/doc/src/Howto_triclinic.rst
index 9780ec8c63..c84f424356 100644
--- a/doc/src/Howto_triclinic.rst
+++ b/doc/src/Howto_triclinic.rst
@@ -28,8 +28,10 @@ Triclinic simulation boxes
 """"""""""""""""""""""""""
 
 LAMMPS also allows simulations to be performed using triclinic
-(non-orthogonal) simulation boxes shaped as a parallelepiped with
-triclinic symmetry.
+(non-orthogonal) simulation boxes shaped as a 3d parallelepiped with
+triclinic symmetry.  For 2d simulations a triclinic simulation box is
+effectively a parallelogram; see the :doc:'Howto 2d <Howto_2d>` doc
+page for details.
 
 One use of triclinic simulation boxes is to model solid-state crystals
 with triclinic symmetry.  The :doc:`lattice <lattice>` command can be
@@ -52,9 +54,7 @@ on non-equilibrium MD (NEMD) simulations.
 Conceptually, a triclinic parallelepiped is defined with an "origin"
 at (xlo,ylo,zhi) and 3 edge vectors **A** = (ax,ay,az), **B** =
 (bx,by,bz), **C** = (cx,cy,cz) which can now be arbitrary vectors, so
-long as they are non-zero, distinct, and not co-planar.  There is no
-"right-hand rule" requirement that (**A** x **B**) point in the
-direction of **C**.
+long as they are non-zero, distinct, and not co-planar.
 
 The 4 commands listed above for defining orthogonal simulation boxes
 have triclinic options which allow for specification of the origin and
@@ -62,56 +62,52 @@ edge vectors **A**, **B**, **C**.  For each command, this can be done
 in one of two ways, for what LAMMPS calls a *general* triclinic box or
 a *restricted* triclinic box.
 
-A *general* triclinic box is specified by an origin and 9 parameters
-(ax,ay,az), (bx,by,bz), (cx,cy,cz), or 12 parameters in total.  A
-*restricted* triclinic box also has an origin, but its edge vectors
-are of the following form: **A** = (xhi-xlo,0,0), **B** =
-(xy,yhi-ylo,0), **C** = (xz,yz,zhi-zlo).  So 9 parameters in total.
+A *general* triclinic box is specified by an origin (xlo, ylo, zlo)
+and arbitrary edge vectors **A** = (ax,ay,az), **B** = (bx,by,bz), and
+**C** = (cx,cy,cz).  So there are 12 parameters in total.  Note that a
+general triclinic box can either be *right-handed* if (**A** x **B**)
+points in the direction of **C**, or it can be *left-handed* if (**A**
+x **B**) points opposite to **C**.
 
-The restricted form of edge vectors requires that **A** is along the
-x-axis, **B** is in the xy plane with a y-component in the +y
-direction, and **C** has a z-component in the +z direction.
-*Xy,xz,yz* can be zero 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 a
-restricted triclinic parallelepiped.
+A *restricted* triclinic box also has an origin (xlo,ylo,zlo), but its
+edge vectors are of the following form: **A** = (xhi-xlo,0,0), **B** =
+(xy,yhi-ylo,0), **C** = (xz,yz,zhi-zlo).  So there are 9 parameters in
+total.  The restricted form of edge vectors requires that **A** is
+along the x-axis, **B** is in the xy plane with a y-component in
+the +y direction, and **C** has a z-component in the +z direction.
+Note that a restricted triclinic box is always *right-handed* so
+that (**A** x **B**) points in the direction of **C**.
+
+The *xy,xz,yz* values can be zero or positive or negative.  They are
+called "tilt factors" because they are the amount of displacement
+applied to edges of faces of an originally orthogonal box to change it
+into a restricted triclinic parallelepiped.
 
 .. note::
 
    Any general triclinic box (i.e. solid-state crystal basis vectors)
-   can be rotated/inverted in 3d around its origin to conform to the
-   LAMMPS definition of a restricted triclinic box.  An inversion may
-   need to be applied to the rotated **C** vector to ensure its final
-   z-component is in the +z direction.  See the discussion in the next
+   can be rotated in 3d around its origin (and reflected across a
+   plane if necessary to flip from a left-handed coordinate system to
+   right-handed) in order to conform to the LAMMPS definition of a
+   restricted triclinic box.  See the discussion in the next
    sub-section about general triclinic simulation boxes in LAMMPS.
+  
+Note that the :doc:`thermo_style custom <thermo_style>` command has
+keywords for outputting the various parameters that define both
+restricted and general triclinic simulation boxes.  Thus you can check
+the restricted triclinic box parameters LAMMPS generates to
+rotate/reflect a general triclinic box to restricted triclinic form.
 
-Note that for 2d simulations a triclinic simulation box is effectively
-a parallelogram; see the :doc:'Howto 2d <Howto_2d>` doc page for
-details.
-
-The :doc:`boundary <boundary>` command sets the boundary conditions
-for the 6 faces of a restricted triclinix box (periodic, non-periodic,
-etc), similar to the way the settings apply to the 6 faces of an
-orthogonal box.  Note that if a restricted triclinic box is periodic
-in the y-dimension and has a non-zero xy tilt factor, then particles
-which exit the -y face of the box will re-enter the +y face but will
-be displaced in x by the xy tilt factor.  Similarly for z-periodicity,
-if the xz and/or yz tilt factors are non-zero, then particles which
-exit the -z face of the box will be displaced in x by the xz tilt
-factor and in y by the yz tilt factor.
-
-The :doc:`thermo_style custom <thermo_style>` command has keywords for
-outputting the parameters that define restricted and general triclinic
-simulation boxes. For restricted triclinic, this is (xlo,ylo,zlo),
-(xhi,yhi,zhi), and the xy,xz,yz tilt factors.  For general triclinic,
-this is the (xlo,ylo,zhi) origin and the 9 components of the **A**,
-**B**, **C** edge vectors.  For both orthogonal and restricted
-triclinic boxes, lx/ly/lz refer to the same box sizes, namely lx =
-xhi - xlo, etc.
+For restricted triclinic boxes there are 9 thermo keywords for
+(xlo,ylo,zlo), (xhi,yhi,zhi), and the (xy,xz,yz) tilt factors.  For
+general triclinic boxes there are 12 thermo keywords for (xlo,ylo,zhi)
+and the components of the **A**, **B**, **C** edge vectors.  For both
+orthogonal and restricted triclinic boxes, the thermo keywords
+lx/ly/lz refer to the box sizes, namely lx = xhi - xlo, etc.
 
 The remainder of this doc page explains (a) how LAMMPS operates with
 general triclinic simulation boxes, (b) mathematical transformations
-between general and restricted triclinic boxes (which may be useful
+between general and restricted triclinic boxes which may be useful
 when creating LAMMPS inputs or interpreting outputs for triclinic
 simulations, and (c) how LAMMPS uses tilt factors for restricted
 triclinic simulation boxes.
@@ -121,41 +117,85 @@ triclinic simulation boxes.
 General triclinic simulation boxes in LAMMPS
 """"""""""""""""""""""""""""""""""""""""""""
 
-LAMMPS allows specification of general triclinic simulation boxes as a
-convenience for users who may be converting data from solid-state
-crystallograhic representations for input to LAMMPS.
+LAMMPS allows specification of general triclinic simulation boxes with
+their atoms as a convenience for users who may be converting data from
+solid-state crystallograhic representations or from DFT codes for
+input to LAMMPS.  Likewise it allows output of dump files, data files,
+and thermodynamic data (e.g. pressure tensor) in a general triclinic
+format.
 
-However, internally LAMMPS only uses restricted triclinic simulation
+However, internally, LAMMPS only uses restricted triclinic simulation
 boxes.  This is for parallel efficiency and to formulate partitioning
 of the simulation box across processors, neighbor list building, and
 inter-processor communication of per-atom data with methods similar to
 those used for orthogonal boxes.
 
-This means 3 things which it is important to understand:
+This means 4 things which are important to understand:
 
 * Input of a general triclinic system is immediately converted to a
   restricted triclinic system.
-* If output of general triclinic data is requested (e.g. for atom
-  coordinates in a dump file), then conversion from restricted
-  triclinic data is done at the time of output.
-* Most importantly, other LAMMPS commands such as the :doc:`boundary
-  <boundary>` command or :doc:`region <region>` command, that refer to
-  the simulation box geometry, operate on restricted triclinic boxes,
-  even if a general triclinic box was defined initially.
+* If output of per-atom data for a general triclinic system is
+  requested (e.g. for atom coordinates in a dump file),
+  conversion from a restricted to general triclinic system is done at
+  the time of output.
+* The conversion of the simulation box and per-atom data from general
+  triclinic to restriced triclinic (and vice versa) is a rotation +
+  optional reflection from one set of coordinate axes to another.  For
+  orthogonal and restricted triclinic systems, the coordinate axes are
+  the standard x,y,z axes.  For a general triclinic system, those
+  coordinate axes are rotated in 3d.  The optional reflection flips
+  the axes from right-handed to left-handed if necessary.  The 3
+  rotated/reflected axes remain mutually orthogonal.  For all 3 kinds
+  of systems (orthogonal, restricted, general), per-atom quantities
+  (e.g. coords, velocities) are input/output as values consistent with
+  the corresponding coordinate axes.
+* Other LAMMPS commands such as the :doc:`boundary <boundary>` or
+  :doc:`region <region>` or :doc:`velocity <velocity>` or :doc:`set
+  <set>` commands, operate on restricted triclinic systems even if a
+  general triclinic system was defined initially.  For an example, see
+  the paragraph below the folliowing list.
 
-This is the list of commands that have specific general triclinic
-options:
+This is the list of commands which have general triclinic options:
 
-create_box
-create_atoms
-lattice
-read_data
-write_data
-dump atoms, dump custom
-dump_modify
-thermo_style
-thermo_modify
-read_restart, write_restart
+* :doc:`create_box <create_box>` - define a general triclinic box
+* :doc:`create_atoms <create_atoms>` - add atoms to a general triclinic box
+* :doc:`lattice <lattice>` - define a custom lattice consistent with **A**, **B**, **C** edge vectors of a general triclinic box
+* :doc:`read_data <read_data>` - read a data file for a general triclinic system
+* :doc:`write_data <write_data>` - write a data file for a general triclinic system
+* :doc:`dump atom, dump custom <dump>` - output dump snapshots in general triclinic format
+* :doc:`dump_modify <dump_modify>` - switch a dump file between restrictied and general triclinic format
+* :doc:`thermo_style <thermo_style>` - output the pressure tensor in
+  general triclinic format
+* :doc:`thermo_modify <thermo_modify>` - toggle thermo-style output
+  between restricted and general triclinic format
+* :doc:`read_restart <read_restart>` - read a restart file for a general tricliinc system
+* :doc:`write_restart <read_restart>` - write a restart file for a general tricliinc system
+
+As an example, consider the velocity of each atom in a general
+triclinic system.  In a general triclinic data file, each atom will
+have coordinates inside a general triclinic box with arbitrary edge
+vectors **A**, **B**, **C**.  If the file has a "Velocities" section
+then the velocity vector of each atom should be in a direction
+consistent with the orientation of the general triclnic coordinate
+axes.
+
+When LAMMPS internally converts the general triclinic system to
+restricted triclinic, the coordinates of all atoms are transformed
+(rotation + optional reflection) to be inside the new restricted
+triclinic box.  Likewise the velocity vectors are transformed.
+
+If the :doc:`velocity <velocity>` command is used to set an x-velocity
+component, it will use the coordinate axes of the restricted box.
+
+If the atoms and their velocities are output via the :doc:`write_data
+<write_data>` or :doc:`dump custom <dump>` commands, the coordinates
+will be transformed (inverse rotation + optional reflection) to be
+inside the general triclinic box.  Likewise the velocity vector for
+each atom will be transformed from restricted to general triclinic.
+
+Any other vector quantities associated with atoms (magnetic moments,
+spins, etc) are transformed in a similar manner back-and-forth between
+general and restricted box orientations.
 
 ----------
 
@@ -295,9 +335,11 @@ Periodicity and tilt factors for triclinic simulation boxes
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
 There is no requirement that a triclinic box be periodic in any
-dimension, though as explained above it typically should be in y or z
-if you wish enforce a shift in coordinates due to periodic boundary
-conditions across the y or z boundaries.
+dimension, though it typically should be in y or z if you wish enforce
+a shift in coordinates due to periodic boundary conditions across the
+y or z boundaries.  See the doc page for the :doc:`boundary
+<boundary>` command for an explanation of shifted coordinates for
+restricted triclinic boxes which are periodic.
 
 Some commands that work with triclinic boxes, e.g. the :doc:`fix
 deform <fix_deform>` and :doc:`fix npt <fix_nh>` commands, require
@@ -342,7 +384,6 @@ either of the commands.
 One exception to box flipping is if the first dimension in the tilt
 factor (x for xy) is non-periodic.  In that case, the limits on the
 tilt factor are not enforced, since flipping the box in that dimension
-does not change the atom positions due to non-periodicity.  In this
-mode, the system tilts to large angles, the simulation will simply
+would not change the atom positions due to non-periodicity.  In this
+mode, if the system tilts to large angles, the simulation will simply
 become inefficient, due to the highly skewed simulation box.
-
diff --git a/doc/src/boundary.rst b/doc/src/boundary.rst
index 8e019e801c..772c72cd31 100644
--- a/doc/src/boundary.rst
+++ b/doc/src/boundary.rst
@@ -42,8 +42,10 @@ commands.
 The style *p* means the box is periodic, so that particles interact
 across the boundary, and they can exit one end of the box and re-enter
 the other end.  A periodic dimension can change in size due to
-constant pressure boundary conditions or box deformation (see the :doc:`fix npt <fix_nh>` and :doc:`fix deform <fix_deform>` commands).  The *p*
-style must be applied to both faces of a dimension.
+constant pressure boundary conditions or box deformation (see the
+:doc:`fix npt <fix_nh>` and :doc:`fix deform <fix_deform>` commands).
+The *p* style must be applied to both faces of a dimension.  For 2d
+simulations the z dimension must be periodic (which is the default).
 
 The styles *f*, *s*, and *m* mean the box is non-periodic, so that
 particles do not interact across the boundary and do not move from one
@@ -76,28 +78,44 @@ atoms becomes less than 50.0.  This can be useful if you start a
 simulation with an empty box or if you wish to leave room on one side
 of the box, e.g. for atoms to evaporate from a surface.
 
-For triclinic (non-orthogonal) simulation boxes, if the second dimension
-of a tilt factor (e.g. y for xy) is periodic, then the periodicity is
-enforced with the tilt factor offset.  If the first dimension is
-shrink-wrapped, then the shrink wrapping is applied to the tilted box
-face, to encompass the atoms.  E.g. for a positive xy tilt, the xlo
-and xhi faces of the box are planes tilting in the +y direction as y
-increases.  These tilted planes are shrink-wrapped around the atoms to
-determine the x extent of the box.
-
+LAMMPS also allows use of triclinic (non-orthogonal) simulation boxes.
 See the :doc:`Howto triclinic <Howto_triclinic>` page for a
-geometric description of triclinic boxes, as defined by LAMMPS, and
-how to transform these parameters to and from other commonly used
-triclinic representations.
+description of both general and restricted triclinic boxes and how to
+define them.  General triclinic boxes (arbitrary edge vectors **A**,
+**B**, and **C**) are converted internally to restricted triclinic
+boxes with tilt factors (xy,xz,yz) added to skew an otherwise
+orthogonal box.
+
+The boundary <boundary> command settings expalined above for the 6
+faces of an orthogonal box also apply in similar manner to the 6 faces
+of a restricted triclinix box (and thus to the corresponding 6 faces
+of a general triclinic box), with the following context.
+
+if the second dimension of a tilt factor (e.g. y for xy) is periodic,
+then the periodicity is enforced with the tilt factor offset.  This
+means that for y periodicity a particle which exits the lower y
+boundary is displaced in the x-direction by xy before it re-enters the
+upper y boundary.  And vice versa if a particle exits the upper y
+boundary.  Likewise the ghost atoms surrounding a particle near the
+lower y boundary include images of particles near the upper y-boundary
+which are displaced in the x-direction by xy.  Similar rules apply for
+z-periodicity and the xz and/or yz tilt factors.
+
+If the first dimension of a tilt factor is shrink-wrapped, then the
+shrink wrapping is applied to the tilted box face, to encompass the
+atoms.  E.g. for a positive xy tilt, the xlo and xhi faces of the box
+are planes tilting in the +y direction as y increases.  The position
+of these tilted planes are adjusted dynamically to shrink-wrap around
+the atoms to determine the xlo and xhi extents of the box.
 
 Restrictions
 """"""""""""
 
 This command cannot be used after the simulation box is defined by a
-:doc:`read_data <read_data>` or :doc:`create_box <create_box>` command or
-:doc:`read_restart <read_restart>` command.  See the
-:doc:`change_box <change_box>` command for how to change the simulation
-box boundaries after it has been defined.
+:doc:`read_data <read_data>` or :doc:`create_box <create_box>` command
+or :doc:`read_restart <read_restart>` command.  See the
+:doc:`change_box <change_box>` command for how to change the
+simulation box boundaries after it has been defined.
 
 For 2d simulations, the z dimension must be periodic.
 
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index 2709bf87e5..1d81acb51e 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -325,14 +325,14 @@ default.
 * *avec* = first edge vector of a general triclinic simulation box (3 values)
 * *bvec* = second edge vector of a general triclinic simulation box (3 values)
 * *cvec* = third edge vector of a general triclinic simulation box (3 values)
-* *abc origin* = origin on a general triclinic simulation box (3 values)
+* *abc origin* = origin of a general triclinic simulation box (3 values)
 
 ----------
 
 Header specification of the simulation box size and shape
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-The final 8 keywords in the list of header keywords are for simulation
+The last 8 keywords in the list of header keywords are for simulation
 boxes of 3 kinds which LAMMPS supports:
 
 * orthogonal box = faces are perpendicular to the xyz coordinate axes
@@ -348,13 +348,15 @@ the :doc:`units <units>` command for details.
 
 For all 3 kinds of simulation boxes, the system may be periodic or
 non-periodic in any dimension; see the :doc:`boundary <boundary>`
-command.  When the simulation box is created by the read_data command,
-it is also partitioned into a regular 3d grid of subdomains, one per
+command for details.
+
+When the simulation box is created by the read_data command, it is
+also partitioned into a regular 3d grid of subdomains, one per
 processor, based on the number of processors being used and the
 settings of the :doc:`processors <processors>` command.  For each kind
-of simulatino box the subdomains have the same shape as the simulation
+of simulation box the subdomains have the same shape as the simulation
 box, i.e. smaller orthogonal bricks for orthogonal boxes, smaller
-tilted bricks for triclinic boxes.  The partitioning can later be
+parallelepipeds for triclinic boxes.  The partitioning can later be
 changed by the :doc:`balance <balance>` or :doc:`fix balance
 <fix_balance>` commands.
 
@@ -375,7 +377,7 @@ parallelepiped.
 
 The :doc:`Howto_triclinic <Howto_triclinic>` doc page discusses the
 tilt factors in detail and explains that the resulting edge vectors of
-the restricted triclinic box are:
+a restricted triclinic box are:
 
 * **A** = (xhi-xlo,0,0)
 * **B** = (xy,yhi-ylo,0)
@@ -400,10 +402,11 @@ restricted triclinic simulation box is effectively a parallelogram.
    (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 the case.
+   command which also describes the shifting by the tilt factor.  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 the case.
 
 .. note::
 
@@ -413,8 +416,8 @@ restricted triclinic simulation box is effectively a parallelogram.
    :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 should be
    between :math:`-5` and :math:`5`.  LAMMPS will issue a warning if
-   this is not the case.  See the :doc:`Howto_triclinic
-   <Howto_triclinic>` doc page for more details.
+   this is not the case.  See the last sub-section of the
+   :doc:`Howto_triclinic <Howto_triclinic>` doc page for more details.
 
 .. note::
 
@@ -449,27 +452,33 @@ For 2d simulations, *cvec* = (0,0,1) is required, and the 3rd value of
 
    LAMMPS allows specification of general triclinic simulation boxes
    as a convenience for users who may be converting data from
-   solid-state crystallograhic representations for input to LAMMPS.
-   However, as explained on the :doc:`Howto_triclinic
-   <Howto_triclinic>` doc page, internally LAMMPS only uses restricted
-   triclinic simulation boxes.  This means the box and atom
-   information (coordinates, velocities) in the data file are
-   converted from general to restricted triclinic form as soon as the
-   file is read.  The :doc:`Howto_triclinic <Howto_triclinic>` doc
-   page also discusses other LAMMPS commands which can input/output
-   general triclinic representations of the simulation box and
-   per-atom data.
+   solid-state crystallograhic representations or ftom DFT codes for
+   input to LAMMPS.  However, as explained on the
+   :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally
+   LAMMPS only uses restricted triclinic simulation boxes.  This means
+   the box and per-atom information (e.g. coordinates, velocities) in
+   the data file are converted from general to restricted triclinic
+   form as soon as the file is read.  This means other sections of the
+   data file must specify their per-atom data appropriately.  This
+   requirement is explained below for the relevant sections.  The
+   :doc:`Howto_triclinic <Howto_triclinic>` doc page also discusses
+   other LAMMPS commands which can input/output general triclinic
+   representations of the simulation box and per-atom data.
 
 The following explanations apply to all 3 kinds of simulation boxes:
 orthogonal, restricted triclinic, and general triclinic.
 
 If the system is periodic (in a dimension), then atom coordinates can
 be outside the bounds (in that dimension); they will be remapped (in a
-periodic sense) back inside the box.  Note that if the *add* option is
-being used to add atoms to a simulation box that already exists, this
-periodic remapping will be performed using simulation box bounds that
-are the union of the existing box and the box boundaries in the new
-data file.
+periodic sense) back inside the box.  For triclinic boxes, periodicity
+in x,y,z refers to the faces of the parallelepided defined by the
+**A**,**B**,**C** edge vectors of the simuation box.  See the
+:doc:`boundary <boundary>` command doc page for a fuller discussion.
+     
+Note that if the *add* option is being used to add atoms to a
+simulation box that already exists, this periodic remapping will be
+performed using simulation box bounds that are the union of the
+existing box and the box boundaries in the new data file.
 
 If the system is non-periodic (in a dimension), then an image flag for
 that direction has no meaning, since there cannot be periodic images
@@ -770,10 +779,13 @@ of analysis.
 
    For orthogonal and restricted and general triclinic simulation
    boxes, the atom coordinates (x,y,z) listed in this section should
-   be inside the corresponding simulation box.  For general triclinic
-   boxes that means the box defined by the 3 edge vectors specified by
-   the *avec*, *bvec*, *cvec* header keywords.  See the discussion
-   above in the header section about how atom coordinates outside the
+   be inside the corresponding simulation box.  For restricted
+   triclinic boxes that means the parallelepiped defined by the by the
+   *xlo xhi*, *ylo yhi*, *zlo zhi*, and *xy xz yz*, keywords.  For
+   general triclinic boxes that means the parallelepiped defined by
+   the 3 edge vectors and origin specified by the *avec*, *bvec*,
+   *cvec*, and *abc origin* header keywords.  See the discussion in
+   the header section above about how atom coordinates outside the
    simulation box are (or are not) remapped to be inside the box.
 
 .. list-table::
@@ -853,18 +865,21 @@ The per-atom values have these meanings and units, listed alphabetically:
 * lineflag = 1 for line segment particles, 0 for point or spherical particles
 * mass = mass of particle (mass units)
 * molecule-ID = integer ID of molecule the atom belongs to
-* mux,muy,muz = components of dipole moment of atom (dipole units)
+* mux,muy,muz = components of dipole moment of atom (dipole units) (see general triclinic comment below)
+* normx,normy,normz = components of dielectric dipole moment of atom (dipole
+  units) (see general triclinic comment below)
 * q = charge on atom (charge units)
 * rho = density (need units) for SPH particles
 * sp = magnitude of magnetic spin of atom (Bohr magnetons)
-* spx,spy,spz = components of magnetic spin of atom (unit vector)
+* spx,spy,spz = components of magnetic spin of atom (unit vector) (see general triclinic comment below)
 * template-atom = which atom within a template molecule the atom is
 * template-index = which molecule within the molecule template the atom is part of
 * theta = internal temperature of a DPD particle
 * triangleflag = 1 for triangular particles, 0 for point or spherical particles
 * volume = volume of Peridynamic particle (distance\^3 units)
 * x,y,z = coordinates of atom (distance units)
-* x0,y0,z0 = original (strain-free) coordinates of atom (distance units)
+* x0,y0,z0 = original (strain-free) coordinates of atom (distance
+  units) (see general triclinic comment below)
 
 The units for these quantities depend on the unit style; see the
 :doc:`units <units>` command for details.
@@ -873,6 +888,21 @@ For 2d simulations, z must be specified as 0.0.  If the data file is
 created by another program, then z values for a 2d simulation can be
 within epsilon of 0.0, and LAMMPS will force them to zero.
 
+If the data file defines a general triclinic box, then the following
+per-atom values in the list above are per-atom vectors: (mux,muy,muz),
+(normx,normy,normz), (spx,spy,spz).  They should be specified with
+values for the rotated coordinate axes of the general triclinic box.
+Likewise, (x0,y0,z0) are per-atom coordinates and should be values
+inside the general triclinic box, the same as explained for (x,y,z)
+above.  See the :doc:`Howto triclinic <Howto_triclininc>` doc page for
+more details.
+
+If the data file defines a general triclinic box, then each of the 3
+vectors (translational velocity, angular momentum, angule velocity)
+sholld be specified for the rotated coordinate axes of the general
+triclinic box.  See the :doc:`Howto triclinic <Howto_triclininc>` doc
+page for more details.
+
 The atom-ID is used to identify the atom throughout the simulation and
 in dump files.  Normally, it is a unique value from 1 to Natoms for
 each atom.  Unique values larger than Natoms can be used, but they
@@ -1060,8 +1090,9 @@ the "bodies" keyword.
 
 Each body can have a variable number of integer and/or floating-point
 values.  The number and meaning of the values is defined by the body
-style, as described in the :doc:`Howto body <Howto_body>` doc page.  The
-body style is given as an argument to the :doc:`atom_style body <atom_style>` command.
+style, as described in the :doc:`Howto body <Howto_body>` doc page.
+The body style is given as an argument to the :doc:`atom_style body
+<atom_style>` command.
 
 The Ninteger and Ndouble values determine how many integer and
 floating-point values are specified for this particle.  Ninteger and
@@ -1276,10 +1307,10 @@ and a general discussion of how type labels can be used.
 
        12 1 2 1 1 0 0 0
 
-The *Ellipsoids* section must appear if :doc:`atom_style ellipsoid <atom_style>` is used and any atoms are listed in the
-*Atoms* section with an ellipsoidflag = 1.  The number of ellipsoids
-should be specified in the header section via the "ellipsoids"
-keyword.
+The *Ellipsoids* section must appear if :doc:`atom_style ellipsoid
+<atom_style>` is used and any atoms are listed in the *Atoms* section
+with an ellipsoidflag = 1.  The number of ellipsoids should be
+specified in the header section via the "ellipsoids" keyword.
 
 The 3 shape values specify the 3 diameters or aspect ratios of a
 finite-size ellipsoidal particle, when it is oriented along the 3
@@ -1297,6 +1328,13 @@ the quaternion that represents its new orientation is given by
 LAMMPS normalizes each atom's quaternion in case (a,b,c) is not
 specified as a unit vector.
 
+If the data file defines a general triclinic box, then the quaternion
+for each ellipsoid should be specified for its orientation in the
+general triclinic system with respect to the standard xyz axes (not
+the rotated coordinate axes of the general triclinic system).  When
+the general triclinic box is transformed to a restricted triclinic
+box, the ellipsoid quaternions will be altered appropriately.
+
 The *Ellipsoids* section must appear after the *Atoms* section.
 
 ----------
@@ -1420,6 +1458,12 @@ the line segment with a unit vector in the +z direction, gives an
 I.e. normal = (c2-c1) x (0,0,1).  This orientation may be important
 for defining some interactions.
 
+If the data file defines a general triclinic box, the (x1,y1) and
+(x2,y2) values should be within (or near) its parallelogram area,
+i.e. near the x,y coordinates of the line segment as defined in the
+Atoms section.  See the :doc:`Howto triclinic <Howto_triclininc>` doc
+page for more details.
+
 The *Lines* section must appear after the *Atoms* section.
 
 ----------
@@ -1541,9 +1585,10 @@ via the :doc:`pair_coeff <pair_coeff>` command in the input script.
 
        12 0.0 0.0 0.0 2.0 0.0 1.0 0.0 2.0 1.0
 
-The *Triangles* section must appear if :doc:`atom_style tri <atom_style>` is used and any atoms are listed in the *Atoms*
-section with a triangleflag = 1.  The number of lines should be
-specified in the header section via the "triangles" keyword.
+The *Triangles* section must appear if :doc:`atom_style tri
+<atom_style>` is used and any atoms are listed in the *Atoms* section
+with a triangleflag = 1.  The number of lines should be specified in
+the header section via the "triangles" keyword.
 
 The 3 corner points are the corner points of the triangle.  The
 ordering of the 3 points should be such that using a right-hand rule
@@ -1551,6 +1596,12 @@ to go from point1 to point2 to point3 gives an "outward" normal vector
 to the face of the triangle.  I.e. normal = (c2-c1) x (c3-c1).  This
 orientation may be important for defining some interactions.
 
+If the data file defines a general triclinic box, the (x1,y1,z1),
+(x2,y2,z2), (x3,y3,z3) corner points should be within (or near) its
+parallelepiped volume, i.e. near the x,y,z coordinates of the triangle
+as defined in the Atoms section.  See the :doc:`Howto triclinic
+<Howto_triclininc>` doc page for more details.
+
 The *Triangles* section must appear after the *Atoms* section.
 
 ----------
@@ -1590,6 +1641,12 @@ Vx, vy, vz, and ervel are in :doc:`units <units>` of velocity.  Lx, ly,
 lz are in units of angular momentum (distance-velocity-mass).  Wx, Wy,
 Wz are in units of angular velocity (radians/time).
 
+If the data file defines a general triclinic box, then each of the 3
+vectors (translational velocity, angular momentum, angular velocity)
+should be specified for the rotated coordinate axes of the general
+triclinic box.  See the :doc:`Howto triclinic <Howto_triclininc>` doc
+page for more details.
+
 For atom_style hybrid, following the 4 initial values (ID,vx,vy,vz),
 specific values for each sub-style must be listed.  The order of the
 sub-styles is the same as they were listed in the

From 201f8cda9a72f25bc6ad9d7da7afc0ed97c62ff8 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Thu, 12 Oct 2023 06:49:59 -0600
Subject: [PATCH 025/149] more updates

---
 src/atom_vec_body.cpp      | 86 --------------------------------------
 src/atom_vec_body.h        |  5 ---
 src/atom_vec_ellipsoid.cpp | 86 --------------------------------------
 src/atom_vec_ellipsoid.h   |  5 ---
 src/domain.cpp             | 18 ++++----
 src/domain.h               |  1 -
 src/dump_atom.cpp          | 51 ++++++++++++----------
 src/dump_custom.cpp        | 12 ------
 8 files changed, 39 insertions(+), 225 deletions(-)

diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index 898b065749..fd590ad5fe 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -53,8 +53,6 @@ AtomVecBody::AtomVecBody(LAMMPS *lmp) : AtomVec(lmp)
   nlocal_bonus = nghost_bonus = nmax_bonus = 0;
   bonus = nullptr;
 
-  quat_hold = nullptr;
-
   bptr = nullptr;
 
   if (sizeof(double) == sizeof(int))
@@ -551,90 +549,6 @@ void AtomVecBody::data_atom_post(int ilocal)
   angmom[ilocal][2] = 0.0;
 }
 
-/* ----------------------------------------------------------------------
-   convert read_data file info from general to restricted triclinic
-   parent class operates on data from Velocities section of data file
-   child class operates on bonus quat
-------------------------------------------------------------------------- */
-
-void AtomVecBody::read_data_general_to_restricted(int nlocal_previous, int nlocal)
-{
-  AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
-
-  double quat[4];
-  double *bquat;
-  
-  for (int i = nlocal_previous; i < nlocal; i++) {
-    if (body[i] < 0) continue;
-    bquat = bonus[body[i]].quat;
-    MathExtra::quatquat(domain->quat_g2r,bquat,quat);
-    bquat[0] = quat[0];
-    bquat[1] = quat[1];
-    bquat[2] = quat[2];
-    bquat[3] = quat[3];
-    MathExtra::qnormalize(bquat);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   convert info output by write_data from restricted to general triclinic
-   parent class operates on x and data from Velocities section of data file
-   child class operates on bonus quat
-------------------------------------------------------------------------- */
-
-void AtomVecBody::write_data_restricted_to_general()
-{
-  AtomVec::write_data_restricted_to_general();
-
-  double quat[4];
-  double *bquat;
-  double *quat_r2g = domain->quat_r2g;
-    
-  memory->create(quat_hold,nlocal_bonus,4,"atomvec:quat_hold");
-  
-  for (int i = 0; i < nlocal_bonus; i++) {
-    bquat = bonus[i].quat;
-    quat_hold[i][0] = bquat[0];
-    quat_hold[i][1] = bquat[1];
-    quat_hold[i][2] = bquat[2];
-    quat_hold[i][3] = bquat[3];
-
-    MathExtra::quatquat(quat_r2g,bquat,quat);
-    bquat[0] = quat[0];
-    bquat[1] = quat[1];
-    bquat[2] = quat[2];
-    bquat[3] = quat[3];
-    MathExtra::qnormalize(bquat);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   restore info output by write_data to restricted triclinic
-   original data is in "hold" arrays
-   parent class operates on x and data from Velocities section of data file
-   child class operates on bonus quat
-------------------------------------------------------------------------- */
-
-void AtomVecBody::write_data_restore_restricted()
-{
-  AtomVec::write_data_restore_restricted();
-
-  if (!quat_hold) return;
-
-  double *bquat;
-  
-  for (int i = 0; i < nlocal_bonus; i++) {
-    bquat = bonus[i].quat;
-    bquat[0] = quat_hold[i][0];
-    bquat[1] = quat_hold[i][1];
-    bquat[2] = quat_hold[i][2];
-    bquat[3] = quat_hold[i][3];
-  }
-  
-  memory->destroy(quat_hold);
-  quat_hold = nullptr;
-}
-
 /* ----------------------------------------------------------------------
    unpack one body from Bodies section of data file
 ------------------------------------------------------------------------- */
diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h
index 955b4f4587..e02fd3bbb0 100644
--- a/src/atom_vec_body.h
+++ b/src/atom_vec_body.h
@@ -60,9 +60,6 @@ class AtomVecBody : public AtomVec {
 
   void create_atom_post(int) override;
   void data_atom_post(int) override;
-  void read_data_general_to_restricted(int, int);
-  void write_data_restricted_to_general();
-  void write_data_restore_restricted();
   void pack_data_pre(int) override;
   void pack_data_post(int) override;
 
@@ -81,8 +78,6 @@ class AtomVecBody : public AtomVec {
   double *rmass, *radius;
   double **angmom;
 
-  double **quat_hold;
-
   int nghost_bonus, nmax_bonus;
   int intdoubleratio;    // sizeof(double) / sizeof(int)
   int body_flag;
diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index d51f7af78f..3cc8f6362d 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -49,8 +49,6 @@ AtomVecEllipsoid::AtomVecEllipsoid(LAMMPS *lmp) : AtomVec(lmp)
   nlocal_bonus = nghost_bonus = nmax_bonus = 0;
   bonus = nullptr;
 
-  quat_hold = nullptr;
-  
   // strings with peratom variables to include in each AtomVec method
   // strings cannot contain fields in corresponding AtomVec default strings
   // order of fields in a string does not matter
@@ -460,90 +458,6 @@ void AtomVecEllipsoid::data_atom_post(int ilocal)
   angmom[ilocal][2] = 0.0;
 }
 
-/* ----------------------------------------------------------------------
-   convert read_data file info from general to restricted triclinic
-   parent class operates on data from Velocities section of data file
-   child class operates on bonus quat
-------------------------------------------------------------------------- */
-
-void AtomVecEllipsoid::read_data_general_to_restricted(int nlocal_previous, int nlocal)
-{
-  AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
-
-  double quat[4];
-  double *bquat;
-  
-  for (int i = nlocal_previous; i < nlocal; i++) {
-    if (ellipsoid[i] < 0) continue;
-    bquat = bonus[ellipsoid[i]].quat;
-    MathExtra::quatquat(domain->quat_g2r,bquat,quat);
-    bquat[0] = quat[0];
-    bquat[1] = quat[1];
-    bquat[2] = quat[2];
-    bquat[3] = quat[3];
-    MathExtra::qnormalize(bquat);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   convert info output by write_data from restricted to general triclinic
-   parent class operates on x and data from Velocities section of data file
-   child class operates on bonus quat
-------------------------------------------------------------------------- */
-
-void AtomVecEllipsoid::write_data_restricted_to_general()
-{
-  AtomVec::write_data_restricted_to_general();
-
-  double quat[4];
-  double *bquat;
-  double *quat_r2g = domain->quat_r2g;
-
-  memory->create(quat_hold,nlocal_bonus,4,"atomvec:quat_hold");
-  
-  for (int i = 0; i < nlocal_bonus; i++) {
-    bquat = bonus[i].quat;
-    quat_hold[i][0] = bquat[0];
-    quat_hold[i][1] = bquat[1];
-    quat_hold[i][2] = bquat[2];
-    quat_hold[i][3] = bquat[3];
-
-    MathExtra::quatquat(quat_r2g,bquat,quat);
-    bquat[0] = quat[0];
-    bquat[1] = quat[1];
-    bquat[2] = quat[2];
-    bquat[3] = quat[3];
-    MathExtra::qnormalize(bquat);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   restore info output by write_data to restricted triclinic
-   original data is in "hold" arrays
-   parent class operates on x and data from Velocities section of data file
-   child class operates on bonus quat
-------------------------------------------------------------------------- */
-
-void AtomVecEllipsoid::write_data_restore_restricted()
-{
-  AtomVec::write_data_restore_restricted();
-
-  if (!quat_hold) return;
-
-  double *bquat;
-  
-  for (int i = 0; i < nlocal_bonus; i++) {
-    bquat = bonus[i].quat;
-    bquat[0] = quat_hold[i][0];
-    bquat[1] = quat_hold[i][1];
-    bquat[2] = quat_hold[i][2];
-    bquat[3] = quat_hold[i][3];
-  }
-  
-  memory->destroy(quat_hold);
-  quat_hold = nullptr;
-}
-
 /* ----------------------------------------------------------------------
    modify values for AtomVec::pack_data() to pack
 ------------------------------------------------------------------------- */
diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h
index 3d6815fff0..6e06d773fc 100644
--- a/src/atom_vec_ellipsoid.h
+++ b/src/atom_vec_ellipsoid.h
@@ -53,9 +53,6 @@ class AtomVecEllipsoid : public AtomVec {
 
   void create_atom_post(int) override;
   void data_atom_post(int) override;
-  void read_data_general_to_restricted(int, int);
-  void write_data_restricted_to_general();
-  void write_data_restore_restricted();
   void pack_data_pre(int) override;
   void pack_data_post(int) override;
 
@@ -73,8 +70,6 @@ class AtomVecEllipsoid : public AtomVec {
   double *rmass;
   double **angmom;
 
-  double **quat_hold;
-
   int nghost_bonus, nmax_bonus;
   int ellipsoid_flag;
   double rmass_one;
diff --git a/src/domain.cpp b/src/domain.cpp
index 68eafab356..379b626d80 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -632,17 +632,17 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
   if (bvec1[2] > 0.0) theta2 = -theta2;
   MathExtra::axisangle_to_quat(xaxis,theta2,quat2);
 
-  // quat_g2r = rotation via single quat = quat2 * quat1
+  // quat_single = rotation via single quat = quat2 * quat1
   // quat_r2g = rotation from restricted to general
   // rotate_g2r = general to restricted rotation matrix
   //   include flip of C vector if needed to obey right-hand rule
   // rotate_r2g = restricted to general rotation matrix
   //   simply a transpose of rotate_g2r since orthonormal
 
-  MathExtra::quatquat(quat2,quat1,quat_g2r);
-  MathExtra::qconjugate(quat_g2r,quat_r2g);
+  double quat_single[4];
+  MathExtra::quatquat(quat2,quat1,quat_single);
 
-  MathExtra::quat_to_mat(quat_g2r,rotate_g2r);
+  MathExtra::quat_to_mat(quat_single,rotate_g2r);
 
   if (triclinic_general_flip) {
     rotate_g2r[2][0] = -rotate_g2r[2][0];
@@ -675,11 +675,13 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
   printf("Rotvec1: %g %g %g\n",rot1[0],rot1[1],rot1[2]);
   printf("Theta2: %g\n",theta2);
   printf("Rotvec2: %g %g %g\n",xaxis[0],xaxis[1],xaxis[2]);
-  printf("Quat: %g %g %g %g\n",quat_g2r[0],quat_g2r[1],quat_g2r[2],quat_g2r[3]);
-  double angle = 2.0*acos(quat_g2r[0]);
+  printf("Quat: %g %g %g %g\n",
+         quat_single[0],quat_single[1],quat_single[2],quat_single[3]);
+  double angle = 2.0*acos(quat_single[0]);
   printf("Theta: %g\n",angle);
-  printf("Rotvec: %g %g %g\n",quat_g2r[1]/sin(0.5*angle),quat_g2r[2]/sin(0.5*angle),
-         quat_g2r[3]/sin(0.5*angle));
+  printf("Rotvec: %g %g %g\n",
+         quat_single[1]/sin(0.5*angle),quat_single[2]/sin(0.5*angle),
+         quat_single[3]/sin(0.5*angle));
   printf("Aprime: %g %g %g\n",aprime[0],aprime[1],aprime[2]);
   printf("Bprime: %g %g %g\n",bprime[0],bprime[1],bprime[2]);
   printf("Cprime: %g %g %g\n",cprime[0],cprime[1],cprime[2]);
diff --git a/src/domain.h b/src/domain.h
index 61a88724e7..34714cf6e3 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -93,7 +93,6 @@ class Domain : protected Pointers {
   // boxlo = lower left corner
 
   double avec[3], bvec[3], cvec[3];  // ABC edge vectors of general triclinic box
-  double quat_g2r[4], quat_r2g[4];   // quaternions for general <--> restricted rotations
   double rotate_g2r[3][3];           // rotation matrix from general --> restricted tri
   double rotate_r2g[3][3];           // rotation matrix from restricted --> general tri
 
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index 151446bdfd..38c8431269 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -91,9 +91,6 @@ void DumpAtom::init_style()
 
   // setup function ptrs
 
-  if (scale_flag && triclinic_general)
-    error->all(FLERR,"Dump atom cannot use scale and triclinic/general settings");
-
   if (binary && domain->triclinic == 0)
     header_choice = &DumpAtom::header_binary;
   else if (binary && triclinic_general == 1)
@@ -107,26 +104,36 @@ void DumpAtom::init_style()
   else if (!binary && domain->triclinic == 1)
     header_choice = &DumpAtom::header_item_triclinic;
 
-  if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 0)
-    pack_choice = &DumpAtom::pack_scale_noimage;
-  else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 0)
-    pack_choice = &DumpAtom::pack_scale_image;
+  if (scale_flag == 0) {
+    if (image_flag == 0) {
+      if (triclinic_general == 1) {
+        pack_choice = &DumpAtom::pack_noscale_noimage_triclinic_general;
+      } else {
+        pack_choice = &DumpAtom::pack_noscale_noimage;
+      }
+    } else if (image_flag == 1) {
+      if (triclinic_general == 1) {
+        pack_choice = &DumpAtom::pack_noscale_image_triclinic_general;
+      } else {
+        pack_choice = &DumpAtom::pack_noscale_image;
+      }
+    }
+  } else if (scale_flag == 1) {
+    if (image_flag == 0) {
+      if (domain->triclinic == 0) {
+        pack_choice = &DumpAtom::pack_scale_noimage;
+      } else {
+        pack_choice = &DumpAtom::pack_scale_noimage_triclinic;
+      }
+    } else if (image_flag == 1) {
+      if (domain->triclinic == 0) {
+        pack_choice = &DumpAtom::pack_scale_image;
+      } else {
+        pack_choice = &DumpAtom::pack_scale_image_triclinic;
+      }
+    }
+  }
   
-  else if (scale_flag == 0 && image_flag == 0 && triclinic_general == 1)
-    pack_choice = &DumpAtom::pack_noscale_noimage_triclinic_general;
-  else if (scale_flag == 0 && image_flag == 1 && triclinic_general == 1)
-    pack_choice = &DumpAtom::pack_noscale_image_triclinic_general;
-  
-  else if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 1)
-    pack_choice = &DumpAtom::pack_scale_noimage_triclinic;
-  else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 1)
-    pack_choice = &DumpAtom::pack_scale_image_triclinic;
-  
-  else if (scale_flag == 0 && image_flag == 0)
-    pack_choice = &DumpAtom::pack_noscale_noimage;
-  else if (scale_flag == 0 && image_flag == 1)
-    pack_choice = &DumpAtom::pack_noscale_image;
-
   if (image_flag == 0) convert_choice = &DumpAtom::convert_noimage;
   else convert_choice = &DumpAtom::convert_image;
 
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 2e478fd5e9..9554247aff 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -1354,20 +1354,14 @@ int DumpCustom::parse_fields(int narg, char **arg)
       else pack_choice[iarg] = &DumpCustom::pack_z;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"xs") == 0) {
-      if (triclinic_general)
-        error->all(FLERR,"Dump custom xs property not supported for general triclinic");
       if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xs_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_xs;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"ys") == 0) {
-      if (triclinic_general)
-        error->all(FLERR,"Dump custom ys property not supported for general triclinic");
       if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_ys_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_ys;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"zs") == 0) {
-      if (triclinic_general)
-        error->all(FLERR,"Dump custom zs property not supported for general triclinic");
       if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zs_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_zs;
       vtype[iarg] = Dump::DOUBLE;
@@ -1387,20 +1381,14 @@ int DumpCustom::parse_fields(int narg, char **arg)
       else pack_choice[iarg] = &DumpCustom::pack_zu;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"xsu") == 0) {
-      if (triclinic_general)
-        error->all(FLERR,"Dump custom xsu property not supported for general triclinic");
       if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xsu_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_xsu;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"ysu") == 0) {
-      if (triclinic_general)
-        error->all(FLERR,"Dump custom ysu property not supported for general triclinic");
       if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_ysu_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_ysu;
       vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"zsu") == 0) {
-      if (triclinic_general)
-        error->all(FLERR,"Dump custom zsu property not supported for general triclinic");
       if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zsu_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_zsu;
       vtype[iarg] = Dump::DOUBLE;

From a4a7b9c5007df4c63c98c31807edb82b3c29820f Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Fri, 20 Oct 2023 14:01:24 -0600
Subject: [PATCH 026/149] formatting

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

diff --git a/src/domain.cpp b/src/domain.cpp
index d5414ece56..47295c338c 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -756,7 +756,6 @@ void Domain::restricted_to_general_vector(double *v)
   v[2] = vnew[2];
 }
 
-
 void Domain::restricted_to_general_vector(double *v, double *vnew)
 {
   MathExtra::matvec(rotate_r2g,v,vnew);

From 6fe6395ab29a002f0f264573359fee7563ecc640 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Fri, 3 Nov 2023 14:52:41 -0600
Subject: [PATCH 027/149] reset quats for ellipsoids for general <-> restriced
 triclinic

---
 src/atom_vec_ellipsoid.cpp | 77 ++++++++++++++++++++++++++++++++++++++
 src/atom_vec_ellipsoid.h   |  7 +++-
 src/domain.cpp             |  2 +-
 src/math_extra.cpp         | 25 ++++++++++++-
 src/math_extra.h           |  1 +
 5 files changed, 109 insertions(+), 3 deletions(-)

diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index 3cc8f6362d..9b64426224 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -536,6 +536,83 @@ void AtomVecEllipsoid::write_data_bonus(FILE *fp, int n, double *buf, int /*flag
   }
 }
 
+/* ----------------------------------------------------------------------
+   convert read_data file info from general to restricted triclinic
+   parent class operates on data from Velocities section of data file
+   child class operates on ellipsoid quaternion
+------------------------------------------------------------------------- */
+
+void AtomVecEllipsoid::read_data_general_to_restricted(int nlocal_previous, int nlocal)
+{
+  int j;
+  
+  AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
+
+  // quat_g2r = quat that rotates from general to restricted triclinic
+  // quat_new = ellipsoid quat converted to restricted triclinic
+  
+  double quat_g2r[4],quat_new[4];
+  MathExtra::mat_to_quat(domain->rotate_g2r,quat_g2r);
+  
+  for (int i = nlocal_previous; i < nlocal; i++) {
+    if (ellipsoid[i] < 0) continue;
+    j = ellipsoid[i];
+    MathExtra::quatquat(quat_g2r,bonus[j].quat,quat_new);
+    bonus[j].quat[0] = quat_new[0];
+    bonus[j].quat[1] = quat_new[1];
+    bonus[j].quat[2] = quat_new[2];
+    bonus[j].quat[3] = quat_new[3];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   convert info output by write_data from restricted to general triclinic
+   parent class operates on x and data from Velocities section of data file
+   child class operates on ellipsoid quaternion
+------------------------------------------------------------------------- */
+
+void AtomVecEllipsoid::write_data_restricted_to_general()
+{
+  AtomVec::write_data_restricted_to_general();
+
+  memory->create(quat_hold,nlocal_bonus,4,"atomvec:quat_hold");
+
+  for (int i = 0; i < nlocal_bonus; i++)
+    memcpy(quat_hold[i],bonus[i].quat,4*sizeof(double));
+
+  // quat_r2g = quat that rotates from restricted to general triclinic
+  // quat_new = ellipsoid quat converted to general triclinic
+  
+  double quat_r2g[4],quat_new[4];
+  MathExtra::mat_to_quat(domain->rotate_r2g,quat_r2g);
+
+  for (int i = 0; i < nlocal_bonus; i++) {
+    MathExtra::quatquat(quat_r2g,bonus[i].quat,quat_new);
+    bonus[i].quat[0] = quat_new[0];
+    bonus[i].quat[1] = quat_new[1];
+    bonus[i].quat[2] = quat_new[2];
+    bonus[i].quat[3] = quat_new[3];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   restore info output by write_data to restricted triclinic
+   original data is in "hold" arrays
+   parent class operates on x and data from Velocities section of data file
+   child class operates on ellipsoid quaternion
+------------------------------------------------------------------------- */
+
+void AtomVecEllipsoid::write_data_restore_restricted()
+{
+  AtomVec::write_data_restore_restricted();
+
+  for (int i = 0; i < nlocal_bonus; i++)
+    memcpy(bonus[i].quat,quat_hold[i],4*sizeof(double));
+
+  memory->destroy(quat_hold);
+  quat_hold = nullptr;
+}
+
 /* ----------------------------------------------------------------------
    set shape values in bonus data for particle I
    oriented aligned with xyz axes
diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h
index 6e06d773fc..23c824dbf0 100644
--- a/src/atom_vec_ellipsoid.h
+++ b/src/atom_vec_ellipsoid.h
@@ -59,6 +59,10 @@ class AtomVecEllipsoid : public AtomVec {
   int pack_data_bonus(double *, int) override;
   void write_data_bonus(FILE *, int, double *, int) override;
 
+  void read_data_general_to_restricted(int, int);
+  void write_data_restricted_to_general();
+  void write_data_restore_restricted();
+
   // unique to AtomVecEllipsoid
 
   void set_shape(int, double, double, double);
@@ -69,7 +73,8 @@ class AtomVecEllipsoid : public AtomVec {
   int *ellipsoid;
   double *rmass;
   double **angmom;
-
+  double **quat_hold;
+  
   int nghost_bonus, nmax_bonus;
   int ellipsoid_flag;
   double rmass_one;
diff --git a/src/domain.cpp b/src/domain.cpp
index 47295c338c..439dafd765 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -307,7 +307,7 @@ void Domain::set_global_box()
     cprime[1] = yz;
     cprime[2] = boxhi[2] - boxlo[2];
 
-    // transform restricted A'B'C' to general triclinic A,B,C
+    // transform restricted A'B'C' to general triclinic ABC
     
     MathExtra::matvec(rotate_r2g,aprime,avec);
     MathExtra::matvec(rotate_r2g,bprime,bvec);
diff --git a/src/math_extra.cpp b/src/math_extra.cpp
index 83e548f79f..b8c9bd98df 100644
--- a/src/math_extra.cpp
+++ b/src/math_extra.cpp
@@ -362,6 +362,29 @@ void exyz_to_q(double *ex, double *ey, double *ez, double *q)
   qnormalize(q);
 }
 
+/* ----------------------------------------------------------------------
+   create unit quaternion from a rotation matrix
+   just a wrapper on exyz_to_q()
+   ex,ey,ez are columns of a rotation matrix
+------------------------------------------------------------------------- */
+
+void mat_to_quat(double mat[3][3], double *q)
+{
+  double ex[3],ey[3],ez[3];
+
+  ex[0] = mat[0][0];
+  ex[1] = mat[1][0];
+  ex[2] = mat[2][0];
+  ey[0] = mat[0][1];
+  ey[1] = mat[1][1];
+  ey[2] = mat[2][1];
+  ez[0] = mat[0][2];
+  ez[1] = mat[1][2];
+  ez[2] = mat[2][2];
+  
+  MathExtra::exyz_to_q(ex,ey,ez,q);
+}
+
 /* ----------------------------------------------------------------------
    compute space-frame ex,ey,ez from current quaternion q
    ex,ey,ez = space-frame coords of 1st,2nd,3rd principal axis
@@ -417,6 +440,7 @@ void quat_to_mat(const double *quat, double mat[3][3])
 /* ----------------------------------------------------------------------
    compute rotation matrix from quaternion conjugate
    quat = [w i j k]
+   similar logic to quat_to_mat()
 ------------------------------------------------------------------------- */
 
 void quat_to_mat_trans(const double *quat, double mat[3][3])
@@ -647,5 +671,4 @@ void tribbox(double *h, double radius, double *dist)
 
 /* ---------------------------------------------------------------------- */
 
-
 }
diff --git a/src/math_extra.h b/src/math_extra.h
index 49e128c3df..52d1d838ff 100644
--- a/src/math_extra.h
+++ b/src/math_extra.h
@@ -100,6 +100,7 @@ void angmom_to_omega(double *m, double *ex, double *ey, double *ez, double *idia
 void omega_to_angmom(double *w, double *ex, double *ey, double *ez, double *idiag, double *m);
 void mq_to_omega(double *m, double *q, double *moments, double *w);
 void exyz_to_q(double *ex, double *ey, double *ez, double *q);
+void mat_to_quat(double mat[3][3], double *quat);
 void q_to_exyz(double *q, double *ex, double *ey, double *ez);
 void quat_to_mat(const double *quat, double mat[3][3]);
 void quat_to_mat_trans(const double *quat, double mat[3][3]);

From 612a919e939502d32d630f6bbeee7f97e22fd93d Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Mon, 6 Nov 2023 16:56:33 -0700
Subject: [PATCH 028/149] more work on read_data and doc pages

---
 doc/src/Howto_2d.rst        |  33 ++++----
 doc/src/Howto_triclinic.rst | 161 ++++++++++++++++--------------------
 doc/src/boundary.rst        |   6 +-
 src/atom.cpp                |   4 +-
 src/atom_vec.cpp            |   5 +-
 src/domain.cpp              |   5 +-
 src/domain.h                |   4 +-
 src/read_data.cpp           |  14 ++--
 src/read_data.h             |   9 +-
 9 files changed, 113 insertions(+), 128 deletions(-)

diff --git a/doc/src/Howto_2d.rst b/doc/src/Howto_2d.rst
index 06e6d57be8..b80a424690 100644
--- a/doc/src/Howto_2d.rst
+++ b/doc/src/Howto_2d.rst
@@ -1,29 +1,32 @@
-2d simulations
-==============
+================
+ 2d simulations
+================
 
 You must use the :doc:`dimension <dimension>` command to specify a 2d
 simulation.  The default is 3d.
 
-Make the simulation box periodic in z via the :doc:`boundary <boundary>`
-command.  This is the default.
+A 2d simulation box must be periodic in z as set by the :doc:`boundary
+<boundary>` command.  This is the default.
 
 If using the :doc:`create_box <create_box>` command, you must define a
-simulation box which straddes z = 0.0 in the z dimension since all the
-atoms will have a z coordinate of zero.  Typicaily the width of box in
-the z dimension should be narrow, e.g. -0.5 to 0.5, but that is not
-required.  An example is:
+simulation box which straddles z = 0.0 in the z dimension since all
+the atoms will have a z coordinate of zero.  Typicaily the width of
+box in the z dimension should be narrow, e.g. -0.5 to 0.5, but that is
+not required.  Example are:
 
 .. code-block:: LAMMPS
 
+   create_box 1 -10 10 0 10 -0.5 0.5
    create_box 1 -10 10 0 10 -0.25 0.25
 
-Likewise, If using the :doc:`read_data <read_data>` command to define
-the simulation box and read in a file of atom coordinates, the default
-"zlo zhi" values are -0.5 0.5 for 2d simulations.  If the data file
-includes that header keyword the zlo/zhi values must straddle z = 0.0.
-The z coords for atoms listed in the file must be 0.0 (within epsilon
-of zero is also allowed in case the data file was generated by another
-program with finite precision).
+Likewise, if using the :doc:`read_data <read_data>` command to define
+the simulation box and read in a data file of atom coordinates, the
+default "zlo zhi" values are -0.5 0.5 for 2d simulations.  If the data
+file includes that header keyword the zlo/zhi values must straddle z =
+0.0.  Also, the z coord for each atom listed in the file must be 0.0.
+A value within epsilon of zero is also allowed in case the data file
+was generated by another program with finite precision, in which case
+the z coord for the atom will be set to 0.0.
 
 Use the :doc:`fix enforce2d <fix_enforce2d>` command as the last fix
 defined in the input script.  It ensures that the z-components of
diff --git a/doc/src/Howto_triclinic.rst b/doc/src/Howto_triclinic.rst
index c84f424356..0a66af4b36 100644
--- a/doc/src/Howto_triclinic.rst
+++ b/doc/src/Howto_triclinic.rst
@@ -48,13 +48,17 @@ box/relax <fix_box_relax>` command.
 A third use is to shear a bulk solid to study the response of the
 material.  The :doc:`fix deform <fix_deform>` command can be used for
 this purpose.  It allows dynamic control of the xy, xz, yz tilt
-factors as a simulation runs.  This is discussed in the next section
-on non-equilibrium MD (NEMD) simulations.
+factors as a simulation runs.  This is discussed in the :doc:`Howto
+NEMD <Howto_nemd>` doc page on non-equilibrium MD (NEMD) simulations.
 
 Conceptually, a triclinic parallelepiped is defined with an "origin"
 at (xlo,ylo,zhi) and 3 edge vectors **A** = (ax,ay,az), **B** =
-(bx,by,bz), **C** = (cx,cy,cz) which can now be arbitrary vectors, so
-long as they are non-zero, distinct, and not co-planar.
+(bx,by,bz), **C** = (cx,cy,cz) which can be arbitrary vectors, so long
+as they are non-zero, distinct, and not co-planar.  In addition, they
+must define a right-handed system, such that (**A** cross **B**)
+points in the direction of **C**.  Note that a left-handed system can
+be converted to a right-handed system by simply swapping the order of
+any two of the **A**, **B**, **C** vectors.
 
 The 4 commands listed above for defining orthogonal simulation boxes
 have triclinic options which allow for specification of the origin and
@@ -64,46 +68,45 @@ a *restricted* triclinic box.
 
 A *general* triclinic box is specified by an origin (xlo, ylo, zlo)
 and arbitrary edge vectors **A** = (ax,ay,az), **B** = (bx,by,bz), and
-**C** = (cx,cy,cz).  So there are 12 parameters in total.  Note that a
-general triclinic box can either be *right-handed* if (**A** x **B**)
-points in the direction of **C**, or it can be *left-handed* if (**A**
-x **B**) points opposite to **C**.
+**C** = (cx,cy,cz).  So there are 12 parameters in total.
 
 A *restricted* triclinic box also has an origin (xlo,ylo,zlo), but its
-edge vectors are of the following form: **A** = (xhi-xlo,0,0), **B** =
-(xy,yhi-ylo,0), **C** = (xz,yz,zhi-zlo).  So there are 9 parameters in
-total.  The restricted form of edge vectors requires that **A** is
-along the x-axis, **B** is in the xy plane with a y-component in
-the +y direction, and **C** has a z-component in the +z direction.
-Note that a restricted triclinic box is always *right-handed* so
-that (**A** x **B**) points in the direction of **C**.
+edge vectors are of the following restricted form: **A** =
+(xhi-xlo,0,0), **B** = (xy,yhi-ylo,0), **C** = (xz,yz,zhi-zlo).  So
+there are 9 parameters in total.  Note that the restricted form
+requires **A** to be along the x-axis, **B** to be in the xy plane
+with a y-component in the +y direction, and **C** to have its
+z-component in the +z direction.  Note that a restricted triclinic box
+is *right-handed* by construction since (**A** cross **B**) points in
+the direction of **C**.
 
 The *xy,xz,yz* values can be zero or positive or negative.  They are
 called "tilt factors" because they are the amount of displacement
-applied to edges of faces of an originally orthogonal box to change it
-into a restricted triclinic parallelepiped.
+applied to edges of faces of an orthogonal box to change it into a
+restricted triclinic parallelepiped.
 
 .. note::
 
-   Any general triclinic box (i.e. solid-state crystal basis vectors)
-   can be rotated in 3d around its origin (and reflected across a
-   plane if necessary to flip from a left-handed coordinate system to
-   right-handed) in order to conform to the LAMMPS definition of a
-   restricted triclinic box.  See the discussion in the next
-   sub-section about general triclinic simulation boxes in LAMMPS.
+   Any right-handed general triclinic box (i.e. solid-state crystal
+   basis vectors) can be rotated in 3d around its origin in order to
+   conform to the LAMMPS definition of a restricted triclinic box.
+   See the discussion in the next sub-section about general triclinic
+   simulation boxes in LAMMPS.
   
 Note that the :doc:`thermo_style custom <thermo_style>` command has
 keywords for outputting the various parameters that define both
 restricted and general triclinic simulation boxes.  Thus you can check
-the restricted triclinic box parameters LAMMPS generates to
-rotate/reflect a general triclinic box to restricted triclinic form.
+the restricted triclinic box parameters LAMMPS generates to rotate a
+general triclinic box to restricted triclinic form.
 
-For restricted triclinic boxes there are 9 thermo keywords for
+For restricted triclinic boxes these are the 9 thermo keywords for
 (xlo,ylo,zlo), (xhi,yhi,zhi), and the (xy,xz,yz) tilt factors.  For
-general triclinic boxes there are 12 thermo keywords for (xlo,ylo,zhi)
-and the components of the **A**, **B**, **C** edge vectors.  For both
-orthogonal and restricted triclinic boxes, the thermo keywords
-lx/ly/lz refer to the box sizes, namely lx = xhi - xlo, etc.
+general triclinic boxes these are the 12 thermo keywords for
+(xlo,ylo,zhi) and the components of the **A**, **B**, **C** edge
+vectors.  For both orthogonal and restricted triclinic boxes, the
+thermo keywords lx/ly/lz refer to the box sizes, namely lx = xhi -
+xlo, etc.  Lx,ly,lz are the box edge vector lengths for orthogonal and
+restricted/general triclinic simulation boxes.
 
 The remainder of this doc page explains (a) how LAMMPS operates with
 general triclinic simulation boxes, (b) mathematical transformations
@@ -124,7 +127,7 @@ input to LAMMPS.  Likewise it allows output of dump files, data files,
 and thermodynamic data (e.g. pressure tensor) in a general triclinic
 format.
 
-However, internally, LAMMPS only uses restricted triclinic simulation
+However internally, LAMMPS only uses restricted triclinic simulation
 boxes.  This is for parallel efficiency and to formulate partitioning
 of the simulation box across processors, neighbor list building, and
 inter-processor communication of per-atom data with methods similar to
@@ -139,31 +142,39 @@ This means 4 things which are important to understand:
   conversion from a restricted to general triclinic system is done at
   the time of output.
 * The conversion of the simulation box and per-atom data from general
-  triclinic to restriced triclinic (and vice versa) is a rotation +
-  optional reflection from one set of coordinate axes to another.  For
-  orthogonal and restricted triclinic systems, the coordinate axes are
-  the standard x,y,z axes.  For a general triclinic system, those
-  coordinate axes are rotated in 3d.  The optional reflection flips
-  the axes from right-handed to left-handed if necessary.  The 3
-  rotated/reflected axes remain mutually orthogonal.  For all 3 kinds
-  of systems (orthogonal, restricted, general), per-atom quantities
-  (e.g. coords, velocities) are input/output as values consistent with
-  the corresponding coordinate axes.
-* Other LAMMPS commands such as the :doc:`boundary <boundary>` or
-  :doc:`region <region>` or :doc:`velocity <velocity>` or :doc:`set
-  <set>` commands, operate on restricted triclinic systems even if a
-  general triclinic system was defined initially.  For an example, see
-  the paragraph below the folliowing list.
+  triclinic to restricted triclinic (and vice versa) is a 3d rotation
+  operation around an origin, which is the lower left corner of the
+  simulation box.  This means an input data file for a general
+  triclinic system should specify all per-atom quantities consistent
+  with the general triclinic box and its orientation relative to the
+  standard x,y,z coordinate axes.  For example, atom coordinates
+  should be inside the general triclinic simulation box defined by the
+  edge vectors **A**, **B**, **C** and its origin.  Likewise per-atom
+  velocities should be in directions consistent with the general
+  triclinic box orientation.  I.e. a velocity vector that will be in
+  the +x direction once LAMMPS converts from a general to restricted
+  triclinic box, should be specified in the data file in the direction
+  of the **A** edge vector.  See the :doc:`read_data <read_data>` doc
+  page for info on all the per-atom vector quantities this rule
+  affects when the data file for a general triclinic box is input.
+* If commands such as :doc:`write_data <write_data>` or :doc:`dump
+  custom <dump>` are used to output general triclinic information, it
+  is effectively the inverse of the operation described in the
+  preceeding bullet.
+* Other LAMMPS commands such as :doc:`region <region>` or
+  :doc:`velocity <velocity>` or :doc:`set <set>`, operate on a
+  restricted triclinic system even if a general triclinic system was
+  defined initially.
 
 This is the list of commands which have general triclinic options:
 
 * :doc:`create_box <create_box>` - define a general triclinic box
 * :doc:`create_atoms <create_atoms>` - add atoms to a general triclinic box
-* :doc:`lattice <lattice>` - define a custom lattice consistent with **A**, **B**, **C** edge vectors of a general triclinic box
+* :doc:`lattice <lattice>` - define a custom lattice consistent with the **A**, **B**, **C** edge vectors of a general triclinic box
 * :doc:`read_data <read_data>` - read a data file for a general triclinic system
 * :doc:`write_data <write_data>` - write a data file for a general triclinic system
 * :doc:`dump atom, dump custom <dump>` - output dump snapshots in general triclinic format
-* :doc:`dump_modify <dump_modify>` - switch a dump file between restrictied and general triclinic format
+* :doc:`dump_modify <dump_modify>` - toggle a dump file between restrictied and general triclinic format
 * :doc:`thermo_style <thermo_style>` - output the pressure tensor in
   general triclinic format
 * :doc:`thermo_modify <thermo_modify>` - toggle thermo-style output
@@ -171,42 +182,15 @@ This is the list of commands which have general triclinic options:
 * :doc:`read_restart <read_restart>` - read a restart file for a general tricliinc system
 * :doc:`write_restart <read_restart>` - write a restart file for a general tricliinc system
 
-As an example, consider the velocity of each atom in a general
-triclinic system.  In a general triclinic data file, each atom will
-have coordinates inside a general triclinic box with arbitrary edge
-vectors **A**, **B**, **C**.  If the file has a "Velocities" section
-then the velocity vector of each atom should be in a direction
-consistent with the orientation of the general triclnic coordinate
-axes.
-
-When LAMMPS internally converts the general triclinic system to
-restricted triclinic, the coordinates of all atoms are transformed
-(rotation + optional reflection) to be inside the new restricted
-triclinic box.  Likewise the velocity vectors are transformed.
-
-If the :doc:`velocity <velocity>` command is used to set an x-velocity
-component, it will use the coordinate axes of the restricted box.
-
-If the atoms and their velocities are output via the :doc:`write_data
-<write_data>` or :doc:`dump custom <dump>` commands, the coordinates
-will be transformed (inverse rotation + optional reflection) to be
-inside the general triclinic box.  Likewise the velocity vector for
-each atom will be transformed from restricted to general triclinic.
-
-Any other vector quantities associated with atoms (magnetic moments,
-spins, etc) are transformed in a similar manner back-and-forth between
-general and restricted box orientations.
-
 ----------
 
 Transformation from general to restricted triclinic boxes
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-Let **A**,\ **B**,\ **C** be the edge vectors of a general triclinic
-simulation box.  Assume that **A** x **B** . **C** > 0.  The
-equivalent LAMMPS **a**,\ **b**,\ **c** for a restricted triclinic box
-are a linear rotation of **A**, **B**, and **C** and can be computed
-as follows:
+Let **A**,\ **B**,\ **C** be the right-handed edge vectors of a
+general triclinic simulation box.  The equivalent LAMMPS **a**,\
+**b**,\ **c** for a restricted triclinic box are a 3d rotation of
+**A**, **B**, and **C** and can be computed as follows:
 
 .. math::
 
@@ -228,15 +212,10 @@ symbol (\^) indicates the corresponding unit vector. :math:`\beta` and
 :math:`\gamma` are angles between the **A**, **B**, **C** vectors
 as described below.
 
-If **A** x **B** . **C** < 0 the above equations are not valid for
-**c**\ . In this case, it is necessary to first apply an
-inversion. This can be achieved by interchanging two of the **A**,
-**B**, **C** vectors or by changing the sign of one of them.
-
-For consistency, the same rotation/inversion applied to the triclinic
-box edge vectors can also be applied to atom positions, velocities,
-and other vector quantities.  This can be conveniently achieved by
-first converting to fractional coordinates in the general triclinic
+For consistency, the same rotation applied to the triclinic box edge
+vectors can also be applied to atom positions, velocities, and other
+vector quantities.  This can be conveniently achieved by first
+converting to fractional coordinates in the general triclinic
 coordinates and then converting to coordinates in the resetricted
 triclinic basis.  The transformation is given by the following
 equation:
@@ -335,9 +314,9 @@ Periodicity and tilt factors for triclinic simulation boxes
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
 There is no requirement that a triclinic box be periodic in any
-dimension, though it typically should be in y or z if you wish enforce
-a shift in coordinates due to periodic boundary conditions across the
-y or z boundaries.  See the doc page for the :doc:`boundary
+dimension, though it typically should be in y or z if you wish to
+enforce a shift in coordinates due to periodic boundary conditions
+across the y or z boundaries.  See the doc page for the :doc:`boundary
 <boundary>` command for an explanation of shifted coordinates for
 restricted triclinic boxes which are periodic.
 
diff --git a/doc/src/boundary.rst b/doc/src/boundary.rst
index 772c72cd31..c1adeb1009 100644
--- a/doc/src/boundary.rst
+++ b/doc/src/boundary.rst
@@ -83,10 +83,10 @@ See the :doc:`Howto triclinic <Howto_triclinic>` page for a
 description of both general and restricted triclinic boxes and how to
 define them.  General triclinic boxes (arbitrary edge vectors **A**,
 **B**, and **C**) are converted internally to restricted triclinic
-boxes with tilt factors (xy,xz,yz) added to skew an otherwise
-orthogonal box.
+boxes with tilt factors (xy,xz,yz) which skew an otherwise orthogonal
+box.
 
-The boundary <boundary> command settings expalined above for the 6
+The boundary <boundary> command settings explained above for the 6
 faces of an orthogonal box also apply in similar manner to the 6 faces
 of a restricted triclinix box (and thus to the corresponding 6 faces
 of a general triclinic box), with the following context.
diff --git a/src/atom.cpp b/src/atom.cpp
index c7c13013c8..6d983cd7f1 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -1038,7 +1038,7 @@ void Atom::deallocate_topology()
 
 /* ----------------------------------------------------------------------
    unpack N lines from Atom section of data file
-   call style-specific routine to parse line
+   call atom-style specific method to parse each line
    triclinic_general = 1 if data file defines a general triclinic box
 ------------------------------------------------------------------------- */
 
@@ -1217,6 +1217,8 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
       if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
           coord[1] >= sublo[1] && coord[1] < subhi[1] &&
           coord[2] >= sublo[2] && coord[2] < subhi[2]) {
+
+        // atom-style specific method parses single line
         
         avec->data_atom(xdata,imagedata,values,typestr);
         typestr = utils::utf8_subst(typestr);
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index f7a0f6f566..d94365db43 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -1659,7 +1659,6 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std:
 {
   int m, n, datatype, cols;
   void *pdata;
-  double vector[3];
 
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
@@ -2227,7 +2226,8 @@ void AtomVec::write_improper(FILE *fp, int n, tagint **buf, int index)
 
 /* ----------------------------------------------------------------------
    convert info input by read_data from general to restricted triclinic
-   parent class only operates on data from Velocities section of data file
+   atom coords are converted in Atom::data_atoms()
+   parent class operates on data from Velocities section of data file
    child classes operate on all other data: Atoms, Ellipsoids, Lines, Triangles, etc
 ------------------------------------------------------------------------- */
 
@@ -2256,6 +2256,7 @@ void AtomVec::read_data_general_to_restricted(int nlocal_previous, int nlocal)
 
 /* ----------------------------------------------------------------------
    convert info output by write_data from restricted to general triclinic
+   create "hold" copy of original restricted data to restore after data file is written
    parent class only operates on x and data from Velocities section of data file
    child classes operate on all other data: Atoms, Ellipsoids, Lines, Triangles, etc
 ------------------------------------------------------------------------- */
diff --git a/src/domain.cpp b/src/domain.cpp
index 439dafd765..700cf79a82 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -292,12 +292,13 @@ void Domain::set_global_box()
   }
 
   // update general triclinic box if defined
-  // reset ABC edge vectors from restricted triclinic box
-  // boxlo = lower left corner of general triclinic box
+  // reset general tri ABC edge vectors from restricted tri box
   
   if (triclinic_general) {
     double aprime[3],bprime[3],cprime[3];
 
+    // A'B'C' = edge vectors of restricted triclinic box
+    
     aprime[0] = boxhi[0] - boxlo[0];
     aprime[1] = aprime[2] = 0.0;
     bprime[0] = xy;
diff --git a/src/domain.h b/src/domain.h
index 206038f295..41994e2140 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -40,7 +40,7 @@ class Domain : protected Pointers {
                          // 3 = shrink-wrap non-per w/ min
 
   int triclinic;          // 0 = orthog box, 1 = triclinic (restricted or general)
-  int triclinic_general;  // 1 if mapping to/from general triclinic is stored, 0 if not
+  int triclinic_general;  // 1 if general <-> restricted tri mapping is stored, 0 if not
   
   // orthogonal box
 
@@ -50,7 +50,7 @@ class Domain : protected Pointers {
   double prd_half[3];                        // array form of half dimensions
 
   // restricted triclinic box
-  // xyzprd,xyzprd_half and prd,prd_half = same as if not tilted
+  // xyz prd,xyz prd_half and prd,prd_half = same as if not tilted
 
   double prd_lamda[3];         // lamda box = (1,1,1)
   double prd_half_lamda[3];    // lamda half box = (0.5,0.5,0.5)
diff --git a/src/read_data.cpp b/src/read_data.cpp
index 7b88590452..b34dac54eb 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -576,7 +576,7 @@ void ReadData::command(int narg, char **arg)
 
       if (!triclinic_general) {
 
-        // orthongal box
+        // orthogonal or restricted triclinic box
         
         domain->boxlo[0] = boxlo[0];
         domain->boxhi[0] = boxhi[0];
@@ -605,8 +605,6 @@ void ReadData::command(int narg, char **arg)
 
     // change simulation box to be union of existing box and new box + shift
     // only done if firstpass and not first data file
-    // for restricted triclinic, new tilt factors not allowed
-    // for general triclinic, different new box and shift not allowed
 
     if (firstpass && addflag != NONE) {
 
@@ -670,7 +668,7 @@ void ReadData::command(int narg, char **arg)
         int flag_all;
         MPI_Allreduce(&iflag, &flag_all, 1, MPI_INT, MPI_SUM, world);
         if ((flag_all > 0) && (comm->me == 0))
-          error->warning(FLERR, "Non-zero image flags with growing box leads to bad coordinates");
+          error->warning(FLERR, "Non-zero image flags with growing box can produce bad coordinates");
       }
     }
 
@@ -689,6 +687,7 @@ void ReadData::command(int narg, char **arg)
       lmap = new LabelMap(lmp, ntypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes);
     }
 
+    // -------------------------------------------------------------------------------------
     // rest of data file is Sections
     // read in any order, except where error checks
     // customize for new sections
@@ -1391,10 +1390,9 @@ void ReadData::header(int firstpass)
       if (addflag == NONE) atom->nimpropertypes = nimpropertypes + extra_improper_types;
 
     // these settings only used by first data file
-    // also, these are obsolescent. we parse them to maintain backward
-    // compatibility, but the recommended way is to set them via keywords
-    // in the LAMMPS input file. In case these flags are set in both,
-    // the input and the data file, we use the larger of the two.
+    // NOTEL these are now obsolete, we parse them to maintain backward compatibility
+    //   the recommended way is to set them via command keywords in the input script
+    //   if these flags are set both ways, the larger of the two values is used
 
     } else if (strstr(line, "extra bond per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
diff --git a/src/read_data.h b/src/read_data.h
index 28b277860a..495c17d500 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -59,15 +59,16 @@ class ReadData : public Command {
 
   class LabelMap *lmap;
 
-  // box info
+  // box info read from file
 
+  int triclinic, triclinic_general;
+  int xloxhi_flag, yloyhi_flag, zlozhi_flag, tilt_flag;
+  int avec_flag, bvec_flag, cvec_flag, abc_origin_flag;
+  
   double boxlo[3], boxhi[3];
   double xy, xz, yz;
   double avec[3], bvec[3], cvec[3];
   double abc_origin[3];
-  int triclinic, triclinic_general;
-  int xloxhi_flag, yloyhi_flag, zlozhi_flag, tilt_flag;
-  int avec_flag, bvec_flag, cvec_flag, abc_origin_flag;
   
   // optional args
 

From e57079768f973aa7b070cfdc17ef7f799b5ca41c Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Thu, 9 Nov 2023 17:58:12 -0700
Subject: [PATCH 029/149] update some doc pages

---
 doc/src/Howto_triclinic.rst |  36 ++---
 doc/src/fix_rigid.rst       | 281 +++++++++++++++++++-----------------
 doc/src/read_data.rst       | 202 +++++++++++++++-----------
 3 files changed, 280 insertions(+), 239 deletions(-)

diff --git a/doc/src/Howto_triclinic.rst b/doc/src/Howto_triclinic.rst
index 0a66af4b36..6cbc0644cd 100644
--- a/doc/src/Howto_triclinic.rst
+++ b/doc/src/Howto_triclinic.rst
@@ -56,9 +56,9 @@ at (xlo,ylo,zhi) and 3 edge vectors **A** = (ax,ay,az), **B** =
 (bx,by,bz), **C** = (cx,cy,cz) which can be arbitrary vectors, so long
 as they are non-zero, distinct, and not co-planar.  In addition, they
 must define a right-handed system, such that (**A** cross **B**)
-points in the direction of **C**.  Note that a left-handed system can
-be converted to a right-handed system by simply swapping the order of
-any two of the **A**, **B**, **C** vectors.
+points in the direction of **C**.  A left-handed system can be
+converted to a right-handed system by simply swapping the order of any
+pair of the **A**, **B**, **C** vectors.
 
 The 4 commands listed above for defining orthogonal simulation boxes
 have triclinic options which allow for specification of the origin and
@@ -151,12 +151,12 @@ This means 4 things which are important to understand:
   should be inside the general triclinic simulation box defined by the
   edge vectors **A**, **B**, **C** and its origin.  Likewise per-atom
   velocities should be in directions consistent with the general
-  triclinic box orientation.  I.e. a velocity vector that will be in
+  triclinic box orientation.  E.g. a velocity vector which will be in
   the +x direction once LAMMPS converts from a general to restricted
   triclinic box, should be specified in the data file in the direction
   of the **A** edge vector.  See the :doc:`read_data <read_data>` doc
-  page for info on all the per-atom vector quantities this rule
-  affects when the data file for a general triclinic box is input.
+  page for info on all the per-atom vector quantities to which this
+  rule applies when a data file for a general triclinic box is input.
 * If commands such as :doc:`write_data <write_data>` or :doc:`dump
   custom <dump>` are used to output general triclinic information, it
   is effectively the inverse of the operation described in the
@@ -332,16 +332,18 @@ will become non-orthogonal, e.g. due to use of the :doc:`fix npt
 you can use the :doc:`change_box <change_box>` command to convert a
 simulation box from orthogonal to restricted triclinic and vice versa.
 
-Highly tilted restricted triclinic simulation boxes can be
-computationally inefficient.  This is due to the large volume of
-communication needed to acquire ghost atoms around a processor's
-irregular-shaped subdomain.  For extreme values of tilt, LAMMPS may
-also lose atoms and generate an error.
+.. note::
+
+   Highly tilted restricted triclinic simulation boxes can be
+   computationally inefficient.  This is due to the large volume of
+   communication needed to acquire ghost atoms around a processor's
+   irregular-shaped subdomain.  For extreme values of tilt, LAMMPS may
+   also lose atoms and generate an error.
 
 LAMMPS will issue a warning if you define a restricted triclinic box
 with a tilt factor which skews the box more than half the distance of
 the parallel box length, which is the first dimension in the tilt
-factor (x for xz).
+factor (e.g. x for xz).
 
 For example, if xlo = 2 and xhi = 12, then the x box length is 10 and
 the xy tilt factor should be between -5 and 5 to avoid the warning.
@@ -361,8 +363,8 @@ occur using the :doc:`fix deform <fix_deform>` or :doc:`fix npt
 either of the commands.
 
 One exception to box flipping is if the first dimension in the tilt
-factor (x for xy) is non-periodic.  In that case, the limits on the
-tilt factor are not enforced, since flipping the box in that dimension
-would not change the atom positions due to non-periodicity.  In this
-mode, if the system tilts to large angles, the simulation will simply
-become inefficient, due to the highly skewed simulation box.
+factor (e.g. x for xy) is non-periodic.  In that case, the limits on
+the tilt factor are not enforced, since flipping the box in that
+dimension would not change the atom positions due to non-periodicity.
+In this mode, if the system tilts to large angles, the simulation will
+simply become inefficient, due to the highly skewed simulation box.
diff --git a/doc/src/fix_rigid.rst b/doc/src/fix_rigid.rst
index a50e215681..2192f9ed1f 100644
--- a/doc/src/fix_rigid.rst
+++ b/doc/src/fix_rigid.rst
@@ -169,14 +169,15 @@ Examples of large rigid bodies are a colloidal particle, or portions
 of a biomolecule such as a protein.
 
 Example of small rigid bodies are patchy nanoparticles, such as those
-modeled in :ref:`this paper <Zhang1>` by Sharon Glotzer's group, clumps of
-granular particles, lipid molecules consisting of one or more point
-dipoles connected to other spheroids or ellipsoids, irregular
-particles built from line segments (2d) or triangles (3d), and
-coarse-grain models of nano or colloidal particles consisting of a
-small number of constituent particles.  Note that the :doc:`fix shake <fix_shake>` command can also be used to rigidify small
-molecules of 2, 3, or 4 atoms, e.g. water molecules.  That fix treats
-the constituent atoms as point masses.
+modeled in :ref:`this paper <Zhang1>` by Sharon Glotzer's group,
+clumps of granular particles, lipid molecules consisting of one or
+more point dipoles connected to other spheroids or ellipsoids,
+irregular particles built from line segments (2d) or triangles (3d),
+and coarse-grain models of nano or colloidal particles consisting of a
+small number of constituent particles.  Note that the :doc:`fix shake
+<fix_shake>` command can also be used to rigidify small molecules of
+2, 3, or 4 atoms, e.g. water molecules.  That fix treats the
+constituent atoms as point masses.
 
 These fixes also update the positions and velocities of the atoms in
 each rigid body via time integration, in the NVE, NVT, NPT, or NPH
@@ -210,13 +211,14 @@ processors when ghost atom info is accumulated.
 
 .. note::
 
-   To use the *rigid/small* styles the ghost atom cutoff must be
-   large enough to span the distance between the atom that owns the body
-   and every other atom in the body.  This distance value is printed out
-   when the rigid bodies are defined.  If the
-   :doc:`pair_style <pair_style>` cutoff plus neighbor skin does not span
-   this distance, then you should use the :doc:`comm_modify cutoff <comm_modify>` command with a setting epsilon larger than
-   the distance.
+   To use the *rigid/small* styles the ghost atom cutoff must be large
+   enough to span the distance between the atom that owns the body and
+   every other atom in the body.  This distance value is printed out
+   when the rigid bodies are defined.  If the :doc:`pair_style
+   <pair_style>` cutoff plus neighbor skin does not span this
+   distance, then you should use the :doc:`comm_modify cutoff
+   <comm_modify>` command with a setting epsilon larger than the
+   distance.
 
 Which of the two variants is faster for a particular problem is hard
 to predict.  The best way to decide is to perform a short test run.
@@ -227,49 +229,54 @@ differences may accumulate to produce divergent trajectories.
 .. note::
 
    You should not update the atoms in rigid bodies via other
-   time-integration fixes (e.g. :doc:`fix nve <fix_nve>`, :doc:`fix nvt <fix_nh>`, :doc:`fix npt <fix_nh>`, :doc:`fix move <fix_move>`),
-   or you will have conflicting updates to positions and velocities
-   resulting in unphysical behavior in most cases. When performing a hybrid
-   simulation with some atoms in rigid bodies, and some not, a separate
-   time integration fix like :doc:`fix nve <fix_nve>` or :doc:`fix nvt <fix_nh>` should be used for the non-rigid particles.
+   time-integration fixes (e.g. :doc:`fix nve <fix_nve>`, :doc:`fix
+   nvt <fix_nh>`, :doc:`fix npt <fix_nh>`, :doc:`fix move
+   <fix_move>`), or you will have conflicting updates to positions and
+   velocities resulting in unphysical behavior in most cases. When
+   performing a hybrid simulation with some atoms in rigid bodies, and
+   some not, a separate time integration fix like :doc:`fix nve
+   <fix_nve>` or :doc:`fix nvt <fix_nh>` should be used for the
+   non-rigid particles.
 
 .. note::
 
-   These fixes are overkill if you simply want to hold a collection
-   of atoms stationary or have them move with a constant velocity.  A
-   simpler way to hold atoms stationary is to not include those atoms in
-   your time integration fix.  E.g. use "fix 1 mobile nve" instead of
-   "fix 1 all nve", where "mobile" is the group of atoms that you want to
-   move.  You can move atoms with a constant velocity by assigning them
-   an initial velocity (via the :doc:`velocity <velocity>` command),
-   setting the force on them to 0.0 (via the :doc:`fix setforce <fix_setforce>` command), and integrating them as usual
-   (e.g. via the :doc:`fix nve <fix_nve>` command).
+   These fixes are overkill if you simply want to hold a collection of
+   atoms stationary or have them move with a constant velocity.  A
+   simpler way to hold atoms stationary is to not include those atoms
+   in your time integration fix.  E.g. use "fix 1 mobile nve" instead
+   of "fix 1 all nve", where "mobile" is the group of atoms that you
+   want to move.  You can move atoms with a constant velocity by
+   assigning them an initial velocity (via the :doc:`velocity
+   <velocity>` command), setting the force on them to 0.0 (via the
+   :doc:`fix setforce <fix_setforce>` command), and integrating them
+   as usual (e.g. via the :doc:`fix nve <fix_nve>` command).
 
 .. warning::
 
-   The aggregate properties of each rigid body are
-   calculated at the start of a simulation run and are maintained in
-   internal data structures. The properties include the position and
-   velocity of the center-of-mass of the body, its moments of inertia, and
-   its angular momentum.  This is done using the properties of the
-   constituent atoms of the body at that point in time (or see the *infile*
-   keyword option).  Thereafter, changing these properties of individual
-   atoms in the body will have no effect on a rigid body's dynamics, unless
-   they effect any computation of per-atom forces or torques. If the
-   keyword *reinit* is set to *yes* (the default), the rigid body data
-   structures will be recreated at the beginning of each *run* command;
-   if the keyword *reinit* is set to *no*, the rigid body data structures
-   will be built only at the very first *run* command and maintained for
-   as long as the rigid fix is defined. For example, you might think you
-   could displace the atoms in a body or add a large velocity to each atom
-   in a body to make it move in a desired direction before a second run is
-   performed, using the :doc:`set <set>` or
-   :doc:`displace_atoms <displace_atoms>` or :doc:`velocity <velocity>`
-   commands.  But these commands will not affect the internal attributes
-   of the body unless *reinit* is set to *yes*\ . With *reinit* set to *no*
-   (or using the *infile* option, which implies *reinit* *no*\ ) the position
-   and velocity of individual atoms in the body will be reset when time
-   integration starts again.
+   The aggregate properties of each rigid body are calculated at the
+   start of a simulation run and are maintained in internal data
+   structures. The properties include the position and velocity of the
+   center-of-mass of the body, its moments of inertia, and its angular
+   momentum.  This is done using the properties of the constituent
+   atoms of the body at that point in time (or see the *infile*
+   keyword option).  Thereafter, changing these properties of
+   individual atoms in the body will have no effect on a rigid body's
+   dynamics, unless they effect any computation of per-atom forces or
+   torques. If the keyword *reinit* is set to *yes* (the default), the
+   rigid body data structures will be recreated at the beginning of
+   each *run* command; if the keyword *reinit* is set to *no*, the
+   rigid body data structures will be built only at the very first
+   *run* command and maintained for as long as the rigid fix is
+   defined. For example, you might think you could displace the atoms
+   in a body or add a large velocity to each atom in a body to make it
+   move in a desired direction before a second run is performed, using
+   the :doc:`set <set>` or :doc:`displace_atoms <displace_atoms>` or
+   :doc:`velocity <velocity>` commands.  But these commands will not
+   affect the internal attributes of the body unless *reinit* is set
+   to *yes*\ . With *reinit* set to *no* (or using the *infile*
+   option, which implies *reinit* *no*\ ) the position and velocity of
+   individual atoms in the body will be reset when time integration
+   starts again.
 
 ----------
 
@@ -314,17 +321,17 @@ to be part of rigid bodies.
 
 .. note::
 
-   To compute the initial center-of-mass position and other
-   properties of each rigid body, the image flags for each atom in the
-   body are used to "unwrap" the atom coordinates.  Thus you must ensure
-   that these image flags are consistent so that the unwrapping creates a
+   To compute the initial center-of-mass position and other properties
+   of each rigid body, the image flags for each atom in the body are
+   used to "unwrap" the atom coordinates.  Thus you must ensure that
+   these image flags are consistent so that the unwrapping creates a
    valid rigid body (one where the atoms are close together),
-   particularly if the atoms in a single rigid body straddle a periodic
-   boundary.  This means the input data file or restart file must define
-   the image flags for each atom consistently or that you have used the
-   :doc:`set <set>` command to specify them correctly.  If a dimension is
-   non-periodic then the image flag of each atom must be 0 in that
-   dimension, else an error is generated.
+   particularly if the atoms in a single rigid body straddle a
+   periodic boundary.  This means the input data file or restart file
+   must define the image flags for each atom consistently or that you
+   have used the :doc:`set <set>` command to specify them correctly.
+   If a dimension is non-periodic then the image flag of each atom
+   must be 0 in that dimension, else an error is generated.
 
 The *force* and *torque* keywords discussed next are only allowed for
 the *rigid* styles.
@@ -360,12 +367,13 @@ settings from the final keyword are used.
 
 .. note::
 
-   For computational efficiency, you may wish to turn off pairwise
-   and bond interactions within each rigid body, as they no longer
-   contribute to the motion.  The :doc:`neigh_modify exclude <neigh_modify>` and :doc:`delete_bonds <delete_bonds>`
-   commands are used to do this.  If the rigid bodies have strongly
-   overlapping atoms, you may need to turn off these interactions to
-   avoid numerical problems due to large equal/opposite intra-body forces
+   For computational efficiency, you may wish to turn off pairwise and
+   bond interactions within each rigid body, as they no longer
+   contribute to the motion.  The :doc:`neigh_modify exclude
+   <neigh_modify>` and :doc:`delete_bonds <delete_bonds>` commands are
+   used to do this.  If the rigid bodies have strongly overlapping
+   atoms, you may need to turn off these interactions to avoid
+   numerical problems due to large equal/opposite intra-body forces
    swamping the contribution of small inter-body forces.
 
 For computational efficiency, you should typically define one fix
@@ -377,7 +385,8 @@ is more expensive.
 
 The constituent particles within a rigid body can be point particles
 (the default in LAMMPS) or finite-size particles, such as spheres or
-ellipsoids or line segments or triangles.  See the :doc:`atom_style sphere and ellipsoid and line and tri <atom_style>` commands for more
+ellipsoids or line segments or triangles.  See the :doc:`atom_style
+sphere and ellipsoid and line and tri <atom_style>` commands for more
 details on these kinds of particles.  Finite-size particles contribute
 differently to the moment of inertia of a rigid body than do point
 particles.  Finite-size particles can also experience torque (e.g. due
@@ -387,7 +396,8 @@ orientation.  These contributions are accounted for by these fixes.
 Forces between particles within a body do not contribute to the
 external force or torque on the body.  Thus for computational
 efficiency, you may wish to turn off pairwise and bond interactions
-between particles within each rigid body.  The :doc:`neigh_modify exclude <neigh_modify>` and :doc:`delete_bonds <delete_bonds>`
+between particles within each rigid body.  The :doc:`neigh_modify
+exclude <neigh_modify>` and :doc:`delete_bonds <delete_bonds>`
 commands are used to do this.  For finite-size particles this also
 means the particles can be highly overlapped when creating the rigid
 body.
@@ -399,16 +409,17 @@ perform constant NVE time integration.  They are referred to below as
 the 4 NVE rigid styles.  The only difference is that the *rigid* and
 *rigid/small* styles use an integration technique based on Richardson
 iterations.  The *rigid/nve* and *rigid/small/nve* styles uses the
-methods described in the paper by :ref:`Miller <Miller3>`, which are thought
-to provide better energy conservation than an iterative approach.
+methods described in the paper by :ref:`Miller <Miller3>`, which are
+thought to provide better energy conservation than an iterative
+approach.
 
 The *rigid/nvt* and *rigid/nvt/small* styles performs constant NVT
 integration using a Nose/Hoover thermostat with chains as described
-originally in :ref:`(Hoover) <Hoover>` and :ref:`(Martyna) <Martyna2>`, which
-thermostats both the translational and rotational degrees of freedom
-of the rigid bodies.  They are referred to below as the 2 NVT rigid
-styles.  The rigid-body algorithm used by *rigid/nvt* is described in
-the paper by :ref:`Kamberaj <Kamberaj>`.
+originally in :ref:`(Hoover) <Hoover>` and :ref:`(Martyna)
+<Martyna2>`, which thermostats both the translational and rotational
+degrees of freedom of the rigid bodies.  They are referred to below as
+the 2 NVT rigid styles.  The rigid-body algorithm used by *rigid/nvt*
+is described in the paper by :ref:`Kamberaj <Kamberaj>`.
 
 The *rigid/npt*, *rigid/nph*, *rigid/npt/small*, and *rigid/nph/small*
 styles perform constant NPT or NPH integration using a Nose/Hoover
@@ -434,12 +445,12 @@ The target pressures for each of the 6 components of the stress tensor
 can be specified independently via the *x*, *y*, *z* keywords, which
 correspond to the 3 simulation box dimensions.  For each component,
 the external pressure or tensor component at each timestep is a ramped
-value during the run from *Pstart* to *Pstop*\ . If a target pressure is
-specified for a component, then the corresponding box dimension will
-change during a simulation.  For example, if the *y* keyword is used,
-the y-box length will change.  A box dimension will not change if that
-component is not specified, although you have the option to change
-that dimension via the :doc:`fix deform <fix_deform>` command.
+value during the run from *Pstart* to *Pstop*\ . If a target pressure
+is specified for a component, then the corresponding box dimension
+will change during a simulation.  For example, if the *y* keyword is
+used, the y-box length will change.  A box dimension will not change
+if that component is not specified, although you have the option to
+change that dimension via the :doc:`fix deform <fix_deform>` command.
 
 For all barostat keywords, the *Pdamp* parameter operates like the
 *Tdamp* parameter, determining the time scale on which pressure is
@@ -523,11 +534,11 @@ discussed below.
 
 The *langevin* keyword applies a Langevin thermostat to the constant
 NVE time integration performed by any of the 4 NVE rigid styles:
-*rigid*, *rigid/nve*, *rigid/small*, *rigid/small/nve*\ .  It cannot be
-used with the 2 NVT rigid styles: *rigid/nvt*, *rigid/small/nvt*\ .  The
-desired temperature at each timestep is a ramped value during the run
-from *Tstart* to *Tstop*\ .  The *Tdamp* parameter is specified in time
-units and determines how rapidly the temperature is relaxed.  For
+*rigid*, *rigid/nve*, *rigid/small*, *rigid/small/nve*\ .  It cannot
+be used with the 2 NVT rigid styles: *rigid/nvt*, *rigid/small/nvt*\ .
+The desired temperature at each timestep is a ramped value during the
+run from *Tstart* to *Tstop*\ .  The *Tdamp* parameter is specified in
+time units and determines how rapidly the temperature is relaxed.  For
 example, a value of 100.0 means to relax the temperature in a timespan
 of (roughly) 100 time units (:math:`\tau` or fs or ps - see the
 :doc:`units <units>` command).  The random # *seed* must be a positive
@@ -562,29 +573,30 @@ used.  *Tchain* is the number of thermostats in the Nose Hoover chain.
 This value, along with *Tdamp* can be varied to dampen undesirable
 oscillations in temperature that can occur in a simulation.  As a rule
 of thumb, increasing the chain length should lead to smaller
-oscillations. The keyword *pchain* specifies the number of
-thermostats in the chain thermostatting the barostat degrees of
-freedom.
+oscillations. The keyword *pchain* specifies the number of thermostats
+in the chain thermostatting the barostat degrees of freedom.
 
 .. note::
 
    There are alternate ways to thermostat a system of rigid bodies.
-   You can use :doc:`fix langevin <fix_langevin>` to treat the individual
-   particles in the rigid bodies as effectively immersed in an implicit
-   solvent, e.g. a Brownian dynamics model.  For hybrid systems with both
-   rigid bodies and solvent particles, you can thermostat only the
-   solvent particles that surround one or more rigid bodies by
-   appropriate choice of groups in the compute and fix commands for
-   temperature and thermostatting.  The solvent interactions with the
-   rigid bodies should then effectively thermostat the rigid body
-   temperature as well without use of the Langevin or Nose/Hoover options
-   associated with the fix rigid commands.
+   You can use :doc:`fix langevin <fix_langevin>` to treat the
+   individual particles in the rigid bodies as effectively immersed in
+   an implicit solvent, e.g. a Brownian dynamics model.  For hybrid
+   systems with both rigid bodies and solvent particles, you can
+   thermostat only the solvent particles that surround one or more
+   rigid bodies by appropriate choice of groups in the compute and fix
+   commands for temperature and thermostatting.  The solvent
+   interactions with the rigid bodies should then effectively
+   thermostat the rigid body temperature as well without use of the
+   Langevin or Nose/Hoover options associated with the fix rigid
+   commands.
 
 ----------
 
 The *mol* keyword can only be used with the *rigid/small* styles.  It
-must be used when other commands, such as :doc:`fix deposit <fix_deposit>` or :doc:`fix pour <fix_pour>`, add rigid
-bodies on-the-fly during a simulation.  You specify a *template-ID*
+must be used when other commands, such as :doc:`fix deposit
+<fix_deposit>` or :doc:`fix pour <fix_pour>`, add rigid bodies
+on-the-fly during a simulation.  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 other fix which is adding rigid bodies uses.
@@ -668,16 +680,16 @@ cross periodic boundaries during the simulation.
 
 .. note::
 
-   If you use the *infile* or *mol* keywords and write restart
-   files during a simulation, then each time a restart file is written,
-   the fix also write an auxiliary restart file with the name
-   rfile.rigid, where "rfile" is the name of the restart file,
+   If you use the *infile* or *mol* keywords and write restart files
+   during a simulation, then each time a restart file is written, the
+   fix also write an auxiliary restart file with the name rfile.rigid,
+   where "rfile" is the name of the restart file,
    e.g. tmp.restart.10000 and tmp.restart.10000.rigid.  This auxiliary
-   file is in the same format described above.  Thus it can be used in a
-   new input script that restarts the run and re-specifies a rigid fix
-   using an *infile* keyword and the appropriate filename.  Note that the
-   auxiliary file will contain one line for every rigid body, even if the
-   original file only listed a subset of the rigid bodies.
+   file is in the same format described above.  Thus it can be used in
+   a new input script that restarts the run and re-specifies a rigid
+   fix using an *infile* keyword and the appropriate filename.  Note
+   that the auxiliary file will contain one line for every rigid body,
+   even if the original file only listed a subset of the rigid bodies.
 
 If the system has rigid bodies with finite-size overlapping particles
 and the model uses the :doc:`fix gravity <fix_gravity>` command to
@@ -726,10 +738,11 @@ also accounted for by this fix.
 
 ----------
 
-If your simulation is a hybrid model with a mixture of rigid bodies and
-non-rigid particles (e.g. solvent) there are several ways these rigid
-fixes can be used in tandem with :doc:`fix nve <fix_nve>`, :doc:`fix nvt
-<fix_nh>`, :doc:`fix npt <fix_nh>`, and :doc:`fix nph <fix_nh>`.
+If your simulation is a hybrid model with a mixture of rigid bodies
+and non-rigid particles (e.g. solvent) there are several ways these
+rigid fixes can be used in tandem with :doc:`fix nve <fix_nve>`,
+:doc:`fix nvt <fix_nh>`, :doc:`fix npt <fix_nh>`, and :doc:`fix nph
+<fix_nh>`.
 
 If you wish to perform NVE dynamics (no thermostatting or
 barostatting), use one of 4 NVE rigid styles to integrate the rigid
@@ -739,14 +752,14 @@ particles.
 If you wish to perform NVT dynamics (thermostatting, but no
 barostatting), you can use one of the 2 NVT rigid styles for the rigid
 bodies, and any thermostatting fix for the non-rigid particles
-(:doc:`fix nvt <fix_nh>`, :doc:`fix langevin <fix_langevin>`, :doc:`fix
-temp/berendsen <fix_temp_berendsen>`).  You can also use one of the 4
-NVE rigid styles for the rigid bodies and thermostat them using
-:doc:`fix langevin <fix_langevin>` on the group that contains all the
-particles in the rigid bodies.  The net force added by :doc:`fix
-langevin <fix_langevin>` to each rigid body effectively thermostats its
-translational center-of-mass motion.  Not sure how well it does at
-thermostatting its rotational motion.
+(:doc:`fix nvt <fix_nh>`, :doc:`fix langevin <fix_langevin>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`).  You can also use one
+of the 4 NVE rigid styles for the rigid bodies and thermostat them
+using :doc:`fix langevin <fix_langevin>` on the group that contains
+all the particles in the rigid bodies.  The net force added by
+:doc:`fix langevin <fix_langevin>` to each rigid body effectively
+thermostats its translational center-of-mass motion.  Not sure how
+well it does at thermostatting its rotational motion.
 
 If you wish to perform NPT or NPH dynamics (barostatting), you cannot
 use both :doc:`fix npt <fix_nh>` and the NPT or NPH rigid styles.  This
@@ -772,12 +785,12 @@ to the global pressure and the box is scaled the same by any of the
 barostatting fixes.
 
 You could even use the second and third options for a non-hybrid
-simulation consisting of only rigid bodies, assuming you give :doc:`fix
-npt <fix_nh>` an empty group, though it's an odd thing to do.  The
-barostatting fixes (:doc:`fix npt <fix_nh>` and :doc:`fix press/berensen
-<fix_press_berendsen>`) will monitor the pressure and change the box
-dimensions, but not time integrate any particles.  The integration of
-the rigid bodies will be performed by fix rigid/nvt.
+simulation consisting of only rigid bodies, assuming you give
+:doc:`fix npt <fix_nh>` an empty group, though it's an odd thing to
+do.  The barostatting fixes (:doc:`fix npt <fix_nh>` and :doc:`fix
+press/berensen <fix_press_berendsen>`) will monitor the pressure and
+change the box dimensions, but not time integrate any particles.  The
+integration of the rigid bodies will be performed by fix rigid/nvt.
 
 ----------
 
@@ -822,10 +835,10 @@ various :doc:`output commands <Howto_output>`.  The scalar value
 calculated by these fixes is "intensive".  The scalar is the current
 temperature of the collection of rigid bodies.  This is averaged over
 all rigid bodies and their translational and rotational degrees of
-freedom.  The translational energy of a rigid body is 1/2 m v\^2, where
-m = total mass of the body and v = the velocity of its center of mass.
-The rotational energy of a rigid body is 1/2 I w\^2, where I = the
-moment of inertia tensor of the body and w = its angular velocity.
+freedom.  The translational energy of a rigid body is 1/2 m v\^2,
+where m = total mass of the body and v = the velocity of its center of
+mass.  The rotational energy of a rigid body is 1/2 I w\^2, where I =
+the moment of inertia tensor of the body and w = its angular velocity.
 Degrees of freedom constrained by the *force* and *torque* keywords
 are removed from this calculation, but only for the *rigid* and
 *rigid/nve* fixes.
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index 1d81acb51e..7dda35d7bb 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -63,11 +63,16 @@ Description
 
 Read in a data file containing information LAMMPS needs to run a
 simulation.  The file can be ASCII text or a gzipped text file
-(detected by a .gz suffix).  This is one of 3 ways to specify initial
-atom coordinates; see the :doc:`read_restart <read_restart>` and
-:doc:`create_atoms <create_atoms>` commands for alternative methods.
-Also see the explanation of the :doc:`-restart command-line switch
-<Run_options>` which can convert a restart file to a data file.
+(detected by a .gz suffix).
+
+This is one of 3 ways to specify the simulation box: see the
+:doc:`create_box <create_box>` and :doc:`read_restart <read_restart>`
+and commands for alternative methods.  It is also one of 3 ways to
+specify initial atom coordinates: see the :doc:`create_atoms
+<create_atoms>` and :doc:`read_restart <read_restart>` and commands
+for alternative methods.  Also see the explanation of the
+:doc:`-restart command-line switch <Run_options>` which can convert a
+restart file to a data file.
 
 This command can be used multiple times to add new atoms and their
 properties to an existing system by using the *add*, *offset*, and
@@ -133,6 +138,17 @@ keyword must be used.
    will separate the atoms in the bond, which can lead to "lost" bond
    atoms or bad dynamics.
 
+.. note::
+
+   If the first read_data command defined a restricted or general
+   triclinic simulation box (see the sub-section below on header
+   keywords), then subsequent data files have restrictions.  For a
+   restricted triclinic box, the 3 tilt factors ("xy xz yz" keyword)
+   must have the same values in subsequent data files.  For a general
+   triclinic box, the avec, bvec, cvec, and "abc origin" keywords must
+   have the same values in subsequent data files.  Also the *shift*
+   keyword cannot be used in subsequent read_data commands.
+   
 The three choices for the *add* argument affect how the atom IDs and
 molecule IDs of atoms in the data file are treated.  If *append* is
 specified, atoms in the data file are added to the current system,
@@ -372,8 +388,8 @@ For a restricted triclinic box, the *xy xz yz* keyword is used in
 addition to the *xlo xhi*, *ylo yhi*, *zlo zhi* keywords.  The three
 *xy,xz,yz* values can be 0.0 or positive or negative, and are called
 "tilt factors" because they are the amount of displacement applied to
-faces of an orthogonal box to transform it into a restricted triclinic
-parallelepiped.
+edges of faces of an orthogonal box to transform it into a restricted
+triclinic parallelepiped.
 
 The :doc:`Howto_triclinic <Howto_triclinic>` doc page discusses the
 tilt factors in detail and explains that the resulting edge vectors of
@@ -383,11 +399,11 @@ a restricted triclinic box are:
 * **B** = (xy,yhi-ylo,0)
 * **C** = (xz,yz,zhi-zlo)
 
-This restricted form of edge vectors means that **A** is along the
-x-axis, **B** is in the xy plane with a y-component in the +y
-direction, and **C** has a z-component in the +z direction.  The
-origin (lower left corner) of the restricted triclinic box is at
-(xlo,ylo,zlo).
+This restricted form of edge vectors requires that **A** be in the
+direction of the x-axis, **B** be in the xy plane with its y-component
+in the +y direction, and **C** have its z-component in the +z
+direction.  The origin (lower left corner) of the restricted triclinic
+box is at (xlo,ylo,zlo).
 
 For a 2d simulation, the zlo and zhi values must straddle zero.  The
 default zlo/zhi values do this, so that keyword is not needed in 2d.
@@ -433,16 +449,19 @@ origin* keywords are used.  The *xlo xhi*, *ylo yhi*, *zlo zhi*, and
 *xy xz yz* keywords are not used.  The first 3 keywords define the 3
 edge vectors **A**, **B**, **C** of a general triclinic box.  They can
 be arbitrary vectors so long as they are distinct, non-zero, and not
-co-planar.  There is no "right-hand rule" requirement that (**A** x
-**B**) point in the direction of **C**.  The origin of the box (origin
-of the 3 edge vectors) is set by the *abc origin* keyword.
+co-planar.  They must also define a right-handed system requirement
+such that (**A** x **B**) points in the direction of **C**.  A
+left-handed system can be converted to a right-handed system by simply
+swapping the order of any pair of the **A**, **B**, **C** vectors.
+The origin of the box (origin of the 3 edge vectors) is set by the
+*abc origin* keyword.
 
 The default values for these 4 keywords are as follows:
 
 * avec = (1,0,0)
 * bvec = (0,1,0)
 * cvec = (0,0,1)
-* *abc origin = (0,0,0) for 3d, (0,0,-0.5) for 2d
+* abc origin = (0,0,0) for 3d, (0,0,-0.5) for 2d
 
 For 2d simulations, *cvec* = (0,0,1) is required, and the 3rd value of
 *abc origin* must be -0.5.  These are the default values, so the
@@ -452,18 +471,18 @@ For 2d simulations, *cvec* = (0,0,1) is required, and the 3rd value of
 
    LAMMPS allows specification of general triclinic simulation boxes
    as a convenience for users who may be converting data from
-   solid-state crystallograhic representations or ftom DFT codes for
+   solid-state crystallograhic representations or from DFT codes for
    input to LAMMPS.  However, as explained on the
-   :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally
+   :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
    LAMMPS only uses restricted triclinic simulation boxes.  This means
    the box and per-atom information (e.g. coordinates, velocities) in
    the data file are converted from general to restricted triclinic
-   form as soon as the file is read.  This means other sections of the
-   data file must specify their per-atom data appropriately.  This
-   requirement is explained below for the relevant sections.  The
-   :doc:`Howto_triclinic <Howto_triclinic>` doc page also discusses
-   other LAMMPS commands which can input/output general triclinic
-   representations of the simulation box and per-atom data.
+   form when the file is read.  Other sections of the data file must
+   also list their per-atom data appropriately if vector quantities
+   are specified. This requirement is explained below for the relevant
+   sections.  The :doc:`Howto_triclinic <Howto_triclinic>` doc page
+   also discusses other LAMMPS commands which can input/output general
+   triclinic representations of the simulation box and per-atom data.
 
 The following explanations apply to all 3 kinds of simulation boxes:
 orthogonal, restricted triclinic, and general triclinic.
@@ -509,24 +528,25 @@ needed, so that the image flag would be zero.
 
 .. note::
 
-   If the system is non-periodic (in a dimension), then all atoms in the
-   data file must have coordinates (in that dimension) that are "greater
-   than or equal to" the lo value and "less than or equal to" the hi
-   value.  If the non-periodic dimension is of style "fixed" (see the
-   :doc:`boundary <boundary>` command), then the atom coords must be
-   strictly "less than" the hi value, due to the way LAMMPS assign atoms
-   to processors.  Note that you should not make the lo/hi values
-   radically smaller/larger than the extent of the atoms.  For example,
-   if your atoms extend from 0 to 50, you should not specify the box
-   bounds as -10000 and 10000 unless you also use the :doc:`processors
-   command <processors>`.  This is because LAMMPS uses the specified box
-   size to layout 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 :doc:`boundary <boundary>`
-   command), a huge (mostly empty) box may cause a parallel simulation
-   to lose atoms when LAMMPS shrink-wraps the box around the atoms.  The
-   read_data command will generate an error in this case.
+   If the system is non-periodic (in a dimension), then all atoms in
+   the data file must have coordinates (in that dimension) that are
+   "greater than or equal to" the lo value and "less than or equal to"
+   the hi value.  If the non-periodic dimension is of style "fixed"
+   (see the :doc:`boundary <boundary>` command), then the atom coords
+   must be strictly "less than" the hi value, due to the way LAMMPS
+   assign atoms to processors.  Note that you should not make the
+   lo/hi values radically smaller/larger than the extent of the atoms.
+   For example, if atoms extend from 0 to 50, you should not specify
+   the box bounds as -10000 and 10000 unless you also use the
+   :doc:`processors command <processors>`.  This is because LAMMPS
+   uses the specified box size to layout 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 :doc:`boundary <boundary>` command), a huge (mostly empty)
+   box may cause a parallel simulation to lose atoms when LAMMPS
+   shrink-wraps the box around the atoms.  The read_data command will
+   generate an error in this case.
 
 ----------
 
@@ -557,12 +577,12 @@ and :doc:`molecule <molecule>` doc pages for more discussion of
 
 .. note::
 
-   All of the "extra" settings are only applied in the first data
-   file read and when no simulation box has yet been created; as soon as
+   All of the "extra" settings are only applied in the first data file
+   read and when no simulation box has yet been created; as soon as
    the simulation box is created (and read_data implies that), these
    settings are *locked* and cannot be changed anymore. Please see the
-   description of the *add* keyword above for reading multiple data files.
-   If they appear in later data files, they are ignored.
+   description of the *add* keyword above for reading multiple data
+   files.  If they appear in later data files, they are ignored.
 
 The "ellipsoids" and "lines" and "triangles" and "bodies" settings are
 only used with :doc:`atom_style ellipsoid or line or tri or body
@@ -575,14 +595,14 @@ below.  See the discussion of bodyflag and the *Bodies* section below.
 
 .. note::
 
-   For :doc:`atom_style template <atom_style>`, the molecular
-   topology (bonds,angles,etc) is contained in the molecule templates
-   read-in by the :doc:`molecule <molecule>` command.  This means you
-   cannot set the *bonds*, *angles*, etc header keywords in the data
-   file, nor can you define *Bonds*, *Angles*, etc sections as discussed
+   For :doc:`atom_style template <atom_style>`, the molecular topology
+   (bonds,angles,etc) is contained in the molecule templates read-in
+   by the :doc:`molecule <molecule>` command.  This means you cannot
+   set the *bonds*, *angles*, etc header keywords in the data file,
+   nor can you define *Bonds*, *Angles*, etc sections as discussed
    below.  You can set the *bond types*, *angle types*, etc header
-   keywords, though it is not necessary.  If specified, they must match
-   the maximum values defined in any of the template molecules.
+   keywords, though it is not necessary.  If specified, they must
+   match the maximum values defined in any of the template molecules.
 
 ----------
 
@@ -780,13 +800,13 @@ of analysis.
    For orthogonal and restricted and general triclinic simulation
    boxes, the atom coordinates (x,y,z) listed in this section should
    be inside the corresponding simulation box.  For restricted
-   triclinic boxes that means the parallelepiped defined by the by the
-   *xlo xhi*, *ylo yhi*, *zlo zhi*, and *xy xz yz*, keywords.  For
-   general triclinic boxes that means the parallelepiped defined by
-   the 3 edge vectors and origin specified by the *avec*, *bvec*,
-   *cvec*, and *abc origin* header keywords.  See the discussion in
-   the header section above about how atom coordinates outside the
-   simulation box are (or are not) remapped to be inside the box.
+   triclinic boxes that means the parallelepiped defined by the *xlo
+   xhi*, *ylo yhi*, *zlo zhi*, and *xy xz yz*, keywords.  For general
+   triclinic boxes that means the parallelepiped defined by the 3 edge
+   vectors and origin specified by the *avec*, *bvec*, *cvec*, and
+   *abc origin* header keywords.  See the discussion in the header
+   section above about how atom coordinates outside the simulation box
+   are (or are not) remapped to be inside the box.
 
 .. list-table::
 
@@ -865,13 +885,13 @@ The per-atom values have these meanings and units, listed alphabetically:
 * lineflag = 1 for line segment particles, 0 for point or spherical particles
 * mass = mass of particle (mass units)
 * molecule-ID = integer ID of molecule the atom belongs to
-* mux,muy,muz = components of dipole moment of atom (dipole units) (see general triclinic comment below)
+* mux,muy,muz = components of dipole moment of atom (dipole units) (see general triclinic note below)
 * normx,normy,normz = components of dielectric dipole moment of atom (dipole
-  units) (see general triclinic comment below)
+  units) (see general triclinic note below)
 * q = charge on atom (charge units)
 * rho = density (need units) for SPH particles
 * sp = magnitude of magnetic spin of atom (Bohr magnetons)
-* spx,spy,spz = components of magnetic spin of atom (unit vector) (see general triclinic comment below)
+* spx,spy,spz = components of magnetic spin of atom (unit vector) (see general triclinic note below)
 * template-atom = which atom within a template molecule the atom is
 * template-index = which molecule within the molecule template the atom is part of
 * theta = internal temperature of a DPD particle
@@ -879,29 +899,31 @@ The per-atom values have these meanings and units, listed alphabetically:
 * volume = volume of Peridynamic particle (distance\^3 units)
 * x,y,z = coordinates of atom (distance units)
 * x0,y0,z0 = original (strain-free) coordinates of atom (distance
-  units) (see general triclinic comment below)
+  units) (see general triclinic note below)
 
 The units for these quantities depend on the unit style; see the
 :doc:`units <units>` command for details.
 
-For 2d simulations, z must be specified as 0.0.  If the data file is
-created by another program, then z values for a 2d simulation can be
-within epsilon of 0.0, and LAMMPS will force them to zero.
+For 2d simulations, the atom coordinate z must be specified as 0.0.
+If the data file is created by another program, then z values for a 2d
+simulation can be within epsilon of 0.0, and LAMMPS will force them to
+zero.
 
-If the data file defines a general triclinic box, then the following
-per-atom values in the list above are per-atom vectors: (mux,muy,muz),
-(normx,normy,normz), (spx,spy,spz).  They should be specified with
-values for the rotated coordinate axes of the general triclinic box.
-Likewise, (x0,y0,z0) are per-atom coordinates and should be values
-inside the general triclinic box, the same as explained for (x,y,z)
-above.  See the :doc:`Howto triclinic <Howto_triclininc>` doc page for
-more details.
+.. note::
 
-If the data file defines a general triclinic box, then each of the 3
-vectors (translational velocity, angular momentum, angule velocity)
-sholld be specified for the rotated coordinate axes of the general
-triclinic box.  See the :doc:`Howto triclinic <Howto_triclininc>` doc
-page for more details.
+   If the data file defines a general triclinic box, then the
+   following per-atom values in the list above are per-atom vectors
+   which imply an orientation: (mux,muy,muz), (normx,normy,normz),
+   (spx,spy,spz).  This menas they should be specified consistent with
+   the general triclinic box and its orientation relative to the
+   standard x,y,z coordinate axes.  For example a dipole moment vector
+   which will be in the +x direction once LAMMPS converts from a
+   general to restricted triclinic box, should be specified in the
+   data file in the direction of the **A** edge vector.  Likewise the
+   (x0,y0,z0) per-atom strain-free coordinates should be inside the
+   general triclinic simulation box as explained in the note above.
+   See the :doc:`Howto triclinic <Howto_triclininc>` doc page for more
+   details.
 
 The atom-ID is used to identify the atom throughout the simulation and
 in dump files.  Normally, it is a unique value from 1 to Natoms for
@@ -1049,9 +1071,8 @@ that use unwrapped coordinates internally are as follows:
 
 Atom velocities and other atom quantities not defined above are set to
 0.0 when the *Atoms* section is read.  Velocities can be set later by
-a *Velocities* section in the data file or by a
-:doc:`velocity <velocity>` or :doc:`set <set>` command in the input
-script.
+a *Velocities* section in the data file or by a :doc:`velocity
+<velocity>` or :doc:`set <set>` command in the input script.
 
 ----------
 
@@ -1329,11 +1350,10 @@ LAMMPS normalizes each atom's quaternion in case (a,b,c) is not
 specified as a unit vector.
 
 If the data file defines a general triclinic box, then the quaternion
-for each ellipsoid should be specified for its orientation in the
-general triclinic system with respect to the standard xyz axes (not
-the rotated coordinate axes of the general triclinic system).  When
-the general triclinic box is transformed to a restricted triclinic
-box, the ellipsoid quaternions will be altered appropriately.
+for each ellipsoid should be specified for its orientation relative to
+the standard x,y,z coordinate axes.  When the system is converted to a
+restricted triclinic box, the ellipsoid quaternions will be altered
+appropriately.
 
 The *Ellipsoids* section must appear after the *Atoms* section.
 
@@ -1458,6 +1478,12 @@ the line segment with a unit vector in the +z direction, gives an
 I.e. normal = (c2-c1) x (0,0,1).  This orientation may be important
 for defining some interactions.
 
+If the data file defines a general triclinic box, then the quaternion
+for each ellipsoid should be specified for its orientation relative to
+the standard x,y,z coordinate axes.  When the system is converted to a
+restricted triclinic box, the ellipsoid quaternions will be altered
+appropriately.
+
 If the data file defines a general triclinic box, the (x1,y1) and
 (x2,y2) values should be within (or near) its parallelogram area,
 i.e. near the x,y coordinates of the line segment as defined in the

From 4da49c6d85673952c4a7f58916607bbcb2590142 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Mon, 13 Nov 2023 15:22:17 -0700
Subject: [PATCH 030/149] more updates to doc page and read_data functionality

---
 doc/src/Howto_body.rst                 |  4 +-
 doc/src/read_data.rst                  | 60 ++++++++++++++------------
 src/DIELECTRIC/atom_vec_dielectric.cpp | 12 +++---
 src/DIPOLE/atom_vec_dipole.cpp         | 12 +++---
 src/MACHDYN/atom_vec_smd.cpp           |  2 +-
 src/SPIN/atom_vec_spin.cpp             | 12 +++---
 src/atom_vec_line.cpp                  | 19 ++++++--
 src/atom_vec_line.h                    |  1 -
 src/atom_vec_tri.cpp                   | 12 ++++--
 src/atom_vec_tri.h                     |  2 -
 src/domain.cpp                         |  2 +-
 src/write_data.cpp                     | 11 +++--
 12 files changed, 89 insertions(+), 60 deletions(-)

diff --git a/doc/src/Howto_body.rst b/doc/src/Howto_body.rst
index 88fa2d9c97..15d6aee845 100644
--- a/doc/src/Howto_body.rst
+++ b/doc/src/Howto_body.rst
@@ -102,8 +102,8 @@ particles of different styles
 | :doc:`dump image <dump_image>`                 | output body particle attributes as an image         |
 +------------------------------------------------+-----------------------------------------------------+
 
-The pair styles defined for use with specific body styles are listed
-in the sections below.
+The pair styles currently defined for use with specific body styles
+are listed in the sections below.
 
 ----------
 
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index 7dda35d7bb..d26d0ab577 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -914,7 +914,7 @@ zero.
    If the data file defines a general triclinic box, then the
    following per-atom values in the list above are per-atom vectors
    which imply an orientation: (mux,muy,muz), (normx,normy,normz),
-   (spx,spy,spz).  This menas they should be specified consistent with
+   (spx,spy,spz).  This means they should be specified consistent with
    the general triclinic box and its orientation relative to the
    standard x,y,z coordinate axes.  For example a dipole moment vector
    which will be in the +x direction once LAMMPS converts from a
@@ -1352,8 +1352,8 @@ specified as a unit vector.
 If the data file defines a general triclinic box, then the quaternion
 for each ellipsoid should be specified for its orientation relative to
 the standard x,y,z coordinate axes.  When the system is converted to a
-restricted triclinic box, the ellipsoid quaternions will be altered
-appropriately.
+restricted triclinic box, the ellipsoid quaternions will be altered to
+reflect the new orientation of the ellipsoid.
 
 The *Ellipsoids* section must appear after the *Atoms* section.
 
@@ -1471,24 +1471,23 @@ is used and any atoms are listed in the *Atoms* section with a
 lineflag = 1.  The number of lines should be specified in the header
 section via the "lines" keyword.
 
-The 2 end points are the end points of the line segment.  The ordering
-of the 2 points should be such that using a right-hand rule to cross
-the line segment with a unit vector in the +z direction, gives an
-"outward" normal vector perpendicular to the line segment.
+The 2 end points are the end points of the line segment.  They should
+be values close to the center point of the line segment specified in
+the Atoms section of the data file, even if individual end points are
+outside the simulation box.
+
+The ordering of the 2 points should be such that using a right-hand
+rule to cross the line segment with a unit vector in the +z direction,
+gives an "outward" normal vector perpendicular to the line segment.
 I.e. normal = (c2-c1) x (0,0,1).  This orientation may be important
 for defining some interactions.
 
-If the data file defines a general triclinic box, then the quaternion
-for each ellipsoid should be specified for its orientation relative to
-the standard x,y,z coordinate axes.  When the system is converted to a
-restricted triclinic box, the ellipsoid quaternions will be altered
-appropriately.
-
-If the data file defines a general triclinic box, the (x1,y1) and
-(x2,y2) values should be within (or near) its parallelogram area,
-i.e. near the x,y coordinates of the line segment as defined in the
-Atoms section.  See the :doc:`Howto triclinic <Howto_triclininc>` doc
-page for more details.
+If the data file defines a general triclinic box, then the x1,y1 and
+x2,y2 values for each line segment should be specified for its
+orientation relative to the standard x,y,z coordinate axes.  When the
+system is converted to a restricted triclinic box, the x1,y1,x2,y2
+values will be altered to reflect the new orientation of the line
+segment.
 
 The *Lines* section must appear after the *Atoms* section.
 
@@ -1616,17 +1615,22 @@ The *Triangles* section must appear if :doc:`atom_style tri
 with a triangleflag = 1.  The number of lines should be specified in
 the header section via the "triangles" keyword.
 
-The 3 corner points are the corner points of the triangle.  The
-ordering of the 3 points should be such that using a right-hand rule
-to go from point1 to point2 to point3 gives an "outward" normal vector
-to the face of the triangle.  I.e. normal = (c2-c1) x (c3-c1).  This
-orientation may be important for defining some interactions.
+The 3 corner points are the corner points of the triangle.  They
+should be values close to the center point of the triangle specified
+in the Atoms section of the data file, even if individual corner
+points are outside the simulation box.
 
-If the data file defines a general triclinic box, the (x1,y1,z1),
-(x2,y2,z2), (x3,y3,z3) corner points should be within (or near) its
-parallelepiped volume, i.e. near the x,y,z coordinates of the triangle
-as defined in the Atoms section.  See the :doc:`Howto triclinic
-<Howto_triclininc>` doc page for more details.
+The ordering of the 3 points should be such that using a right-hand
+rule to go from point1 to point2 to point3 gives an "outward" normal
+vector to the face of the triangle.  I.e. normal = (c2-c1) x (c3-c1).
+This orientation may be important for defining some interactions.
+
+If the data file defines a general triclinic box, then the x1,y1,z1
+and x2,y2,z2 and x3,y3,z3 values for each triangle should be specified
+for its orientation relative to the standard x,y,z coordinate axes.
+When the system is converted to a restricted triclinic box, the
+x1,y1,z1,x2,y2,z2,x3,y3,z3 values will be altered to reflect the new
+orientation of the triangle.
 
 The *Triangles* section must appear after the *Atoms* section.
 
diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index 516c08bd98..617ad4ebea 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -208,7 +208,7 @@ void AtomVecDielectric::read_data_general_to_restricted(int nlocal_previous, int
 /* ----------------------------------------------------------------------
    convert info output by write_data from restricted to general triclinic
    parent class operates on x and data from Velocities section of data file
-   child class operates on dipole momemt mu
+   child class operates on dipole momemt mu which has 4 values per atom
 ------------------------------------------------------------------------- */
 
 void AtomVecDielectric::write_data_restricted_to_general()
@@ -217,16 +217,17 @@ void AtomVecDielectric::write_data_restricted_to_general()
 
   int nlocal = atom->nlocal;
   memory->create(mu_hold,nlocal,3,"atomvec:mu_hold");
-  if (nlocal) memcpy(&mu_hold[0][0],&mu[0][0],3*nlocal*sizeof(double));
-  for (int i = 0; i < nlocal; i++)
+    for (int i = 0; i < nlocal; i++) {
+    memcpy(&mu_hold[i],&mu[i],3*sizeof(double));
     domain->restricted_to_general_vector(mu[i]);
+  }
 }
 
 /* ----------------------------------------------------------------------
    restore info output by write_data to restricted triclinic
    original data is in "hold" arrays
    parent class operates on x and data from Velocities section of data file
-   child class operates on dipole moment mu
+   child class operates on dipole moment mu which has 4 values per atom
 ------------------------------------------------------------------------- */
 
 void AtomVecDielectric::write_data_restore_restricted()
@@ -236,7 +237,8 @@ void AtomVecDielectric::write_data_restore_restricted()
   if (!mu_hold) return;
   
   int nlocal = atom->nlocal;
-  memcpy(&mu[0][0],&mu_hold[0][0],3*nlocal*sizeof(double));
+  for (int i = 0; i < nlocal; i++)
+    memcpy(&mu[i],&mu_hold[i],3*sizeof(double));
   memory->destroy(mu_hold);
   mu_hold = nullptr;
 }
diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp
index 025624c6c0..38ecd63ddd 100644
--- a/src/DIPOLE/atom_vec_dipole.cpp
+++ b/src/DIPOLE/atom_vec_dipole.cpp
@@ -90,7 +90,7 @@ void AtomVecDipole::read_data_general_to_restricted(int nlocal_previous, int nlo
 /* ----------------------------------------------------------------------
    convert info output by write_data from restricted to general triclinic
    parent class operates on x and data from Velocities section of data file
-   child class operates on dipole momemt mu
+   child class operates on dipole momemt mu which has 4 values per atom
 ------------------------------------------------------------------------- */
 
 void AtomVecDipole::write_data_restricted_to_general()
@@ -99,16 +99,17 @@ void AtomVecDipole::write_data_restricted_to_general()
 
   int nlocal = atom->nlocal;
   memory->create(mu_hold,nlocal,3,"atomvec:mu_hold");
-  if (nlocal) memcpy(&mu_hold[0][0],&mu[0][0],3*nlocal*sizeof(double));
-  for (int i = 0; i < nlocal; i++)
+  for (int i = 0; i < nlocal; i++) {
+    memcpy(&mu_hold[i],&mu[i],3*sizeof(double));
     domain->restricted_to_general_vector(mu[i]);
+  }
 }
 
 /* ----------------------------------------------------------------------
    restore info output by write_data to restricted triclinic
    original data is in "hold" arrays
    parent class operates on x and data from Velocities section of data file
-   child class operates on dipole moment mu
+   child class operates on dipole moment mu which has 4 values per atom
 ------------------------------------------------------------------------- */
 
 void AtomVecDipole::write_data_restore_restricted()
@@ -118,7 +119,8 @@ void AtomVecDipole::write_data_restore_restricted()
   if (!mu_hold) return;
   
   int nlocal = atom->nlocal;
-  memcpy(&mu[0][0],&mu_hold[0][0],3*nlocal*sizeof(double));
+  for (int i = 0; i < nlocal; i++)
+    memcpy(&mu[i],&mu_hold[i],3*sizeof(double));
   memory->destroy(mu_hold);
   mu_hold = nullptr;
 }
diff --git a/src/MACHDYN/atom_vec_smd.cpp b/src/MACHDYN/atom_vec_smd.cpp
index 5ba2c01038..05c73d5b33 100644
--- a/src/MACHDYN/atom_vec_smd.cpp
+++ b/src/MACHDYN/atom_vec_smd.cpp
@@ -164,7 +164,7 @@ void AtomVecSMD::data_atom_post(int ilocal)
   // x and x0 are in Atoms section of data file
   // reset x0 b/c x may have been modified in Atom::data_atoms()
   //   for PBC, shift, etc
-  // this also means no need for read_data_general_to_restricted() method
+  // this means no need for read_data_general_to_restricted() method
   //   to rotate x0 for general triclinic
   
   x0[ilocal][0] = x[ilocal][0];
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index a68a59ef38..8844755cd8 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -120,7 +120,7 @@ void AtomVecSpin::read_data_general_to_restricted(int nlocal_previous, int nloca
 /* ----------------------------------------------------------------------
    convert info output by write_data from restricted to general triclinic
    parent class operates on x and data from Velocities section of data file
-   child class operates on spin vector sp
+   child class operates on spin vector sp which has 4 values per atom
 ------------------------------------------------------------------------- */
 
 void AtomVecSpin::write_data_restricted_to_general()
@@ -129,16 +129,17 @@ void AtomVecSpin::write_data_restricted_to_general()
 
   int nlocal = atom->nlocal;
   memory->create(sp_hold,nlocal,3,"atomvec:sp_hold");
-  if (nlocal) memcpy(&sp_hold[0][0],&sp[0][0],3*nlocal*sizeof(double));
-  for (int i = 0; i < nlocal; i++)
+  for (int i = 0; i < nlocal; i++) {
+    memcpy(&sp_hold[i],&sp[i],3*sizeof(double));
     domain->restricted_to_general_vector(sp[i]);
+  }
 }
 
 /* ----------------------------------------------------------------------
    restore info output by write_data to restricted triclinic
    original data is in "hold" arrays
    parent class operates on x and data from Velocities section of data file
-   child class operates on spin vector sp
+   child class operates on spin vector sp which has 4 values per atom
 ------------------------------------------------------------------------- */
 
 void AtomVecSpin::write_data_restore_restricted()
@@ -148,7 +149,8 @@ void AtomVecSpin::write_data_restore_restricted()
   if (!sp_hold) return;
   
   int nlocal = atom->nlocal;
-  memcpy(&sp[0][0],&sp_hold[0][0],3*nlocal*sizeof(double));
+  for (int i = 0; i < nlocal; i++)
+    memcpy(&sp[i],&sp_hold[i],3*sizeof(double));
   memory->destroy(sp_hold);
   sp_hold = nullptr;
 }
diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp
index 73f2e702f6..f5544c08ee 100644
--- a/src/atom_vec_line.cpp
+++ b/src/atom_vec_line.cpp
@@ -355,9 +355,10 @@ void AtomVecLine::data_atom_bonus(int m, const std::vector<std::string> &values)
 
   // convert x1/y1 and x2/y2 from general to restricted triclniic
   // x is already restricted triclinic
-  
+
+  double coords[3];
+
   if (domain->triclinic_general) {
-    double coords[3];
     coords[0] = x1; coords[1] = y1; coords[2] = 0.0;
     domain->general_to_restricted_coords(coords);
     x1 = coords[0]; y1 = coords[1];
@@ -366,8 +367,20 @@ void AtomVecLine::data_atom_bonus(int m, const std::vector<std::string> &values)
     x2 = coords[0]; y2 = coords[1];
   }
 
+  // remap end points to be near x
+  // necessary if atom x was remapped into periodic box
+
+  coords[0] = x1; coords[1] = y1; coords[2] = 0.0;
+  domain->remap_near(coords,x[m]);
+  x1 = coords[0]; y1 = coords[1];
+  coords[0] = x2; coords[1] = y2; coords[2] = 0.0;
+  domain->remap_near(c2,x[m]);
+  x2 = coords[0]; y2 = coords[1];
+
   // calculate length and theta
-  
+  // error if segment center is not within EPSILON of atom x
+  // reset atom x to center point
+
   double dx = x2 - x1;
   double dy = y2 - y1;
   double length = sqrt(dx * dx + dy * dy);
diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h
index 740c541916..0f5e5800f5 100644
--- a/src/atom_vec_line.h
+++ b/src/atom_vec_line.h
@@ -76,7 +76,6 @@ class AtomVecLine : public AtomVec {
 
   void grow_bonus();
   void copy_bonus_all(int, int);
-  // void consistency_check(int, char *);
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp
index b0849e6717..69665c6a94 100644
--- a/src/atom_vec_tri.cpp
+++ b/src/atom_vec_tri.cpp
@@ -52,8 +52,6 @@ AtomVecTri::AtomVecTri(LAMMPS *lmp) : AtomVec(lmp)
   nlocal_bonus = nghost_bonus = nmax_bonus = 0;
   bonus = nullptr;
 
-  double **quat_hold = nullptr;
-  
   // strings with peratom variables to include in each AtomVec method
   // strings cannot contain fields in corresponding AtomVec default strings
   // order of fields in a string does not matter
@@ -518,9 +516,17 @@ void AtomVecTri::data_atom_bonus(int m, const std::vector<std::string> &values)
     domain->general_to_restricted_coords(c2);
     domain->general_to_restricted_coords(c3);
   }
+
+  // remap corner points to be near x
+  // necessary if atom x was remapped into periodic box
+
+  domain->remap_near(c1,x[m]);
+  domain->remap_near(c2,x[m]);
+  domain->remap_near(c3,x[m]);
   
   // centroid = 1/3 of sum of vertices
-  // error if centroid is not within EPSILON of Atoms section coord
+  // error if centroid is not within EPSILON of atom x
+  // reset atom x to centroid
   
   double centroid[3];
   centroid[0] = (c1[0] + c2[0] + c3[0]) / 3.0;
diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h
index 5a3b831c0d..424bd8ea0a 100644
--- a/src/atom_vec_tri.h
+++ b/src/atom_vec_tri.h
@@ -72,8 +72,6 @@ class AtomVecTri : public AtomVec {
   double *radius, *rmass;
   double **omega, **angmom;
 
-  double **quat_hold;
-
   int nghost_bonus, nmax_bonus;
   int tri_flag;
   double rmass_one;
diff --git a/src/domain.cpp b/src/domain.cpp
index 700cf79a82..e9a18b897e 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -1361,7 +1361,7 @@ int Domain::closest_image(const double * const pos, int j)
 /* ----------------------------------------------------------------------
    find and return Xj image = periodic image of Xj that is closest to Xi
    for triclinic, add/subtract tilt factors in other dims as needed
-   called by ServerMD class and LammpsInterface in lib/atc.
+   called by ServerMD class and LammpsInterface in lib/atc
 ------------------------------------------------------------------------- */
 
 void Domain::closest_image(const double * const xi, const double * const xj, double * const xjimage)
diff --git a/src/write_data.cpp b/src/write_data.cpp
index 49e041b6ce..e945f85c3b 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -98,6 +98,9 @@ void WriteData::command(int narg, char **arg)
       fixflag = 0;
       iarg++;
     } else if (strcmp(arg[iarg],"triclinic/general") == 0) {
+      if (!domain->triclinic_general)
+        error->all(FLERR,"Write_data triclinic/general for system "
+                   "that is not general triclinic");
       triclinic_general = 1;
       iarg++;
     } else if (strcmp(arg[iarg],"nolabelmap") == 0) {
@@ -213,10 +216,10 @@ void WriteData::write(const std::string &file)
     if (coeffflag) force_fields();
   }
 
-  // if general triclinic:
+  // if general triclinic requested:
   // reset internal per-atom data that needs rotation
 
-  atom->avec->write_data_restricted_to_general();
+  if (triclinic_general) atom->avec->write_data_restricted_to_general();
   
   // per atom info in Atoms and Velocities sections
   
@@ -247,10 +250,10 @@ void WriteData::write(const std::string &file)
       if (ifix->wd_section)
         for (int m = 0; m < ifix->wd_section; m++) fix(ifix,m);
 
-  // if general triclinic:
+  // if general triclinic requested:
   // restore internal per-atom data that was rotated
 
-  atom->avec->write_data_restore_restricted();
+  if (triclinic_general) atom->avec->write_data_restore_restricted();
   
   // close data file
 

From a0a21fab64b8087257f2bb46d17b827062002258 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Tue, 14 Nov 2023 17:03:56 -0700
Subject: [PATCH 031/149] changes for body particles in general triclinic

---
 doc/src/Howto_body.rst               | 30 ++++++++++
 src/BODY/body_nparticle.cpp          |  2 +-
 src/BODY/body_rounded_polygon.cpp    |  2 +-
 src/BODY/body_rounded_polyhedron.cpp |  2 +-
 src/atom_vec_body.cpp                | 83 +++++++++++++++++++++++++++-
 src/atom_vec_body.h                  |  6 +-
 src/write_data.cpp                   | 31 +++++++----
 7 files changed, 137 insertions(+), 19 deletions(-)

diff --git a/doc/src/Howto_body.rst b/doc/src/Howto_body.rst
index 15d6aee845..41d3cd8efe 100644
--- a/doc/src/Howto_body.rst
+++ b/doc/src/Howto_body.rst
@@ -154,12 +154,22 @@ values consistent with the current orientation of the rigid body
 around its center of mass.  The values are with respect to the
 simulation box XYZ axes, not with respect to the principal axes of the
 rigid body itself.  LAMMPS performs the latter calculation internally.
+
 The coordinates of each sub-particle are specified as its x,y,z
 displacement from the center-of-mass of the body particle.  The
 center-of-mass position of the particle is specified by the x,y,z
 values in the *Atoms* section of the data file, as is the total mass
 of the body particle.
 
+If the data file defines a general triclinic box, then the orientation
+of the body particle and its corresponding 6 moments of inertia and
+sub-particle displacements should reflect the fact the body is defined
+withing a general triclinic box with edge vectors **A**,**B**,**C**.
+LAMMPS will rotate the box to convert it to a restricted triclinic
+box.  This operation will also rotate the orientation of the body
+particles.  See the :doc:`Howto triclinic <Howto_triclininc>` doc page
+for more details.
+
 The :doc:`pair_style body/nparticle <pair_body_nparticle>` command can be used
 with this body style to compute body/body and body/non-body interactions.
 
@@ -226,6 +236,7 @@ values consistent with the current orientation of the rigid body
 around its center of mass.  The values are with respect to the
 simulation box XYZ axes, not with respect to the principal axes of the
 rigid body itself.  LAMMPS performs the latter calculation internally.
+
 The coordinates of each vertex are specified as its x,y,z displacement
 from the center-of-mass of the body particle.  The center-of-mass
 position of the particle is specified by the x,y,z values in the
@@ -270,6 +281,15 @@ A disk, whose diameter is 3.0, mass 1.0, is specified as follows:
    0 0 0
    3.0
 
+If the data file defines a general triclinic box, then the orientation
+of the body particle and its corresponding 6 moments of inertia and
+polygon vertex displacements should reflect the fact the body is
+defined withing a general triclinic box with edge vectors
+**A**,**B**,**C**.  LAMMPS will rotate the box to convert it to a
+restricted triclinic box.  This operation will also rotate the
+orientation of the body particles.  See the :doc:`Howto triclinic
+<Howto_triclininc>` doc page for more details.
+
 The :doc:`pair_style body/rounded/polygon <pair_body_rounded_polygon>`
 command can be used with this body style to compute body/body
 interactions.  The :doc:`fix wall/body/polygon <fix_wall_body_polygon>`
@@ -366,6 +386,7 @@ values consistent with the current orientation of the rigid body
 around its center of mass.  The values are with respect to the
 simulation box XYZ axes, not with respect to the principal axes of the
 rigid body itself.  LAMMPS performs the latter calculation internally.
+
 The coordinates of each vertex are specified as its x,y,z displacement
 from the center-of-mass of the body particle.  The center-of-mass
 position of the particle is specified by the x,y,z values in the
@@ -435,6 +456,15 @@ A sphere whose diameter is 3.0 and mass 1.0, is specified as follows:
 The number of edges and faces for a rod or sphere must be listed,
 but is ignored.
 
+If the data file defines a general triclinic box, then the orientation
+of the body particle and its corresponding 6 moments of inertia and
+polyhedron vertex displacements should reflect the fact the body is
+defined withing a general triclinic box with edge vectors
+**A**,**B**,**C**.  LAMMPS will rotate the box to convert it to a
+restricted triclinic box.  This operation will also rotate the
+orientation of the body particles.  See the :doc:`Howto triclinic
+<Howto_triclininc>` doc page for more details.
+
 The :doc:`pair_style body/rounded/polhedron
 <pair_body_rounded_polyhedron>` command can be used with this body
 style to compute body/body interactions.  The :doc:`fix
diff --git a/src/BODY/body_nparticle.cpp b/src/BODY/body_nparticle.cpp
index 62e6ee802a..05df63ff44 100644
--- a/src/BODY/body_nparticle.cpp
+++ b/src/BODY/body_nparticle.cpp
@@ -99,7 +99,7 @@ int BodyNparticle::unpack_border_body(AtomVecBody::Bonus *bonus, double *buf)
 }
 
 /* ----------------------------------------------------------------------
-   populate bonus data structure with data file values
+   populate bonus data structure with data file values for one body
 ------------------------------------------------------------------------- */
 
 void BodyNparticle::data_body(int ibonus, int ninteger, int ndouble,
diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp
index 2fb2a991f1..b84a271779 100644
--- a/src/BODY/body_rounded_polygon.cpp
+++ b/src/BODY/body_rounded_polygon.cpp
@@ -155,7 +155,7 @@ int BodyRoundedPolygon::unpack_border_body(AtomVecBody::Bonus *bonus,
 }
 
 /* ----------------------------------------------------------------------
-   populate bonus data structure with data file values
+   populate bonus data structure with data file values for one body
 ------------------------------------------------------------------------- */
 
 void BodyRoundedPolygon::data_body(int ibonus, int ninteger, int ndouble,
diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp
index 1d11644618..111e41dbd1 100644
--- a/src/BODY/body_rounded_polyhedron.cpp
+++ b/src/BODY/body_rounded_polyhedron.cpp
@@ -185,7 +185,7 @@ int BodyRoundedPolyhedron::unpack_border_body(AtomVecBody::Bonus *bonus, double
 }
 
 /* ----------------------------------------------------------------------
-   populate bonus data structure with data file values
+   populate bonus data structure with data file values for one body
 ------------------------------------------------------------------------- */
 
 void BodyRoundedPolyhedron::data_body(int ibonus, int ninteger, int ndouble,
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index fd590ad5fe..108d94bbec 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -597,6 +597,15 @@ void AtomVecBody::pack_data_pre(int ilocal)
     body[ilocal] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   unmodify values packed by AtomVec::pack_data()
+------------------------------------------------------------------------- */
+
+void AtomVecBody::pack_data_post(int ilocal)
+{
+  body[ilocal] = body_flag;
+}
+
 /* ----------------------------------------------------------------------
    pack bonus body info for writing to data file
    if buf is nullptr, just return buffer size
@@ -631,12 +640,80 @@ void AtomVecBody::write_data_bonus(FILE *fp, int n, double *buf, int /*flag*/)
 }
 
 /* ----------------------------------------------------------------------
-   unmodify values packed by AtomVec::pack_data()
+   convert read_data file info from general to restricted triclinic
+   parent class operates on data from Velocities section of data file
+   child class operates on body quaternion
 ------------------------------------------------------------------------- */
 
-void AtomVecBody::pack_data_post(int ilocal)
+void AtomVecBody::read_data_general_to_restricted(int nlocal_previous, int nlocal)
 {
-  body[ilocal] = body_flag;
+  int j;
+  
+  AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
+
+  // quat_g2r = quat that rotates from general to restricted triclinic
+  // quat_new = body quat converted to restricted triclinic
+  
+  double quat_g2r[4],quat_new[4];
+  MathExtra::mat_to_quat(domain->rotate_g2r,quat_g2r);
+  
+  for (int i = nlocal_previous; i < nlocal; i++) {
+    if (body[i] < 0) continue;
+    j = body[i];
+    MathExtra::quatquat(quat_g2r,bonus[j].quat,quat_new);
+    bonus[j].quat[0] = quat_new[0];
+    bonus[j].quat[1] = quat_new[1];
+    bonus[j].quat[2] = quat_new[2];
+    bonus[j].quat[3] = quat_new[3];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   convert info output by write_data from restricted to general triclinic
+   parent class operates on x and data from Velocities section of data file
+   child class operates on body quaternion
+------------------------------------------------------------------------- */
+
+void AtomVecBody::write_data_restricted_to_general()
+{
+  AtomVec::write_data_restricted_to_general();
+
+  memory->create(quat_hold,nlocal_bonus,4,"atomvec:quat_hold");
+
+  for (int i = 0; i < nlocal_bonus; i++)
+    memcpy(quat_hold[i],bonus[i].quat,4*sizeof(double));
+
+  // quat_r2g = quat that rotates from restricted to general triclinic
+  // quat_new = ellipsoid quat converted to general triclinic
+  
+  double quat_r2g[4],quat_new[4];
+  MathExtra::mat_to_quat(domain->rotate_r2g,quat_r2g);
+
+  for (int i = 0; i < nlocal_bonus; i++) {
+    MathExtra::quatquat(quat_r2g,bonus[i].quat,quat_new);
+    bonus[i].quat[0] = quat_new[0];
+    bonus[i].quat[1] = quat_new[1];
+    bonus[i].quat[2] = quat_new[2];
+    bonus[i].quat[3] = quat_new[3];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   restore info output by write_data to restricted triclinic
+   original data is in "hold" arrays
+   parent class operates on x and data from Velocities section of data file
+   child class operates on body quaternion
+------------------------------------------------------------------------- */
+
+void AtomVecBody::write_data_restore_restricted()
+{
+  AtomVec::write_data_restore_restricted();
+
+  for (int i = 0; i < nlocal_bonus; i++)
+    memcpy(bonus[i].quat,quat_hold[i],4*sizeof(double));
+
+  memory->destroy(quat_hold);
+  quat_hold = nullptr;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h
index e02fd3bbb0..5ba90a6dc1 100644
--- a/src/atom_vec_body.h
+++ b/src/atom_vec_body.h
@@ -66,6 +66,10 @@ class AtomVecBody : public AtomVec {
   int pack_data_bonus(double *, int) override;
   void write_data_bonus(FILE *, int, double *, int) override;
 
+  void read_data_general_to_restricted(int, int);
+  void write_data_restricted_to_general();
+  void write_data_restore_restricted();
+  
   // methods used by other classes to query/set body info
 
   double radius_body(int, int, int *, double *);
@@ -77,6 +81,7 @@ class AtomVecBody : public AtomVec {
   int *body;
   double *rmass, *radius;
   double **angmom;
+  double **quat_hold;
 
   int nghost_bonus, nmax_bonus;
   int intdoubleratio;    // sizeof(double) / sizeof(int)
@@ -87,7 +92,6 @@ class AtomVecBody : public AtomVec {
 
   void grow_bonus();
   void copy_bonus_all(int, int);
-  // check(int);
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/write_data.cpp b/src/write_data.cpp
index e945f85c3b..06512a0f20 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -76,7 +76,8 @@ void WriteData::command(int narg, char **arg)
   lmapflag = 1;
   
   // store current (default) setting since we may change it
-  
+
+  int domain_triclinic_general = domain->triclinic_general;
   int types_style = atom->types_style;
   int noinit = 0;
 
@@ -98,9 +99,6 @@ void WriteData::command(int narg, char **arg)
       fixflag = 0;
       iarg++;
     } else if (strcmp(arg[iarg],"triclinic/general") == 0) {
-      if (!domain->triclinic_general)
-        error->all(FLERR,"Write_data triclinic/general for system "
-                   "that is not general triclinic");
       triclinic_general = 1;
       iarg++;
     } else if (strcmp(arg[iarg],"nolabelmap") == 0) {
@@ -115,6 +113,14 @@ void WriteData::command(int narg, char **arg)
     } else error->all(FLERR,"Unknown write_data keyword: {}", arg[iarg]);
   }
 
+  // temporarily disable domain->triclinic_general if output not requested
+
+  if (triclinic_general && !domain->triclinic_general)
+    error->all(FLERR,"Write_data triclinic/general for system "
+               "that is not general triclinic");
+  if (!triclinic_general && domain->triclinic_general)
+    domain->triclinic_general = 0;
+
   // init entire system since comm->exchange is done
   // comm::init needs neighbor::init needs pair::init needs kspace::init, etc
   // exception is when called by -r command-line switch
@@ -145,8 +151,9 @@ void WriteData::command(int narg, char **arg)
 
   write(file);
 
-  // restore saved setting
-  
+  // restore saved settings
+
+  domain->triclinic_general = domain_triclinic_general;
   atom->types_style = types_style;
 }
 
@@ -216,10 +223,10 @@ void WriteData::write(const std::string &file)
     if (coeffflag) force_fields();
   }
 
-  // if general triclinic requested:
+  // if general triclinic output:
   // reset internal per-atom data that needs rotation
 
-  if (triclinic_general) atom->avec->write_data_restricted_to_general();
+  if (domain->triclinic_general) atom->avec->write_data_restricted_to_general();
   
   // per atom info in Atoms and Velocities sections
   
@@ -250,10 +257,10 @@ void WriteData::write(const std::string &file)
       if (ifix->wd_section)
         for (int m = 0; m < ifix->wd_section; m++) fix(ifix,m);
 
-  // if general triclinic requested:
+  // if general triclinic output:
   // restore internal per-atom data that was rotated
 
-  if (triclinic_general) atom->avec->write_data_restore_restricted();
+  if (domain->triclinic_general) atom->avec->write_data_restore_restricted();
   
   // close data file
 
@@ -312,7 +319,7 @@ void WriteData::header()
 
   // box info: orthogonal, restricted triclinic, or general triclinic (if requested)
 
-  if (!triclinic_general) {
+  if (!domain->triclinic_general) {
     fmt::print(fp,"\n{} {} xlo xhi\n{} {} ylo yhi\n{} {} zlo zhi\n",
                domain->boxlo[0],domain->boxhi[0],
                domain->boxlo[1],domain->boxhi[1],
@@ -320,7 +327,7 @@ void WriteData::header()
     if (domain->triclinic)
       fmt::print(fp,"{} {} {} xy xz yz\n",domain->xy,domain->xz,domain->yz);
     
-  } else if (triclinic_general) {
+  } else if (domain->triclinic_general) {
     fmt::print(fp,"\n{} {} {} avec\n{} {} {} bvec\n{} {} {} cvec\n",
                domain->avec[0],domain->avec[1],domain->avec[2],
                domain->bvec[0],domain->bvec[1],domain->bvec[2],

From fc5803188fb478cdb280fc99a2e45151d7585bf5 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Wed, 15 Nov 2023 09:29:04 -0700
Subject: [PATCH 032/149] doc page for write_data

---
 doc/src/write_data.rst | 28 ++++++++++++++++++++++++----
 1 file changed, 24 insertions(+), 4 deletions(-)

diff --git a/doc/src/write_data.rst b/doc/src/write_data.rst
index c598ebe481..e083f834b8 100644
--- a/doc/src/write_data.rst
+++ b/doc/src/write_data.rst
@@ -19,6 +19,7 @@ Syntax
        *nocoeff* = do not write out force field info
        *nofix* = do not write out extra sections read by fixes
        *nolabelmap* = do not write out type labels
+       *triclinic/general = write data file in general triclinic format
        *types* value = *numeric* or *labels*
        *pair* value = *ii* or *ij*
          *ii* = write one line of pair coefficient info per atom type
@@ -31,6 +32,7 @@ Examples
 
    write_data data.polymer
    write_data data.*
+   write_data data.solid triclinic/general
 
 Description
 """""""""""
@@ -85,10 +87,11 @@ using the :doc:`-r command-line switch <Run_options>`.
    :doc:`fixes <fix>` are stored.  :doc:`Binary restart files <read_restart>`
    store more information.
 
-Bond interactions (angle, etc) that have been turned off by the :doc:`fix shake <fix_shake>` or :doc:`delete_bonds <delete_bonds>` command will
-be written to a data file as if they are turned on.  This means they
-will need to be turned off again in a new run after the data file is
-read.
+Bond interactions (angle, etc) that have been turned off by the
+:doc:`fix shake <fix_shake>` or :doc:`delete_bonds <delete_bonds>`
+command will be written to a data file as if they are turned on.  This
+means they will need to be turned off again in a new run after the
+data file is read.
 
 Bonds that are broken (e.g. by a bond-breaking potential) are not
 written to the data file.  Thus these bonds will not exist when the
@@ -122,6 +125,23 @@ not written to the data file.  By default, they are written if they
 exist.  A type label must be defined for every numeric type (within a
 given type-kind) to be written to the data file.
 
+Use of the *triclinic/general* keyword will output a data file which
+specifies a general triclinic simulation box as well as per-atom
+quantities consistent with the general triclinic box.  The latter
+means that per-atom vectors, such as velocities and dipole moments
+will be oriented conistent with the 3d rotation implied by the general
+triclinic box (relative to the associated restricted triclinic box).
+
+This option can only be requested if the simulation box was initially
+defined to be general triclinic.  If if was and the
+*triclinic/general* keyword is not used, then the data file will
+specify a restricted triclinic box, since that is the internal format
+LAMMPS uses for both general and restricited triclinic simulations.
+See the :doc:`Howto triclinic <Howto_triclinic>` doc page for more
+explanation of how general triclinic simulation boxes are supported by
+LAMMPS.  And see the :doc:`read_data <read_data>` doc page for details
+of how the format is altered for general triclinic data files.
+
 The *types* keyword determines how atom types, bond types, angle
 types, etc are written into these data file sections: Atoms, Bonds,
 Angles, etc.  The default is the *numeric* setting, even if type label

From 4057ee3d6236b7c0ce8a355c311125a8743a47cf Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Thu, 16 Nov 2023 16:35:16 -0700
Subject: [PATCH 033/149] more doc page updates for general tri

---
 doc/src/create_box.rst    | 218 +++++++++++++++++++++++++++-----------
 doc/src/lattice.rst       |   6 +-
 doc/src/read_data.rst     |   8 +-
 doc/src/write_restart.rst |  21 ++--
 src/create_box.cpp        |  11 +-
 5 files changed, 179 insertions(+), 85 deletions(-)

diff --git a/doc/src/create_box.rst b/doc/src/create_box.rst
index f930ecea83..b5ac4ac907 100644
--- a/doc/src/create_box.rst
+++ b/doc/src/create_box.rst
@@ -9,9 +9,11 @@ Syntax
 .. code-block:: LAMMPS
 
    create_box N region-ID keyword value ...
+   create_box N NULL alo ahi blo bhi clo chi keyword value ...
 
 * N = # of atom types to use in this simulation
-* region-ID = ID of region to use as simulation domain
+* region-ID = ID of region to use as simulation domain or NULL for general triclinic box
+* alo,ahi,blo,bhi,clo,chi = multipliers on a1,a2,a3 vectors defined by :doc"`lattice <lattice>` command (only when region-ID = NULL)
 * zero or more keyword/value pairs may be appended
 * keyword = *bond/types* or *angle/types* or *dihedral/types* or *improper/types* or *extra/bond/per/atom* or *extra/angle/per/atom* or *extra/dihedral/per/atom* or *extra/improper/per/atom* or *extra/special/per/atom*
 
@@ -32,95 +34,183 @@ Examples
 
 .. code-block:: LAMMPS
 
+   # orthogonal or restricted triclinic box using regionID = mybox
    create_box 2 mybox
    create_box 2 mybox bond/types 2 extra/bond/per/atom 1
 
+.. code-block:: LAMMPS
+
+   # 2d general triclinic box using primitive cell for 2d hex lattice
+   lattice       custom 1.0 a1 1.0 0.0 0.0 a2 0.5 0.86602540378 0.0 &
+                 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0
+   create_box    1 NULL 0 5 0 5 -0.5 0.5
+
+.. code-block:: LAMMPS
+ 
+   # 3d general triclinic box using primitive cell for 3d fcc lattice
+   lattice custom 1.0 a2 0.0 0.5 0.5 a1 0.5 0.0 0.5 a3 0.5 0.5 0.0 basis 0.0 0.0 0.0
+   create box 1 NULL -5 5 -10 10 0 20
+   
 Description
 """""""""""
 
-This command creates a simulation box based on the specified region.
-Thus a :doc:`region <region>` command must first be used to define a
-geometric domain.  It also partitions the simulation box into a
-regular 3d grid of rectangular bricks, one per processor, based on the
-number of processors being used and the settings of the
-:doc:`processors <processors>` command.  The partitioning can later be
-changed by the :doc:`balance <balance>` or :doc:`fix balance <fix_balance>` commands.
+This command creates a simulation box. It also partitions the box into
+a regular 3d grid of smaller sub-boxes, one per procssor (MPI task).
+The geometry of the partitioning is based on the size and shape of the
+simulation box, the number of processors being used and the settings
+of the :doc:`processors <processors>` command.  The partitioning can
+later be changed by the :doc:`balance <balance>` or :doc:`fix balance
+<fix_balance>` commands.
 
-The argument N is the number of atom types that will be used in the
+Simulation boxes in LAMMPS can be either orthogonal or triclinic in
+shape.  Orthogonal boxes are a brick in 3d (rectangle in 2d) with 6
+faces that are each perpendicular to one of the standard xyz
+coordinate axes.  Triclinic boxes are a parallelepiped in 3d
+(parallelogram in 2d) with opposite pairs of faces parallel to each
+other.  LAMMPS supports two forms of triclinic boxes, restricted and
+general, which differ in how the box is oriented with respect to the
+xyz coordinate axes.  See the :doc:`Howto triclinic <Howto_triclinic>`
+for a detailed description of all 3 kinds of simulation boxes.
+
+The argument *N* is the number of atom types that will be used in the
 simulation.
 
+Orthogonal and restricted triclinic boxes are created by specifying a
+region ID previously defined by the :doc:`region <region>` command.
+General triclinic boxes are discussed below.
+
 If the region is not of style *prism*, then LAMMPS encloses the region
 (block, sphere, etc.) with an axis-aligned orthogonal bounding box
-which becomes the simulation domain.
+which becomes the simulation domain.  For a 2d simulation, the zlo and
+zhi values of the simulation box must straddle zero.
 
 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 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.
+parallelepiped has an "origin" at (xlo,ylo,zlo) and 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})`.  This is a restricted triclinic box
+because the three edge vectors cannot be defined in arbitrary
+(general) directions.  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.
+For a 2d simulation, the zlo and zhi values of the simulation box must
+straddle zero.
 
-By default, a *prism* region used with the create_box command must 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
+Typically a *prism* region used with the create_box command should
+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.  Simulations with large tilt factors will run inefficiently,
-since they require more ghost atoms and thus more communication.  With
-very large tilt factors, LAMMPS will eventually produce incorrect
-trajectories and stop with errors due to lost atoms or similar.
+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.
 
-See the :doc:`Howto triclinic <Howto_triclinic>` page for a
-geometric description of triclinic boxes, as defined by LAMMPS, and
-how to transform these parameters to and from other commonly used
-triclinic representations.
+LAMMPS will issue a warning if the tilt factors of the created box do
+not meet this criterion.  This is because simulations with large tilt
+factors may run inefficiently, since they require more ghost atoms and
+thus more communication.  With very large tilt factors, LAMMPS may
+eventually produce incorrect trajectories and stop with errors due to
+lost atoms or similar issues.
 
-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.
+See the :doc:`Howto triclinic <Howto_triclinic>` page for geometric
+descriptions of triclinic boxes and tilt factors, as well as how to
+transform the restricted triclinic 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., :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.
 
 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
+:doc:`fix deform <fix_deform>` command), the simulation box must be
+created as 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
 *triclinic* options.
 
 .. note::
 
-   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 :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
-   :doc:`boundary <boundary>` command), a huge (mostly empty) box may cause
-   a parallel simulation to lose atoms the first time that LAMMPS
-   shrink-wraps the box around the atoms.
+   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
+   :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 :doc:`boundary <boundary>` command), a
+   huge (mostly empty) box may cause a parallel simulation to lose
+   atoms the first time that LAMMPS shrink-wraps the box around the
+   atoms.
+
+----------
+
+As noted above, general triclinic boxes allow for arbitrary edge
+vectors **A**, **B**, **C*.  The only restrictions are that the three
+vectors be distinct, non-zero, and not co-planar.  They must also
+define a right-handed system such that (**A** x **B**) points in the
+direction of **C**.  Note that a left-handed system can be converted
+to a right-handed system by simply swapping the order of any pair of
+the **A**, **B**, **C** vectors.
+
+To create a general triclinic boxes, the region is specified as NULL
+and the next 6 parameters (alo,ahi,blo,bhi,clo,chi) define the three
+edge vectors **A**, **B**, **C** using additional information
+previousl set by the :doc:`lattice <lattice>` command.
+
+The lattice must be of style *custom* with a default orientation (no
+use of the *orient* keyword to change the default values).  The *a1,
+*a2*, *a3* settings of the :doc:`lattice <lattice>` command define the
+edge vectors of a unit cell of the lattice.  The three edge vectors of
+the general triclinic box are defined as
+
+* **A** = (ahi-alo) * *a1*
+* **B** = (bhi-blo) * *a2*
+* **C** = (chi-clo) * *a3*
+
+The origin of the general triclinic box is at (alo*a1 + blo*a2 +
+clo*a3) with an additional offset due to the *origin* setting of the
+lattice command (zero vector by default).
+
+For 2d simulations, **C** = (0,0,1) is required, and the z-component
+of the simulation box origin must be -0.5.  The easy way to do this is
+to specify clo = -0.5 and chi = 0.5 with the :doc:`lattice <lattice>`
+command default of a3 = (0,0,1).
+
+.. note::
+
+   LAMMPS allows specification of general triclinic simulation boxes
+   as a convenience for users who may be converting data from
+   solid-state crystallograhic representations or from DFT codes for
+   input to LAMMPS.  However, as explained on the
+   :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
+   LAMMPS only uses restricted triclinic simulation boxes.  This means
+   the box defined by this command and per-atom information
+   (e.g. coordinates, velocities) defined by the :doc:`create_atoms
+   <create_atoms>` command are converted from general to restricted
+   triclinic form when the two commands are invoked.  The
+   <Howto_triclinic>` doc page also discusses other LAMMPS commands
+   which can input/output general triclinic representations of the
+   simulation box and per-atom data.
 
 ----------
 
diff --git a/doc/src/lattice.rst b/doc/src/lattice.rst
index 7dc9c579e5..277f648515 100644
--- a/doc/src/lattice.rst
+++ b/doc/src/lattice.rst
@@ -131,8 +131,10 @@ so that they describe a tilted parallelepiped.  Via the *basis*
 keyword you add atoms, one at a time, to the unit cell.  Its arguments
 are fractional coordinates (0.0 <= x,y,z < 1.0).  The position vector
 x of a basis atom within the unit cell is thus a linear combination of
-the unit cell's 3 edge vectors, i.e. x = bx a1 + by a2 + bz a3,
-where bx,by,bz are the 3 values specified for the *basis* keyword.
+the unit cell's 3 edge vectors, i.e. x = bx a1 + by a2 + bz a3, where
+bx,by,bz are the 3 values specified for the *basis* keyword.  For 2d
+simulations, the fractional z coordinate for any basis atom must be
+0.0.
 
 ----------
 
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index d26d0ab577..56c92355a8 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -449,8 +449,8 @@ origin* keywords are used.  The *xlo xhi*, *ylo yhi*, *zlo zhi*, and
 *xy xz yz* keywords are not used.  The first 3 keywords define the 3
 edge vectors **A**, **B**, **C** of a general triclinic box.  They can
 be arbitrary vectors so long as they are distinct, non-zero, and not
-co-planar.  They must also define a right-handed system requirement
-such that (**A** x **B**) points in the direction of **C**.  A
+co-planar.  They must also define a right-handed system such that
+(**A** x **B**) points in the direction of **C**.  Note that a
 left-handed system can be converted to a right-handed system by simply
 swapping the order of any pair of the **A**, **B**, **C** vectors.
 The origin of the box (origin of the 3 edge vectors) is set by the
@@ -818,6 +818,8 @@ of analysis.
      - atom-ID atom-type bodyflag mass x y z
    * - bond
      - atom-ID molecule-ID atom-type x y z
+   * - bpm/sphere
+     - atom-ID molecule-ID atom-type diameter density x y z
    * - charge
      - atom-ID atom-type q x y z
    * - dielectric
@@ -848,8 +850,6 @@ of analysis.
      - atom-ID atom-type rho esph cv x y z
    * - sphere
      - atom-ID atom-type diameter density x y z
-   * - bpm/sphere
-     - atom-ID molecule-ID atom-type diameter density x y z
    * - spin
      - atom-ID atom-type x y z spx spy spz sp
    * - tdpd
diff --git a/doc/src/write_restart.rst b/doc/src/write_restart.rst
index a35adffe56..6205f24faf 100644
--- a/doc/src/write_restart.rst
+++ b/doc/src/write_restart.rst
@@ -55,21 +55,22 @@ alter the number of files written.
 Restart files can be read by a :doc:`read_restart <read_restart>`
 command to restart a simulation from a particular state.  Because the
 file is binary (to enable exact restarts), it may not be readable on
-another machine.  In this case, you can use the :doc:`-r command-line switch <Run_options>` to convert a restart file to a data file.
+another machine.  In this case, you can use the :doc:`-r command-line
+switch <Run_options>` to convert a restart file to a data file.
 
 .. note::
 
    Although the purpose of restart files is to enable restarting a
    simulation from where it left off, not all information about a
-   simulation is stored in the file.  For example, the list of fixes that
-   were specified during the initial run is not stored, which means the
-   new input script must specify any fixes you want to use.  Even when
-   restart information is stored in the file, as it is for some fixes,
-   commands may need to be re-specified in the new input script, in order
-   to re-use that information. Details are usually given in the
-   documentation of the respective command. Also, see the
-   :doc:`read_restart <read_restart>` command for general information about
-   what is stored in a restart file.
+   simulation is stored in the file.  For example, the list of fixes
+   that were specified during the initial run is not stored, which
+   means the new input script must specify any fixes you want to use.
+   Even when restart information is stored in the file, as it is for
+   some fixes, commands may need to be re-specified in the new input
+   script, in order to re-use that information. Details are usually
+   given in the documentation of the respective command. Also, see the
+   :doc:`read_restart <read_restart>` command for general information
+   about what is stored in a restart file.
 
 ----------
 
diff --git a/src/create_box.cpp b/src/create_box.cpp
index 8cf6065962..4df23d286f 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -121,11 +121,6 @@ void CreateBox::command(int narg, char **arg)
     double chi = utils::numeric(FLERR, arg[iarg + 5], false, lmp);
     iarg += 6;
     
-    if (domain->dimension == 2) {
-      if (clo >= 0.0 || clo <= 0.0)
-        error->all(FLERR,"Create_box region clo/chi for 2d simulation must straddle 0.0");
-    }
-    
     // use lattice2box() to generate origin and ABC vectors
     // origin = abc lo
     // ABC vectors = hi in one dim - origin
@@ -157,6 +152,12 @@ void CreateBox::command(int narg, char **arg)
     cvec[1] = py - origin[1];
     cvec[2] = pz - origin[2];
 
+    if (domain->dimension == 2) {
+      if (cvec[0] != 0.0 || cvec[1] != 0.0 || cvec[2] != 1.0 || origin[2] != -0.5)
+        error->all(FLERR,"Create_box C vector and/or origin is invalid "
+                   "for 2d simulation with general triclinic box");
+    }
+
     // define general triclinic box within Domain
     
     domain->define_general_triclinic(avec,bvec,cvec,origin);

From 4ccd59af804424d7349e9f915e0fc7b22d21499c Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Thu, 16 Nov 2023 16:37:43 -0700
Subject: [PATCH 034/149] another doc tweak for 2d

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

diff --git a/doc/src/lattice.rst b/doc/src/lattice.rst
index 277f648515..3306c58e8c 100644
--- a/doc/src/lattice.rst
+++ b/doc/src/lattice.rst
@@ -129,12 +129,13 @@ and a3 are 3 orthogonal unit vectors (edges of a unit cube).  But you
 can specify them to be of any length and non-orthogonal to each other,
 so that they describe a tilted parallelepiped.  Via the *basis*
 keyword you add atoms, one at a time, to the unit cell.  Its arguments
-are fractional coordinates (0.0 <= x,y,z < 1.0).  The position vector
-x of a basis atom within the unit cell is thus a linear combination of
-the unit cell's 3 edge vectors, i.e. x = bx a1 + by a2 + bz a3, where
-bx,by,bz are the 3 values specified for the *basis* keyword.  For 2d
-simulations, the fractional z coordinate for any basis atom must be
-0.0.
+are fractional coordinates (0.0 <= x,y,z < 1.0).  For 2d simulations,
+the fractional z coordinate for any basis atom must be 0.0.
+
+The position vector x of a basis atom within the unit cell is a linear
+combination of the unit cell's 3 edge vectors, i.e. x = bx a1 + by
+a2 + bz a3, where bx,by,bz are the 3 values specified for the *basis*
+keyword.
 
 ----------
 

From 56b2c7ed4651c3bbb3ba7457d7aa9f5cc0ba4c03 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Fri, 17 Nov 2023 17:10:45 -0700
Subject: [PATCH 035/149] alter how lattice interacts with create_box and
 create_atoms for general triclinic

---
 doc/src/Howto_triclinic.rst |   6 +-
 doc/src/create_atoms.rst    | 112 ++++++++++++++++++++-----
 doc/src/create_box.rst      |  56 ++++++-------
 doc/src/lattice.rst         |  68 ++++++++++++++-
 src/atom_vec_line.cpp       |   2 +-
 src/create_atoms.cpp        |  54 ++++++------
 src/create_box.cpp          |  12 ++-
 src/domain.cpp              | 160 ++++++++++++++++++++----------------
 src/domain.h                |   3 +
 src/lattice.cpp             |  91 ++++++++++++--------
 src/lattice.h               |  25 +++---
 11 files changed, 383 insertions(+), 206 deletions(-)

diff --git a/doc/src/Howto_triclinic.rst b/doc/src/Howto_triclinic.rst
index 6cbc0644cd..525c3e0f1b 100644
--- a/doc/src/Howto_triclinic.rst
+++ b/doc/src/Howto_triclinic.rst
@@ -56,9 +56,9 @@ at (xlo,ylo,zhi) and 3 edge vectors **A** = (ax,ay,az), **B** =
 (bx,by,bz), **C** = (cx,cy,cz) which can be arbitrary vectors, so long
 as they are non-zero, distinct, and not co-planar.  In addition, they
 must define a right-handed system, such that (**A** cross **B**)
-points in the direction of **C**.  A left-handed system can be
-converted to a right-handed system by simply swapping the order of any
-pair of the **A**, **B**, **C** vectors.
+points in the direction of **C**.  Note that a left-handed system can
+be converted to a right-handed system by simply swapping the order of
+any pair of the **A**, **B**, **C** vectors.
 
 The 4 commands listed above for defining orthogonal simulation boxes
 have triclinic options which allow for specification of the origin and
diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst
index 5d1e7c872c..c9e8f3e840 100644
--- a/doc/src/create_atoms.rst
+++ b/doc/src/create_atoms.rst
@@ -86,25 +86,25 @@ Description
 """""""""""
 
 This command creates atoms (or molecules) within the simulation box,
-either on a lattice, or a single atom (or molecule), or on a surface
-defined by a triangulated mesh, or a random collection of atoms (or
-molecules).  It is an alternative to reading in atom coordinates
-explicitly via a :doc:`read_data <read_data>` or :doc:`read_restart
-<read_restart>` command.  A simulation box must already exist, which is
-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".
+either on a lattice, or at a single specified location, or randomly,
+or on a surface defined by a triangulated mesh.  It is an alternative
+to reading in atom coordinates explicitly via a :doc:`read_data
+<read_data>` or :doc:`read_restart <read_restart>` command.  A
+simulation box must already exist, which is typically created via the
+:doc:`create_box <create_box>` command.  Before using this command, a
+lattice must typically 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".
 
 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, and 3, then each created molecule will have atom types
-3, 4, and 5).
+of each atom in the created molecule is specified in a specified 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, 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
@@ -126,6 +126,69 @@ periodic boundaries.  If this is desired, you should either use the
 *box* style, or tweak the region size to get precisely the particles
 you want.
 
+
+------------------
+
+WORK on this
+
+
+If a general triclinic simulation box is defined ...
+
+
+
+As noted above, general triclinic boxes in LAMMPS allow for arbitrary
+edge vectors **A**, **B**, **C**.  The only restrictions are that the
+three vectors be distinct, non-zero, and not co-planar.  They must
+also define a right-handed system such that (**A** x **B**) points in
+the direction of **C**.  Note that a left-handed system can be
+converted to a right-handed system by simply swapping the order of any
+pair of the **A**, **B**, **C** vectors.
+
+To create a general triclinic boxes, the region is specified as NULL
+and the next 6 parameters (alo,ahi,blo,bhi,clo,chi) define the three
+edge vectors **A**, **B**, **C** using additional information
+previously defind by the :doc:`lattice <lattice>` command.
+
+The lattice must be of style *custom* and use its *triclinic/general*
+option.  This insures the lattice satisfies the restrictions listed
+above.  The *a1, *a2*, *a3* settings of the :doc:`lattice <lattice>`
+command define the edge vectors of a unit cell of the general
+triclinic lattice.  This command uses them to define the three edge
+vectors and origin of the general triclinic box as:
+
+
+explain region is applied after conversion to restricted triclinic atom coords
+
+explain general tri for box and region styles
+must use lattice triclinic/general
+paragraph about DFT motivation
+doc that single, random, mesh operate on restricted triclinic box
+
+------------------
+
+
+.. note::
+
+   LAMMPS allows specification of general triclinic simulation boxes
+   as a convenience for users who may be converting data from
+   solid-state crystallograhic representations or from DFT codes for
+   input to LAMMPS.  However, as explained on the
+   :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
+   LAMMPS only uses restricted triclinic simulation boxes.  This means
+   the box defined by this command and per-atom information
+   (e.g. coordinates, velocities) defined by the :doc:`create_atoms
+   <create_atoms>` command are converted from general to restricted
+   triclinic form when the two commands are invoked.  The
+   <Howto_triclinic>` doc page also discusses other LAMMPS commands
+   which can input/output general triclinic representations of the
+   simulation box and per-atom data.
+
+
+
+
+
+
+
 For the *single* style, a single particle is added to the system at
 the specified coordinates.  This can be useful for debugging purposes
 or to create a tiny system with a handful of particles at specified
@@ -463,12 +526,19 @@ on a single CPU core.
 -----
 
 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., :math:`\AA` for
-units = *real* or *metal*\ .  A *lattice* value means the distance units are in
-lattice spacings.
+by parameters for various styles.  A *box* value selects standard
+distance units as defined by the :doc:`units <units>` command (e.g.,
+:math:`\AA` for units = *real* or *metal*\ .  A *lattice* value means
+the distance units are in lattice spacings.  These are affected settings:
+
+* for *single* style: coordinates of the particle created
+* for *random* style: overlap distance *Doverlap* by the *overlap* keyword
+* for *mesh* style: *bisect* threshold valeu for *meshmode* = *bisect*
+* for *mesh* style: *radthresh* value for *meshmode* = *bisect*
+* for *mesh* style: *density* value for *meshmode* = *qrand*
+
+Since *density* represents an area (distance ^2), the lattice spacing
+factor is also squared.
 
 ----------
 
diff --git a/doc/src/create_box.rst b/doc/src/create_box.rst
index b5ac4ac907..11b2878fe4 100644
--- a/doc/src/create_box.rst
+++ b/doc/src/create_box.rst
@@ -91,14 +91,14 @@ parallelepiped has an "origin" at (xlo,ylo,zlo) and 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})`.  This is a restricted triclinic box
-because the three edge vectors cannot be defined in arbitrary
-(general) directions.  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.
-For a 2d simulation, the zlo and zhi values of the simulation box must
-straddle zero.
+(xz,yz,z_\text{hi}-z_\text{lo})`.  In LAMMPS lingo, this is a
+restricted triclinic box because the three edge vectors cannot be
+defined in arbitrary (general) directions.  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.  For a 2d simulation, the zlo and zhi values of
+the simulation box must straddle zero.
 
 Typically a *prism* region used with the create_box command should
 have tilt factors :math:`(xy,xz,yz)` that do not skew the box more
@@ -164,37 +164,35 @@ using the :doc:`change box <change_box>` command with its *ortho* and
 
 ----------
 
-As noted above, general triclinic boxes allow for arbitrary edge
-vectors **A**, **B**, **C*.  The only restrictions are that the three
-vectors be distinct, non-zero, and not co-planar.  They must also
-define a right-handed system such that (**A** x **B**) points in the
-direction of **C**.  Note that a left-handed system can be converted
-to a right-handed system by simply swapping the order of any pair of
-the **A**, **B**, **C** vectors.
+As noted above, general triclinic boxes in LAMMPS allow for arbitrary
+edge vectors **A**, **B**, **C**.  The only restrictions are that the
+three vectors be distinct, non-zero, and not co-planar.  They must
+also define a right-handed system such that (**A** x **B**) points in
+the direction of **C**.  Note that a left-handed system can be
+converted to a right-handed system by simply swapping the order of any
+pair of the **A**, **B**, **C** vectors.
 
 To create a general triclinic boxes, the region is specified as NULL
 and the next 6 parameters (alo,ahi,blo,bhi,clo,chi) define the three
 edge vectors **A**, **B**, **C** using additional information
-previousl set by the :doc:`lattice <lattice>` command.
+previously defind by the :doc:`lattice <lattice>` command.
 
-The lattice must be of style *custom* with a default orientation (no
-use of the *orient* keyword to change the default values).  The *a1,
-*a2*, *a3* settings of the :doc:`lattice <lattice>` command define the
-edge vectors of a unit cell of the lattice.  The three edge vectors of
-the general triclinic box are defined as
+The lattice must be of style *custom* and use its *triclinic/general*
+option.  This insures the lattice satisfies the restrictions listed
+above.  The *a1, *a2*, *a3* settings of the :doc:`lattice <lattice>`
+command define the edge vectors of a unit cell of the general
+triclinic lattice.  This command uses them to define the three edge
+vectors and origin of the general triclinic box as:
 
 * **A** = (ahi-alo) * *a1*
 * **B** = (bhi-blo) * *a2*
 * **C** = (chi-clo) * *a3*
+* origin = (alo*a1 + blo*a2 + clo*a3)
 
-The origin of the general triclinic box is at (alo*a1 + blo*a2 +
-clo*a3) with an additional offset due to the *origin* setting of the
-lattice command (zero vector by default).
-
-For 2d simulations, **C** = (0,0,1) is required, and the z-component
-of the simulation box origin must be -0.5.  The easy way to do this is
-to specify clo = -0.5 and chi = 0.5 with the :doc:`lattice <lattice>`
-command default of a3 = (0,0,1).
+For 2d general triclinic boxes, **C** = (0,0,1) is required, and the
+z-component of the simulation box origin must be -0.5.  The easy way
+to do this is to specify clo = -0.5 and chi = 0.5 and use the
+:doc:`lattice <lattice>` command default for a3 = (0,0,1).
 
 .. note::
 
diff --git a/doc/src/lattice.rst b/doc/src/lattice.rst
index 3306c58e8c..235b8b30da 100644
--- a/doc/src/lattice.rst
+++ b/doc/src/lattice.rst
@@ -19,7 +19,7 @@ Syntax
        scale = lattice constant in distance units (for all other units)
 
 * zero or more keyword/value pairs may be appended
-* keyword = *origin* or *orient* or *spacing* or *a1* or *a2* or *a3* or *basis*
+* keyword = *origin* or *orient* or *spacing* or *a1* or *a2* or *a3* or *basis* or *triclinic/general*
 
   .. parsed-literal::
 
@@ -34,6 +34,7 @@ Syntax
          x,y,z = primitive vector components that define unit cell
        *basis* values = x y z
          x,y,z = fractional coords of a basis atom (0 <= x,y,z < 1)
+       *triclinic/general* values = no values, assume lattice tiles
 
 Examples
 """"""""
@@ -44,7 +45,7 @@ Examples
    lattice hex 0.85
    lattice sq 0.8 origin 0.0 0.5 0.0 orient x 1 1 0 orient y -1 1 0
    lattice custom 3.52 a1 1.0 0.0 0.0 a2 0.5 1.0 0.0 a3 0.0 0.0 0.5 &
-                       basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
+                       basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 triclinic/general
    lattice none 2.0
 
 Description
@@ -196,6 +197,57 @@ the Z direction.
 
 ----------
 
+The *triclinic/general* option specifies that the defined lattice is
+for use with a general triclinic simulation box, as opposed to an
+orthogonal or restricted triclinic box.  The :doc:`Howto triclinic
+<Howto_triclnic>` doc page explains all 3 kinds of simluation boxes
+LAMMPS supports.
+
+If this option is specified, a *custom* lattice style must be used.
+The *a1*, *a2*, *a3* vectors should define the edge vectors of a
+single unit cell of the lattice with one or more basis atoms.  They
+edge vectors can be arbitrary so long as they are non-zero, distinct,
+and not co-planar.  In addition, they must define a right-handed
+system, such that (*a1* cross *a2*) points in the direction of *a3*.
+Note that a left-handed system can be converted to a right-handed
+system by simply swapping the order of any pair of the *a1*, *a2*,
+*a3* vectors.
+
+If this option is used, the *origin* and *orient* settings must have
+their default values.
+
+The :doc:`create_box <create_box>` command can be used to create a
+general triclinic box that replicates the *a1*, *a2*, *a3* unit cell
+vectors in each direction to create the 3 arbitrary edge vectors of
+the overall simulation box.  It requires a lattice with the
+*triclinic/general* option.
+
+Likewise, the :doc:`create_atoms <create_atoms>` command can be used
+to add atoms (or molecules) to a general triclinic box which lie on
+the lattice points defined by *a1*, *a2*, *a3* and the unit cell basis
+atoms.  To do this, it also requires a lattice with the
+*triclinic/general* option.
+
+.. note::
+
+   LAMMPS allows specification of general triclinic lattices and
+   simulation boxes as a convenience for users who may be converting
+   data from solid-state crystallograhic representations or from DFT
+   codes for input to LAMMPS.  However, as explained on the
+   :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
+   LAMMPS only uses restricted triclinic simulation boxes.  This means
+   the box and per-atom information (e.g. coordinates, velocities)
+   defined by the :doc:`create_box <create_box>` and
+   :doc:`create_atoms <create_atoms>` commands are converted from
+   general to restricted triclinic form when the two commands are
+   invoked.  It also means that any other commands which use lattice
+   spacings from this command (e.g. the region command), will be
+   operating on a restricted triclinic simulation box, even if the
+   *triclinic/general* option was used to define the lattice.  See the
+   next section for details.
+
+----------
+
 Several LAMMPS commands have the option to use distance units that are
 inferred from "lattice spacings" in the x,y,z box directions.
 E.g. the :doc:`region <region>` command can create a block of size
@@ -219,6 +271,18 @@ coordinates of the 8 corner points of the modified unit cell (4 in
 2d).  Similarly, the Y and Z lattice spacings are defined as the
 difference in the min/max of the y and z coordinates.
 
+.. note::
+
+   If the *triclinic/general* option is specified, the unit cell
+   defined by *a1*, *a2*, *a3* edge vectors is first converted to a
+   restricted triclinic orientation, which is a rotation operation.
+   The min/max extent of the 8 corner points is then determined, as
+   described in the preceeding paragraph, to set the lattice
+   spacings. As explained for the *triclinic/general* option above,
+   this is because any use of the lattice spacings by other commands
+   will be for a restricted triclinic simulation box, not a general
+   triclinic box.
+
 Note that if the unit cell is orthogonal with axis-aligned edges (no
 rotation via the *orient* keyword), then the lattice spacings in each
 dimension are simply the scale factor (described above) multiplied by
diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp
index f5544c08ee..21a9cc880a 100644
--- a/src/atom_vec_line.cpp
+++ b/src/atom_vec_line.cpp
@@ -374,7 +374,7 @@ void AtomVecLine::data_atom_bonus(int m, const std::vector<std::string> &values)
   domain->remap_near(coords,x[m]);
   x1 = coords[0]; y1 = coords[1];
   coords[0] = x2; coords[1] = y2; coords[2] = 0.0;
-  domain->remap_near(c2,x[m]);
+  domain->remap_near(coords,x[m]);
   x2 = coords[0]; y2 = coords[1];
 
   // calculate length and theta
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index ef19085ce5..a24fba4612 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -154,9 +154,10 @@ void CreateAtoms::command(int narg, char **arg)
   overlapflag = 0;
   maxtry = DEFAULT_MAXTRY;
   radscale = 1.0;
-  radthresh = domain->lattice->xlattice;
   mesh_style = BISECTION;
-  mesh_density = 1.0;
+  radthresh = domain->lattice->xlattice;    // NOTE to Axel - I think this should be 1.0 by default
+  mesh_density = 1.0;                       //   similar to how this setting is 1.0
+                                            // see rescaling of both below if units = lattice
   nbasis = domain->lattice->nbasis;
   basistype = new int[nbasis];
   for (int i = 0; i < nbasis; i++) basistype[i] = ntype;
@@ -354,19 +355,27 @@ void CreateAtoms::command(int narg, char **arg)
     }
   }
 
-  // demand non-none lattice be defined for BOX and REGION
-  // else setup scaling for SINGLE and RANDOM
-  // could use domain->lattice->lattice2box() to do conversion of
-  //   lattice to box, but not consistent with other uses of units=lattice
-  // triclinic remapping occurs in add_single()
-
+  // require non-none lattice be defined for BOX or REGION styles
+  
   if ((style == BOX) || (style == REGION)) {
     if (nbasis == 0) error->all(FLERR, "Cannot create atoms with undefined lattice");
-  } else if (scaleflag == 1) {
+
+  // apply scaling factor for styles that use distance-dependent factors
+
+  if (scaleflag) {
+    if (style == SINGLE) {
     xone[0] *= domain->lattice->xlattice;
     xone[1] *= domain->lattice->ylattice;
     xone[2] *= domain->lattice->zlattice;
-    overlap *= domain->lattice->xlattice;
+    } else if (style == RANDOM) {
+      if (overlapflag) overlap *= domain->lattice->xlattice;
+    } else if (style == MESH) {     // NOTE to Axel - here is the rescaling of both params
+      if (mesh_style == BISECT) {   //   by lattice spacings if units = lattice, similar to xone,overlap
+        radthresh *= domain->lattice->xlattice;
+      } else if (mesh_style = QUASIRANDOM) {
+        mesh_density /= (domain->lattice->xlattice * domain->lattice->xlattice);
+      }
+    }
   }
 
   // set bounds for my proc in sublo[3] & subhi[3]
@@ -710,7 +719,7 @@ void CreateAtoms::add_single()
 
 void CreateAtoms::add_random()
 {
-  double xlo, ylo, zlo, xhi, yhi, zhi, zmid;
+  double xlo, ylo, zlo, xhi, yhi, zhi;
   double delx, dely, delz, distsq, odistsq;
   double lamda[3], *coord;
   double *boxlo, *boxhi;
@@ -729,7 +738,6 @@ void CreateAtoms::add_random()
   for (int ii = 0; ii < 30; ii++) random->uniform();
 
   // bounding box for atom creation
-  // in real units, even if triclinic
   // only limit bbox by region if its bboxflag is set (interior region)
 
   if (triclinic == 0) {
@@ -739,7 +747,6 @@ void CreateAtoms::add_random()
     yhi = domain->boxhi[1];
     zlo = domain->boxlo[2];
     zhi = domain->boxhi[2];
-    zmid = zlo + 0.5 * (zhi - zlo);
   } else {
     xlo = domain->boxlo_bound[0];
     xhi = domain->boxhi_bound[0];
@@ -747,7 +754,6 @@ void CreateAtoms::add_random()
     yhi = domain->boxhi_bound[1];
     zlo = domain->boxlo_bound[2];
     zhi = domain->boxhi_bound[2];
-    zmid = zlo + 0.5 * (zhi - zlo);
     boxlo = domain->boxlo_lamda;
     boxhi = domain->boxhi_lamda;
   }
@@ -783,7 +789,7 @@ void CreateAtoms::add_random()
       xone[0] = xlo + random->uniform() * (xhi - xlo);
       xone[1] = ylo + random->uniform() * (yhi - ylo);
       xone[2] = zlo + random->uniform() * (zhi - zlo);
-      if (domain->dimension == 2) xone[2] = zmid;
+      if (domain->dimension == 2) xone[2] = 0.0;
 
       if (region && (region->match(xone[0], xone[1], xone[2]) == 0)) continue;
       if (varflag && vartest(xone) == 0) continue;
@@ -1168,16 +1174,12 @@ void CreateAtoms::add_mesh(const char *filename)
 void CreateAtoms::add_lattice()
 {
   // add atoms on general triclinic lattice if Domain has setting for it
-  // verify lattice is valid for general triclinic
-
-  int triclinic_general = domain->triclinic_general;
+  // verify lattice was defined with triclinic/general option
   
-  if (triclinic_general) {
-    if (!domain->lattice->is_custom())
-      error->all(FLERR,"Create_atoms for general triclinic requires custom lattice");
-    if (domain->lattice->is_oriented())
-      error->all(FLERR,"Create_atoms for general triclinic requires lattice with default orientation");
-  }
+  if (!domain->triclinic_general && domain->lattice->is_general_triclinic())
+    error->all(FLERR,"Create_atoms for non general triclinic box cannot use triclinic/general lattice");
+  if (domain->triclinic_general && !domain->lattice->is_general_triclinic())
+    error->all(FLERR,"Create_atoms for general triclinic box requires triclnic/general lattice");
 
   // convert 8 corners of my subdomain from box coords to lattice coords
   // for orthogonal, use corner pts of my subbox
@@ -1224,7 +1226,7 @@ void CreateAtoms::add_lattice()
   // compute new bounding box (xyz min/max) in lattice coords
   // for orthogonal or restricted triclinic, use 8 corner points of bbox lo/hi
   
-  if (!triclinic_general) {
+  if (!domain->triclinic_general) {
     domain->lattice->bbox(1, bboxlo[0], bboxlo[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax);
     domain->lattice->bbox(1, bboxhi[0], bboxlo[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax);
     domain->lattice->bbox(1, bboxlo[0], bboxhi[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax);
@@ -1238,7 +1240,7 @@ void CreateAtoms::add_lattice()
   // new set of 8 points is no longer an orthogonal bounding box
   // instead invoke lattice->bbox() on each of 8 points
 
-  } else if (triclinic_general) {
+  } else if (domain->triclinic_general) {
     double point[3];
 
     point[0] = bboxlo[0]; point[1] = bboxlo[1]; point[2] = bboxlo[2];
diff --git a/src/create_box.cpp b/src/create_box.cpp
index 4df23d286f..e4ebe4c0cb 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -106,10 +106,8 @@ void CreateBox::command(int narg, char **arg)
   //   ABC edge vectors + origin to restricted triclinic
 
   } else if (triclinic_general) {
-    if (!domain->lattice->is_custom())
-      error->all(FLERR,"Create_box with no region requires custom lattice");
-    if (domain->lattice->is_oriented())
-      error->all(FLERR,"Create_box with no region requires lattice with default orientation");
+    if (!domain->lattice->is_general_triclinic())
+      error->all(FLERR,"Create_box for general triclinic requires triclnic/general lattice");
     
     if (iarg + 6 > narg) utils::missing_cmd_args(FLERR, "create_box general triclinic", error);
 
@@ -154,11 +152,11 @@ void CreateBox::command(int narg, char **arg)
 
     if (domain->dimension == 2) {
       if (cvec[0] != 0.0 || cvec[1] != 0.0 || cvec[2] != 1.0 || origin[2] != -0.5)
-        error->all(FLERR,"Create_box C vector and/or origin is invalid "
+        error->all(FLERR,"Create_box C edge vector and/or origin is invalid "
                    "for 2d simulation with general triclinic box");
     }
 
-    // define general triclinic box within Domain
+    // define general triclinic box within Domain class
     
     domain->define_general_triclinic(avec,bvec,cvec,origin);
   }
@@ -247,7 +245,7 @@ void CreateBox::command(int narg, char **arg)
       error->all(FLERR, "Unknown create_box keyword: {}", arg[iarg]);
   }
 
-  // problem setup using info from header
+  // setup the simulation box and initial system
   // deallocate/grow ensures any extra settings are used for topology arrays
   // necessary in case no create_atoms is performed
 
diff --git a/src/domain.cpp b/src/domain.cpp
index e9a18b897e..3e49255b57 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -571,88 +571,24 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
   cvec[1] = cvec_caller[1];
   cvec[2] = cvec_caller[2];
 
-  boxlo[0] = origin_caller[0];
-  boxlo[1] = origin_caller[1];
-  boxlo[2] = origin_caller[2];
-
   // error check on cvec for 2d systems
 
   if (dimension == 2 && (cvec[0] != 0.0 || cvec[1] != 0.0))
     error->all(FLERR,"General triclinic box edge vector C invalid for 2d system");
 
-  // error checks for 3d systems
-  // A,B,C cannot be co-planar
-  // A x B must point in C direction (right-handed)
-
-  double abcross[3];
-  MathExtra::cross3(avec,bvec,abcross);
-  double dot = MathExtra::dot3(abcross,cvec);
-  if (dot == 0.0)
-    error->all(FLERR,"General triclinic box edge vectors are co-planar");
-  if (dot < 0.0)
-    error->all(FLERR,"General triclinic box edge vectors must be right-handed");
-  
-  // quat1 = convert A into A' along +x-axis
-  // rot1 = unit vector to rotate A around
-  // theta1 = angle of rotation calculated from
-  //   A dot xunit = Ax = |A| cos(theta1)
-
-  double rot1[3],quat1[4];
-  double xaxis[3] = {1.0, 0.0, 0.0};
-
-  double avec_len = MathExtra::len3(avec);
-  MathExtra::cross3(avec,xaxis,rot1);
-  MathExtra::norm3(rot1);
-  double theta1 = acos(avec[0]/avec_len);
-  MathExtra::axisangle_to_quat(rot1,theta1,quat1);
-  
-  // rotmat1 = rotation matrix associated with quat1
-
-  double rotmat1[3][3];
-  MathExtra::quat_to_mat(quat1,rotmat1);
-
-  // B1 = rotation of B by quat1 rotation matrix
-
-  double bvec1[3];
-  MathExtra::matvec(rotmat1,bvec,bvec1);
-
-  // quat2 = rotation to convert B1 into B' in xy plane
-  // Byz1 = projection of B1 into yz plane
-  // +xaxis = unit vector to rotate B1 around
-  // theta2 = angle of rotation calculated from
-  //   Byz1 dot yunit = B1y = |Byz1| cos(theta2)
-  // theta2 via acos() is positive (0 to PI)
-  //   positive is valid if B1z < 0.0 else flip sign of theta2
-  
-  double byzvec1[3],quat2[4];
-  MathExtra::copy3(bvec1,byzvec1);
-  byzvec1[0] = 0.0;
-  double byzvec1_len = MathExtra::len3(byzvec1);
-  double theta2 = acos(bvec1[1]/byzvec1_len);
-  if (bvec1[2] > 0.0) theta2 = -theta2;
-  MathExtra::axisangle_to_quat(xaxis,theta2,quat2);
-
-  // quat_single = rotation via single quat = quat2 * quat1
-  // quat_r2g = rotation from restricted to general
-  // rotate_g2r = general to restricted rotation matrix
-  //   include flip of C vector if needed to obey right-hand rule
-  // rotate_r2g = restricted to general rotation matrix
-  //   simply a transpose of rotate_g2r since orthonormal
-
-  double quat_single[4];
-  MathExtra::quatquat(quat2,quat1,quat_single);
-  MathExtra::quat_to_mat(quat_single,rotate_g2r);
-  MathExtra::transpose3(rotate_g2r,rotate_r2g);
-
-  // rotate general ABC to restricted triclinic A'B'C'
+  // rotate_g2r = rotation matrix from general to restricted triclnic
+  // rotate_r2g = rotation matrix from restricted to general triclnic
 
   double aprime[3],bprime[3],cprime[3];
-  MathExtra::matvec(rotate_g2r,avec,aprime);
-  MathExtra::matvec(rotate_g2r,bvec,bprime);
-  MathExtra::matvec(rotate_g2r,cvec,cprime);
+  general_to_restricted_rotation(avec,bvec,cvec,rotate_g2r,aprime,bprime,cprime);
+  MathExtra::transpose3(rotate_g2r,rotate_r2g);
 
   // set restricted triclinic boxlo, boxhi, and tilt factors
 
+  boxlo[0] = origin_caller[0];
+  boxlo[1] = origin_caller[1];
+  boxlo[2] = origin_caller[2];
+
   boxhi[0] = boxlo[0] + aprime[0];
   boxhi[1] = boxlo[1] + bprime[1];
   boxhi[2] = boxlo[2] + cprime[2];
@@ -663,6 +599,7 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
   
   // debug
 
+  /*
   printf("Theta1: %g\n",theta1);
   printf("Rotvec1: %g %g %g\n",rot1[0],rot1[1],rot1[2]);
   printf("Theta2: %g\n",theta2);
@@ -680,6 +617,85 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
   printf("Length A: %g %g\n",MathExtra::len3(avec),MathExtra::len3(aprime));
   printf("Length B: %g %g\n",MathExtra::len3(bvec),MathExtra::len3(bprime));
   printf("Length C: %g %g\n",MathExtra::len3(cvec),MathExtra::len3(cprime));
+  */
+}
+
+/* ----------------------------------------------------------------------
+   compute rotation matrix to transform from general to restricted triclinic
+   ABC = 3 general triclinic edge vectors
+   rotmat = rotation matrix
+   A`B`C` = 3 restricited triclinic edge vectors
+------------------------------------------------------------------------- */
+
+void Domain::general_to_restricted_rotation(double *a, double *b, double *c,
+                                            double rotmat[3][3],
+                                            double *aprime, double *bprime, double *cprime)
+{
+  // error checks
+  // A,B,C cannot be co-planar
+  // A x B must point in C direction (right-handed)
+
+  double abcross[3];
+  MathExtra::cross3(a,b,abcross);
+  double dot = MathExtra::dot3(abcross,c);
+  if (dot == 0.0)
+    error->all(FLERR,"General triclinic edge vectors are co-planar");
+  if (dot < 0.0)
+    error->all(FLERR,"General triclinic edge vectors must be right-handed");
+
+  // quat1 = convert A into A' along +x-axis
+  // rot1 = unit vector to rotate A around
+  // theta1 = angle of rotation calculated from
+  //   A dot xunit = Ax = |A| cos(theta1)
+
+  double rot1[3],quat1[4];
+  double xaxis[3] = {1.0, 0.0, 0.0};
+
+  double alen = MathExtra::len3(a);
+  MathExtra::cross3(a,xaxis,rot1);
+  MathExtra::norm3(rot1);
+  double theta1 = acos(a[0]/alen);
+  MathExtra::axisangle_to_quat(rot1,theta1,quat1);
+  
+  // rotmat1 = rotation matrix associated with quat1
+
+  double rotmat1[3][3];
+  MathExtra::quat_to_mat(quat1,rotmat1);
+
+  // B1 = rotation of B by quat1 rotation matrix
+
+  double b1[3];
+  MathExtra::matvec(rotmat1,b,b1);
+
+  // quat2 = rotation to convert B1 into B' in xy plane
+  // Byz1 = projection of B1 into yz plane
+  // +xaxis = unit vector to rotate B1 around
+  // theta2 = angle of rotation calculated from
+  //   Byz1 dot yunit = B1y = |Byz1| cos(theta2)
+  // theta2 via acos() is positive (0 to PI)
+  //   positive is valid if B1z < 0.0 else flip sign of theta2
+  
+  double byzvec1[3],quat2[4];
+  MathExtra::copy3(b1,byzvec1);
+  byzvec1[0] = 0.0;
+  double byzvec1_len = MathExtra::len3(byzvec1);
+  double theta2 = acos(b1[1]/byzvec1_len);
+  if (b1[2] > 0.0) theta2 = -theta2;
+  MathExtra::axisangle_to_quat(xaxis,theta2,quat2);
+
+  // quat_single = rotation via single quat = quat2 * quat1
+  // quat_r2g = rotation from restricted to general
+  // rotmat = general to restricted rotation matrix
+
+  double quat_single[4];
+  MathExtra::quatquat(quat2,quat1,quat_single);
+  MathExtra::quat_to_mat(quat_single,rotmat);
+
+  // rotate general ABC to restricted triclinic A'B'C'
+
+  MathExtra::matvec(rotate_g2r,a,aprime);
+  MathExtra::matvec(rotate_g2r,b,bprime);
+  MathExtra::matvec(rotate_g2r,c,cprime);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/domain.h b/src/domain.h
index 41994e2140..c54c08df3d 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -142,6 +142,9 @@ class Domain : protected Pointers {
   int ownatom(int, double *, imageint *, int);
 
   void define_general_triclinic(double *, double *, double *, double *);
+  void general_to_restricted_rotation(double *, double *, double *,
+                                      double [3][3],
+                                      double *, double *, double *);
   void general_to_restricted_coords(double *); 
   void restricted_to_general_coords(double *);
   void restricted_to_general_coords(double *, double *);
diff --git a/src/lattice.cpp b/src/lattice.cpp
index 815700003d..d29a378589 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -138,6 +138,8 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   // process optional args
 
+  int triclinic_general = 0;
+  
   int iarg = 2;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"origin") == 0) {
@@ -222,6 +224,11 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
         error->all(FLERR, "Invalid lattice basis argument: {}", z);
       add_basis(x,y,z);
       iarg += 4;
+
+    } else if (strcmp(arg[iarg],"triclinic/general") == 0) {
+      triclinic_general = 1;
+      iarg++;
+      
     } else error->all(FLERR,"Unknown lattice keyword: {}", arg[iarg]);
   }
 
@@ -256,6 +263,26 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       error->all(FLERR,"Lattice spacings are invalid");
   }
 
+  // requirements for a general triclinic lattice
+  // right-handed requirement is checked by domain->general_to_restricted_rotation()
+  // a123 prime are used to compute lattice spacings
+  
+  if (triclinic_general) {
+    if (style != CUSTOM)
+      error->all(FLERR,"Lattice triclnic/general must be style = CUSTOM");
+    if (origin[0] != 0.0 || origin[1] != 0.0 || origin[2] != 0.0)
+      error->all(FLERR,"Lattice triclnic/general must have default origin");
+    int oriented = 0;
+    if (orientx[0] != 1 || orientx[1] != 0 || orientx[2] != 0) oriented = 1;
+    if (orienty[0] != 0 || orienty[1] != 1 || orienty[2] != 0) oriented = 1;
+    if (orientz[0] != 0 || orientz[1] != 0 || orientz[2] != 1) oriented = 1;
+    if (oriented)
+      error->all(FLERR,"Lattice triclnic/general must have default orientation");
+
+    double rotmat[3][3];
+    domain->general_to_restricted_rotation(a1,a2,a3,rotmat,a1_prime,a2_prime,a3_prime);
+  }
+  
   // reset scale for LJ units (input scale is rho*)
   // scale = (Nbasis/(Vprimitive * rho*)) ^ (1/dim)
   // use fabs() in case a1,a2,a3 are not right-handed for general triclinic
@@ -267,18 +294,11 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     scale = pow(nbasis/volume/scale,1.0/dimension);
   }
 
-  // set orientflag
-  // for general triclinic, create_box and create_atoms require orientflag = 0
-
-  oriented = 0;
-  if (orientx[0] != 1 || orientx[1] != 0 || orientx[2] != 0) oriented = 1;
-  if (orienty[0] != 0 || orienty[1] != 1 || orienty[2] != 0) oriented = 1;
-  if (orientz[0] != 0 || orientz[1] != 0 || orientz[2] != 1) oriented = 1;
-  
   // initialize lattice <-> box transformation matrices
 
-  setup_transform();
+  setup_transform(a1,a2,a3);
 
+  // automatic calculation of lattice spacings
   // convert 8 corners of primitive unit cell from lattice coords to box coords
   // min to max = bounding box around the pts in box space
   // xlattice,ylattice,zlattice = extent of bbox in box space
@@ -291,6 +311,14 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     xmax = ymax = zmax = -BIG;
     xlattice = ylattice = zlattice = 0.0;
 
+    // for general triclinic, bounding box is around unit cell
+    //   in restricted triclinic orientation, NOT general
+    // this enables lattice spacings to be used for other commands (e.g. region)
+    //   after create_box and create_atoms create the restricted triclnic system
+    // reset transform used by bbox() to be based on rotated a123 prime vectors
+
+    if (triclinic_general) setup_transform(a1_prime,a2_prime,a3_prime);
+    
     bbox(0,0.0,0.0,0.0,xmin,ymin,zmin,xmax,ymax,zmax);
     bbox(0,1.0,0.0,0.0,xmin,ymin,zmin,xmax,ymax,zmax);
     bbox(0,0.0,1.0,0.0,xmin,ymin,zmin,xmax,ymax,zmax);
@@ -300,10 +328,16 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     bbox(0,0.0,1.0,1.0,xmin,ymin,zmin,xmax,ymax,zmax);
     bbox(0,1.0,1.0,1.0,xmin,ymin,zmin,xmax,ymax,zmax);
 
+    // restore original general triclinic a123 transform
+
+    if (triclinic_general) setup_transform(a2,a2,a3);
+    
     xlattice = xmax - xmin;
     ylattice = ymax - ymin;
     zlattice = zmax - zmin;
 
+  // user-defined lattice spacings
+    
   } else {
     xlattice *= scale;
     ylattice *= scale;
@@ -325,24 +359,13 @@ Lattice::~Lattice()
 }
 
 /* ----------------------------------------------------------------------
-   return 1 if style = CUSTOM, else 0
-   queried by create_box and create_atoms for general triclinic
+   return 1 if lattice is for a general triclinic simulation box
+   queried by create_box and create_atoms
 ------------------------------------------------------------------------- */
 
-int Lattice::is_custom()
+int Lattice::is_general_triclinic()
 {
-  if (style == CUSTOM) return 1;
-  return 0;
-}
-
-/* ----------------------------------------------------------------------
-   return 1 any orient vectors are non-default, else 0
-   queried by create_box and create_atoms for general triclinic
-------------------------------------------------------------------------- */
-
-int Lattice::is_oriented()
-{
-  if (oriented) return 1;
+  if (triclinic_general) return 1;
   return 0;
 }
 
@@ -395,21 +418,21 @@ int Lattice::collinear()
    initialize lattice <-> box transformation matrices
 ------------------------------------------------------------------------- */
 
-void Lattice::setup_transform()
+void Lattice::setup_transform(double *a, double *b, double *c)
 {
   double length;
 
   // primitive = 3x3 matrix with primitive vectors as columns
 
-  primitive[0][0] = a1[0];
-  primitive[1][0] = a1[1];
-  primitive[2][0] = a1[2];
-  primitive[0][1] = a2[0];
-  primitive[1][1] = a2[1];
-  primitive[2][1] = a2[2];
-  primitive[0][2] = a3[0];
-  primitive[1][2] = a3[1];
-  primitive[2][2] = a3[2];
+  primitive[0][0] = a[0];
+  primitive[1][0] = a[1];
+  primitive[2][0] = a[2];
+  primitive[0][1] = b[0];
+  primitive[1][1] = b[1];
+  primitive[2][1] = b[2];
+  primitive[0][2] = c[0];
+  primitive[1][2] = c[1];
+  primitive[2][2] = c[2];
 
   // priminv = inverse of primitive
 
diff --git a/src/lattice.h b/src/lattice.h
index d91b5cc834..74f213bdb4 100644
--- a/src/lattice.h
+++ b/src/lattice.h
@@ -28,34 +28,37 @@ class Lattice : protected Pointers {
   int nbasis;                             // # of basis atoms in unit cell
   double **basis;                         // fractional coords of each basis atom
                                           // within unit cell (0 <= coord < 1)
-
+  
   Lattice(class LAMMPS *, int, char **);
   ~Lattice() override;
   void lattice2box(double &, double &, double &);
   void box2lattice(double &, double &, double &);
   void bbox(int, double, double, double,
             double &, double &, double &, double &, double &, double &);
-  int is_custom();
-  int is_oriented();
+  int is_general_triclinic();
   
  private:
+  int triclinic_general;     // 1 if general triclinic, else 0
+  int oriented;              // 1 if non-default orient xyz, else 0
   double scale;
-  double origin[3];    // lattice origin
-  int oriented;        // 1 if non-default orient xyz, else 0
-  int orientx[3];      // lattice orientation vecs
-  int orienty[3];      // orientx = what lattice dir lies
-  int orientz[3];      //           along x dim in box
-  
+  double origin[3];          // lattice origin
+  int orientx[3];            // lattice orientation vecs
+  int orienty[3];            // orientx = what lattice dir lies
+  int orientz[3];            //           along x dim in box
 
-  double primitive[3][3];    // lattice <-> box transform matrices
+  double primitive[3][3];    // lattice <-> box transformation matrices
   double priminv[3][3];
   double rotaterow[3][3];
   double rotatecol[3][3];
 
+  double a1_prime[3];   // a123 rotated to restricted triclinic orientation  
+  double a2_prime[3];
+  double a3_prime[3];
+  
   int orthogonal();
   int right_handed();
   int collinear();
-  void setup_transform();
+  void setup_transform(double *, double *, double *);
   void add_basis(double, double, double);
   double dot(double *, double *);
   void cross(double *, double *, double *);

From 92b02041cbf768a16ac7109189db3b3ec5094c12 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Sat, 18 Nov 2023 17:16:29 -0700
Subject: [PATCH 036/149] more edits on create_atoms doc page

---
 doc/src/create_atoms.rst | 106 ++++++++++++++++++---------------------
 doc/src/create_box.rst   |   4 +-
 doc/src/read_data.rst    |  15 +++---
 src/create_atoms.cpp     |   2 +-
 4 files changed, 59 insertions(+), 68 deletions(-)

diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst
index c9e8f3e840..2668146852 100644
--- a/doc/src/create_atoms.rst
+++ b/doc/src/create_atoms.rst
@@ -86,16 +86,22 @@ Description
 """""""""""
 
 This command creates atoms (or molecules) within the simulation box,
-either on a lattice, or at a single specified location, or randomly,
-or on a surface defined by a triangulated mesh.  It is an alternative
-to reading in atom coordinates explicitly via a :doc:`read_data
-<read_data>` or :doc:`read_restart <read_restart>` command.  A
-simulation box must already exist, which is typically created via the
-:doc:`create_box <create_box>` command.  Before using this command, a
-lattice must typically 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".
+either on a lattice, or at random points, or on a surface defined by a
+triangulated mesh.  Or it creates a single atom (or molecule) at a
+specified point.  It is an alternative to reading in atom coordinates
+explicitly via a :doc:`read_data <read_data>` or :doc:`read_restart
+<read_restart>` command.
+
+To use this command a simulation box must already exist, which is
+typically created via the :doc:`create_box <create_box>` command.
+Before using this command, a lattice must typically also be defined
+using the :doc:`lattice <lattice>` command, unless you specify the
+*single* or *mesh* style with units = box or the *random* style.  To
+create atoms on a lattice for general triclinic boxes, see the
+disucssion below.
+
+For the remainder of this doc 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*
@@ -126,46 +132,21 @@ periodic boundaries.  If this is desired, you should either use the
 *box* style, or tweak the region size to get precisely the particles
 you want.
 
+----------
 
-------------------
-
-WORK on this
-
-
-If a general triclinic simulation box is defined ...
-
-
-
-As noted above, general triclinic boxes in LAMMPS allow for arbitrary
-edge vectors **A**, **B**, **C**.  The only restrictions are that the
-three vectors be distinct, non-zero, and not co-planar.  They must
-also define a right-handed system such that (**A** x **B**) points in
-the direction of **C**.  Note that a left-handed system can be
-converted to a right-handed system by simply swapping the order of any
-pair of the **A**, **B**, **C** vectors.
-
-To create a general triclinic boxes, the region is specified as NULL
-and the next 6 parameters (alo,ahi,blo,bhi,clo,chi) define the three
-edge vectors **A**, **B**, **C** using additional information
-previously defind by the :doc:`lattice <lattice>` command.
-
-The lattice must be of style *custom* and use its *triclinic/general*
-option.  This insures the lattice satisfies the restrictions listed
-above.  The *a1, *a2*, *a3* settings of the :doc:`lattice <lattice>`
+If the simulation box is formulated as a general triclinic box defined
+by arbitary edge vectors **A**, **B**, **C**, then the *box* and
+*region* styles will create atoms on a lattice commensurate with those
+edge vectors.  See the :doc:`Howto_triclinic <Howto_triclinic>` doc
+page for a detailed explanation of orthogonal, restricted triclinic,
+and general triclinic simulation boxes.  As with the :doc:`create_box
+<create_box>` command, the :doc:`lattice <lattice>` command used by
+this command must be of style *custom* and use its *triclinic/general*
+option.  The *a1, *a2*, *a3* settings of the :doc:`lattice <lattice>`
 command define the edge vectors of a unit cell of the general
-triclinic lattice.  This command uses them to define the three edge
-vectors and origin of the general triclinic box as:
-
-
-explain region is applied after conversion to restricted triclinic atom coords
-
-explain general tri for box and region styles
-must use lattice triclinic/general
-paragraph about DFT motivation
-doc that single, random, mesh operate on restricted triclinic box
-
-------------------
-
+triclinic lattice. The :doc:`create_box <create_box>` command creates
+a simulation box which replicates that unit cell along each of the
+**A**, **B**, **C** edge vectors.
 
 .. note::
 
@@ -175,19 +156,28 @@ doc that single, random, mesh operate on restricted triclinic box
    input to LAMMPS.  However, as explained on the
    :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
    LAMMPS only uses restricted triclinic simulation boxes.  This means
-   the box defined by this command and per-atom information
-   (e.g. coordinates, velocities) defined by the :doc:`create_atoms
-   <create_atoms>` command are converted from general to restricted
-   triclinic form when the two commands are invoked.  The
-   <Howto_triclinic>` doc page also discusses other LAMMPS commands
-   which can input/output general triclinic representations of the
-   simulation box and per-atom data.
-
-
-
+   the box created by the :doc:`create_box <create_box>` command and
+   the atoms with their per-atom information (e.g. coordinates,
+   velocities) created by this command are converted (rotated) from
+   general to restricted triclinic form when the two commands are
+   invoked.  The <Howto_triclinic>` doc page also discusses other
+   LAMMPS commands which can input/output general triclinic
+   representations of the simulation box and per-atom data.
 
+The *box* style will fill the entire general triclinic box with
+particles on the lattice, as explained above.  The *region* style also
+operates as explained above, but the check for particles inside the
+region is performed *after* the particle coordinates have been
+converted to the restricted triclinic box.  This means the region must
+also be defined with respect to the restricted triclinic box, not the
+general triclinic box.
 
+If the simulation box is general triclinic, the *single*, *random*,
+and *mesh* styles described next operate on the box after it has been
+converted to restricted triclinic.  So all the settings for those
+styles should be made in that context.
 
+----------
 
 For the *single* style, a single particle is added to the system at
 the specified coordinates.  This can be useful for debugging purposes
diff --git a/doc/src/create_box.rst b/doc/src/create_box.rst
index 11b2878fe4..79aa839d11 100644
--- a/doc/src/create_box.rst
+++ b/doc/src/create_box.rst
@@ -204,8 +204,8 @@ to do this is to specify clo = -0.5 and chi = 0.5 and use the
    LAMMPS only uses restricted triclinic simulation boxes.  This means
    the box defined by this command and per-atom information
    (e.g. coordinates, velocities) defined by the :doc:`create_atoms
-   <create_atoms>` command are converted from general to restricted
-   triclinic form when the two commands are invoked.  The
+   <create_atoms>` command are converted (rotated) from general to
+   restricted triclinic form when the two commands are invoked.  The
    <Howto_triclinic>` doc page also discusses other LAMMPS commands
    which can input/output general triclinic representations of the
    simulation box and per-atom data.
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index 56c92355a8..897f6878b0 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -476,13 +476,14 @@ For 2d simulations, *cvec* = (0,0,1) is required, and the 3rd value of
    :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
    LAMMPS only uses restricted triclinic simulation boxes.  This means
    the box and per-atom information (e.g. coordinates, velocities) in
-   the data file are converted from general to restricted triclinic
-   form when the file is read.  Other sections of the data file must
-   also list their per-atom data appropriately if vector quantities
-   are specified. This requirement is explained below for the relevant
-   sections.  The :doc:`Howto_triclinic <Howto_triclinic>` doc page
-   also discusses other LAMMPS commands which can input/output general
-   triclinic representations of the simulation box and per-atom data.
+   the data file are converted (rotated) from general to restricted
+   triclinic form when the file is read.  Other sections of the data
+   file must also list their per-atom data appropriately if vector
+   quantities are specified. This requirement is explained below for
+   the relevant sections.  The :doc:`Howto_triclinic
+   <Howto_triclinic>` doc page also discusses other LAMMPS commands
+   which can input/output general triclinic representations of the
+   simulation box and per-atom data.
 
 The following explanations apply to all 3 kinds of simulation boxes:
 orthogonal, restricted triclinic, and general triclinic.
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index a24fba4612..d510014191 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -1179,7 +1179,7 @@ void CreateAtoms::add_lattice()
   if (!domain->triclinic_general && domain->lattice->is_general_triclinic())
     error->all(FLERR,"Create_atoms for non general triclinic box cannot use triclinic/general lattice");
   if (domain->triclinic_general && !domain->lattice->is_general_triclinic())
-    error->all(FLERR,"Create_atoms for general triclinic box requires triclnic/general lattice");
+    error->all(FLERR,"Create_atoms for general triclinic box requires triclinic/general lattice");
 
   // convert 8 corners of my subdomain from box coords to lattice coords
   // for orthogonal, use corner pts of my subbox

From dfafdff2093fa347c44ff23fea381b620e670df8 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Mon, 20 Nov 2023 12:06:58 -0700
Subject: [PATCH 037/149] finalized dump command support for general triclinic

---
 doc/src/create_atoms.rst | 141 ++++++++++++++++++++-------------------
 doc/src/dump.rst         | 108 +++++++++++++++++++++++++++---
 doc/src/dump_modify.rst  |  45 +++++++++++--
 src/create_atoms.cpp     |   9 ++-
 src/dump_atom.cpp        |  20 +++---
 src/dump_atom.h          |   2 +-
 src/dump_custom.cpp      |  34 ++++++----
 src/dump_custom.h        |   3 +-
 src/lattice.cpp          |  61 ++++++++---------
 src/lattice.h            |   3 +-
 tools/binary2txt.cpp     |  46 ++++++++++---
 11 files changed, 319 insertions(+), 153 deletions(-)

diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst
index 2668146852..71303a7d4f 100644
--- a/doc/src/create_atoms.rst
+++ b/doc/src/create_atoms.rst
@@ -112,6 +112,21 @@ added to 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).
 
+.. note::
+
+   You cannot use this command to create atoms that are outside the
+   simulation box; they will just be ignored by LAMMPS.  This is true
+   even if you are using shrink-wrapped box boundaries, as specified
+   by the :doc:`boundary <boundary>` command.  However, you can first
+   use the :doc:`change_box <change_box>` command to temporarily
+   expand the box, then add atoms via create_atoms, then finally use
+   change_box command again if needed to re-shrink-wrap the new atoms.
+   See the :doc:`change_box <change_box>` doc page for an example of
+   how to do this, using the create_atoms *single* style to insert a
+   new atom outside the current simulation box.
+
+----------
+
 For the *box* style, the create_atoms command fills the entire
 simulation box with particles on the lattice.  If your simulation box
 is periodic, you should ensure its size is a multiple of the lattice
@@ -182,7 +197,64 @@ styles should be made in that context.
 For the *single* style, a single particle is added to the system at
 the specified coordinates.  This can be useful for debugging purposes
 or to create a tiny system with a handful of particles at specified
-positions.
+positions.  For a 2d simulation the specified z coordinate must be
+0.0.
+
+.. versionchanged:: 2Jun2022
+
+The *porosity* style has been renamed to *random* with added functionality.
+
+For the *random* style, *N* particles are added to the system at
+randomly generated coordinates, which can be useful for generating an
+amorphous system.  For 2d simulations, the z coordinates of all added
+atoms will be 0.0.
+
+The particles are created one by one using the specified random number
+*seed*, resulting in the same set of particle coordinates, independent
+of how many processors are being used in the simulation.  Unless the
+*overlap* keyword is specified, particles created by the *random*
+style will typically be highly overlapped.  Various additional
+criteria can be used to accept or reject a random particle insertion;
+see the keyword discussion below.  Multiple attempts per particle are
+made (see the *maxtry* keyword) until the insertion is either
+successful or fails.  If this command fails to add 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 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
+or outside its geometric boundary.
+
+Note that the create_atoms command adds particles to those that
+already exist.  This means it can be used to add particles to a system
+previously read in from a data or restart file.  Or the create_atoms
+command can be used multiple times, to add multiple sets of particles
+to the simulation.  For example, grain boundaries can be created, by
+interleaving the create_atoms command with :doc:`lattice <lattice>`
+commands specifying different orientations.
+
+When this command is used, care should be taken to ensure the
+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:
+
+* Use the :doc:`delete_atoms overlap <delete_atoms>` command after
+  create_atoms.  For example, this strategy can be used to overlay and
+  surround a large protein molecule with a volume of water molecules,
+  then delete water molecules that overlap with the protein atoms.
+
+* For the *random* style, use the optional *overlap* keyword to avoid
+  overlaps when each new particle is created.
+
+* Before running dynamics on an overlapped system, perform an
+  :doc:`energy minimization <minimize>`.  Or run initial dynamics with
+  :doc:`pair_style soft <pair_soft>` or with :doc:`fix nve/limit
+  <fix_nve_limit>` to un-overlap the particles, before running normal
+  dynamics.
 
 .. figure:: img/marble_race.jpg
             :figwidth: 33%
@@ -242,73 +314,6 @@ to the area of that triangle.
    beneficial to exclude computing interactions between the created
    particles using :doc:`neigh_modify exclude <neigh_modify>`.
 
-.. versionchanged:: 2Jun2022
-
-The *porosity* style has been renamed to *random* with added functionality.
-
-For the *random* style, *N* particles are added to the system at
-randomly generated coordinates, which can be useful for generating an
-amorphous system.  The particles are created one by one using the
-specified random number *seed*, resulting in the same set of particle
-coordinates, independent of how many processors are being used in the
-simulation.  Unless the *overlap* keyword is specified, particles
-created by the *random* style will typically be highly overlapped.
-Various additional criteria can be used to accept or reject a random
-particle insertion; see the keyword discussion below.  Multiple
-attempts per particle are made (see the *maxtry* keyword) until the
-insertion is either successful or fails.  If this command fails to add
-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 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
-or outside its geometric boundary.
-
-Note that the create_atoms command adds particles to those that
-already exist.  This means it can be used to add particles to a system
-previously read in from a data or restart file.  Or the create_atoms
-command can be used multiple times, to add multiple sets of particles
-to the simulation.  For example, grain boundaries can be created, by
-interleaving the create_atoms command with :doc:`lattice <lattice>`
-commands specifying different orientations.
-
-When this command is used, care should be taken to ensure the
-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:
-
-* Use the :doc:`delete_atoms overlap <delete_atoms>` command after
-  create_atoms.  For example, this strategy can be used to overlay and
-  surround a large protein molecule with a volume of water molecules,
-  then delete water molecules that overlap with the protein atoms.
-
-* For the *random* style, use the optional *overlap* keyword to avoid
-  overlaps when each new particle is created.
-
-* Before running dynamics on an overlapped system, perform an
-  :doc:`energy minimization <minimize>`.  Or run initial dynamics with
-  :doc:`pair_style soft <pair_soft>` or with :doc:`fix nve/limit
-  <fix_nve_limit>` to un-overlap the particles, before running normal
-  dynamics.
-
-.. note::
-
-   You cannot use any of the styles explained above to create atoms
-   that are outside the simulation box; they will just be ignored by
-   LAMMPS.  This is true even if you are using shrink-wrapped box
-   boundaries, as specified by the :doc:`boundary <boundary>` command.
-   However, you can first use the :doc:`change_box <change_box>`
-   command to temporarily expand the box, then add atoms via
-   create_atoms, then finally use change_box command again if needed
-   to re-shrink-wrap the new atoms.  See the :doc:`change_box
-   <change_box>` doc page for an example of how to do this, using the
-   create_atoms *single* style to insert a new atom outside the
-   current simulation box.
-
 ----------
 
 Individual atoms are inserted by this command, unless the *mol*
diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index e5885dc25d..93bffa3fdc 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -278,16 +278,20 @@ format <dump_modify>` command and its options.
 Format of native LAMMPS format dump files:
 
 The *atom*, *custom*, *grid*, and *local* styles create files in a
-simple LAMMPS-specific text format that is self-explanatory when
-viewing a dump file.  Many post-processing tools either included with
-LAMMPS or third-party tools can read this format, as does the
+simple LAMMPS-specific text format that is mostly self-explanatory
+when viewing a dump file.  Many post-processing tools either included
+with LAMMPS or third-party tools can read this format, as does the
 :doc:`rerun <rerun>` command.  See tools described on the :doc:`Tools
 <Tools>` doc page for examples, including `Pizza.py
 <https://lammps.github.io/pizza>`_.
 
 For all these styles, the dimensions of the simulation box are
-included in each snapshot.  For an orthogonal simulation box this
-information is formatted as:
+included in each snapshot.  The simulation box in LAMMPS can be
+defined in one of 3 ways: orthogonal, restricted triclinic, and
+general triclinic.  See the :doc:`Howto triclinic <Howto_triclininc>`
+doc page for a detailed description of all 3 options.
+
+For an orthogonal simulation box the box information is formatted as:
 
 .. parsed-literal::
 
@@ -304,10 +308,10 @@ 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 three tilt factors (*xy*, *xz*, *yz*) of the triclinic box,
-formatted as follows:
+For a restricted triclinic simulation box, an orthogonal bounding box
+which encloses the restricted triclinic simulation box is output,
+along with the three tilt factors (*xy*, *xz*, *yz*) of the triclinic
+box, formatted as follows:
 
 .. parsed-literal::
 
@@ -329,6 +333,10 @@ 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.
 
+For a general triclinic simulation box, see the "General triclinic"
+section below for a description of the ITEM: BOX BOUNDS format as well
+as how per-atom coordinates and per-atom vector quantities are output.
+
 The *atom* and *custom* styles output a "ITEM: NUMBER OF ATOMS" line
 with the count of atoms in the snapshot.  Likewise they output an
 "ITEM: ATOMS" line which includes column descriptors for the per-atom
@@ -400,7 +408,6 @@ command.
 
 Dump files in other popular formats:
 
-
 .. note::
 
    This section only discusses file formats relevant to this doc page.
@@ -656,6 +663,87 @@ how to control the compression level in both variants.
 
 ----------
 
+General triclinic simulation box output for the *atom* and *custom* styles:
+
+As mentioned above, the simulation box can be defined as a general
+triclinic box, which means that 3 arbitrary box edge vectors **A**,
+**B**, **C** can be specified.  See the :doc:`Howto triclinic
+<Howto_triclininc>` doc page for a detailed description of general
+triclinic boxes.
+
+This option is provided as a convenience for users who may be
+converting data from solid-state crystallograhic representations or
+from DFT codes for input to LAMMPS.  However, as explained on the
+:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally, LAMMPS
+only uses restricted triclinic simulation boxes.  This means the box
+and per-atom information (e.g. coordinates, velocities) LAMMPS stores
+are converted (rotated) from general to restricted triclinic form when
+the system is created.
+
+For dump output, if the :doc:`dump_modify triclinic/general
+<dump_modify>` command is used, the box description and per-atom
+coordinates and other per-atom vectors will be converted (rotated)
+from restricted to general form when each dump file snapshots is
+output.  This option can only be used if the simulation box was
+initially created as general triclinic.  If the option is not used,
+and the simulation box is general triclinic, then the dump file
+snapshots will reflect the internal restricted triclinic geometry.
+
+The dump_modify triclinic/general option affects 3 aspects of the dump
+file output.
+
+First, the format for the BOX BOUNDS is as follows
+
+.. parsed-literal::
+
+   ITEM: BOX BOUNDS abc origin
+   ax ay az originx
+   bx by bz originy
+   cx cy cz originz
+
+where the **A** edge vector of the box is (ax,ay,az) and similarly
+for **B** and **C**.  The origin of all 3 edge vectors is (originx,
+originy, originz).
+
+Second, the coordinates of each atom are converted (rotated) so that
+the atom is inside (or near) the general triclinic box defined by the
+**A**, **B**, **C** edge vectors.  For style *atom*, this only alters
+output for unscaled atom coords, via the :doc:`dump_modify scaled no
+<dump_modify>` setting. For style *custom*, this alters output for
+either unscaled or unwrapped output of atom coords, via the *x,y,z* or
+*xu,yu,zu* attributes.  For output of scaled atom coords by both
+styles, there is no difference bewteen restricted and general
+triclinic values.
+
+Third, the output for any attribute of the *custom* style which
+represents a per-atom vector quantity will be converted (rotated) to
+be oriented consistent with the general tricinic box and its
+orientation relative to the standard xyz coordinate axes.
+ 
+This applies to the following *custom* style attributes:
+ 
+* vx,vy,vz = atom velocities
+* fx,fy,fz = forces on atoms
+* mux,muy,muz = orientation of dipole moment of atom
+* omegax,omegay,omegaz = angular velocity of spherical particle
+* angmomx,angmomy,angmomz = angular momentum of aspherical particle
+* tqx,tqy,tqz = torque on finite-size particles
+
+For example, if the velocity of an atom in a restricted triclinic box
+is along the x-axis, then it will be output for a general triclinic
+box as a vector along the **A** edge vector of the box.
+
+.. note::
+
+   For style *custom*, the :doc:`dump_modify thresh <dump_modify>`
+   command may access per-atom attributes either directly or
+   indirectly through a compute or variable.  If the attribute is an
+   atom coordinate or one of the vectors mentioned above, its value
+   will *NOT* be a general triclinic (rotated) value.  Rather it will
+   be a restricted triclinic value.
+
+----------
+
 Arguments for different styles:
 
 The sections below describe per-atom, local, and per grid cell
diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst
index 2d84f28836..31f1cd214e 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -17,7 +17,7 @@ Syntax
 * one or more keyword/value pairs may be appended
 
 * these keywords apply to various dump styles
-* keyword = *append* or *at* or *balance* or *buffer* or *colname* or *delay* or *element* or *every* or *every/time* or *fileper* or *first* or *flush* or *format* or *header* or *image* or *label* or *maxfiles* or *nfile* or *pad* or *pbc* or *precision* or *region* or *refresh* or *scale* or *sfactor* or *skip* or *sort* or *tfactor* or *thermo* or *thresh* or *time* or *units* or *unwrap*
+* keyword = *append* or *at* or *balance* or *buffer* or *colname* or *delay* or *element* or *every* or *every/time* or *fileper* or *first* or *flush* or *format* or *header* or *image* or *label* or *maxfiles* or *nfile* or *pad* or *pbc* or *precision* or *region* or *refresh* or *scale* or *sfactor* or *skip* or *sort* or *tfactor* or *thermo* or *thresh* or *time* or *triclinic/general* or *units* or *unwrap*
 
   .. parsed-literal::
 
@@ -74,12 +74,13 @@ Syntax
           -N = sort per-atom lines in descending order by the Nth column
        *tfactor* arg = time scaling factor (> 0.0)
        *thermo* arg = *yes* or *no*
-       *time* arg = *yes* or *no*
        *thresh* args = attribute operator value
          attribute = same attributes (x,fy,etotal,sxx,etc) used by dump custom style
          operator = "<" or "<=" or ">" or ">=" or "==" or "!=" or "\|\^"
          value = numeric value to compare to, or LAST
          these 3 args can be replaced by the word "none" to turn off thresholding
+       *time* arg = *yes* or *no*
+       *triclinic/general* arg = none
        *units* arg = *yes* or *no*
        *unwrap* arg = *yes* or *no*
 
@@ -802,8 +803,9 @@ 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 :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).
+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 "\|\^".
@@ -811,6 +813,18 @@ In this context, XOR means that if either the attribute or value is
 0.0 and the other is non-zero, then the result is "true" and the
 threshold criterion is met.  Otherwise it is not met.
 
+.. note::
+
+   For style *custom*, the *triclinic/general* keyword alters dump
+   output for general triclinic simulation boxes and their atoms.  See
+   the :doc:`dump <dump>` command for details of how this changes the
+   format of dump file snapstots.  The thresh keyword may access
+   per-atom attributes either directly or indirectly through a compute
+   or variable.  If the attribute is an atom coordinate or a per-atom
+   vector (such as velocity, force, or dipole moment), its value will
+   *NOT* be a general triclinic (rotated) value.  Rather it will be a
+   restricted triclinic value.
+
 ----------
 
 The *time* keyword only applies to the dump *atom*, *custom*, *local*,
@@ -835,6 +849,27 @@ The default setting is *no*\ .
 
 ----------
 
+The *triclinic/general* keyword only applies to the dump *atom* and
+*custom* styles.  It can only be used if the simulation box was
+created as a general triclinic box.  See the :doc:`Howto_triclinic
+<Howto_triclinic>` doc page for a detailed explanation of orthogonal,
+restricted triclinic, and general triclinic simulation boxes.
+
+If this keyword is used, the box information at the beginning of each
+snapshot will include information about the 3 arbitrary edge vectors
+**A**, **B**, **C** that define the general triclinic box as well as
+their origin.  The format is described on the :doc:`dump <dump>` doc
+page.
+
+The coordinates of each atom will be output as values in (or near) the
+general triclinic box.  Likewise, per-atom vector quantities such as
+velocity, omega, dipole moment, etc will have orientations consistent
+with the general triclinic box, meaning they will be rotated relative
+to the standard xyz coordinate axes.  See the :doc:`dump <dump>` doc
+page for a full list of which dump attributes this affects.
+
+----------
+
 The *units* keyword only applies to the dump *atom*, *custom*, and
 *local* styles (and their COMPRESS package versions *atom/gz*,
 *custom/gz* and *local/gz*\ ). If set to *yes*, each individual dump
@@ -922,6 +957,8 @@ The option defaults are
 * sort = off for dump styles *atom*, *custom*, *cfg*, and *local*
 * sort = id for dump styles *dcd*, *xtc*, and *xyz*
 * thresh = none
+* time = no
+* triclinic/general not specified
 * units = no
 * unwrap = no
 
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index d510014191..59b0ad4ab6 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -113,6 +113,8 @@ void CreateAtoms::command(int narg, char **arg)
     xone[0] = utils::numeric(FLERR, arg[2], false, lmp);
     xone[1] = utils::numeric(FLERR, arg[3], false, lmp);
     xone[2] = utils::numeric(FLERR, arg[4], false, lmp);
+    if (domain->dimension == 2 && xone[2] != 0.0)
+      error->all(FLERR,"Create_atoms single for 2d simulation requires z coord = 0.0");
     iarg = 5;
   } else if (strcmp(arg[1], "random") == 0) {
     style = RANDOM;
@@ -359,7 +361,8 @@ void CreateAtoms::command(int narg, char **arg)
   
   if ((style == BOX) || (style == REGION)) {
     if (nbasis == 0) error->all(FLERR, "Cannot create atoms with undefined lattice");
-
+  }
+  
   // apply scaling factor for styles that use distance-dependent factors
 
   if (scaleflag) {
@@ -369,8 +372,8 @@ void CreateAtoms::command(int narg, char **arg)
     xone[2] *= domain->lattice->zlattice;
     } else if (style == RANDOM) {
       if (overlapflag) overlap *= domain->lattice->xlattice;
-    } else if (style == MESH) {     // NOTE to Axel - here is the rescaling of both params
-      if (mesh_style == BISECT) {   //   by lattice spacings if units = lattice, similar to xone,overlap
+    } else if (style == MESH) {         // NOTE to Axel - here is the rescaling of both params
+      if (mesh_style == BISECTION) {    //   by lattice spacings if units = lattice, similar to xone,overlap
         radthresh *= domain->lattice->xlattice;
       } else if (mesh_style = QUASIRANDOM) {
         mesh_density /= (domain->lattice->xlattice * domain->lattice->xlattice);
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index 38c8431269..a029a68135 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -156,17 +156,21 @@ int DumpAtom::modify_param(int narg, char **arg)
     scale_flag = utils::logical(FLERR,arg[1],false,lmp);
     for (auto &item : keyword_user) item.clear();
     return 2;
-  } else if (strcmp(arg[0],"image") == 0) {
+  }
+  
+  if (strcmp(arg[0],"image") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     image_flag = utils::logical(FLERR,arg[1],false,lmp);
     for (auto &item : keyword_user) item.clear();
     return 2;
-  } else if (strcmp(arg[0],"triclinic/general") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
-    triclinic_general = utils::logical(FLERR,arg[1],false,lmp);
+  }
+  
+  if (strcmp(arg[0],"triclinic/general") == 0) {
+    triclinic_general = 1;
     if (triclinic_general && !domain->triclinic_general)
-      error->all(FLERR,"Dump_modify triclinic/general invalid b/c simulation box is not");
-    return 2;
+      error->all(FLERR,"Dump_modify triclinic/general cannot be used "
+                 "if simulation box is not general triclinic");
+    return 1;
   }
   
   return 0;
@@ -410,9 +414,7 @@ void DumpAtom::header_item_triclinic_general(bigint ndump)
   }
   if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
 
-  fmt::print(fp,"ITEM: TIMESTEP\n{}\n"
-             "ITEM: NUMBER OF ATOMS\n{}\n",
-             update->ntimestep, ndump);
+  fmt::print(fp,"ITEM: TIMESTEP\n{}\nITEM: NUMBER OF ATOMS\n{}\n", update->ntimestep, ndump);
 
   fmt::print(fp,"ITEM: BOX BOUNDS abc origin {}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n"
diff --git a/src/dump_atom.h b/src/dump_atom.h
index df21c7788c..0b0d3a4f05 100644
--- a/src/dump_atom.h
+++ b/src/dump_atom.h
@@ -35,7 +35,7 @@ class DumpAtom : public Dump {
  protected:
   int scale_flag;        // 1 if atom coords are scaled, 0 if no
   int image_flag;        // 1 if append box count to atom coords, 0 if no
-  int triclinic_general; // 1 if output box,coords for general triclinic
+  int triclinic_general; // 1 if output box & coords for general triclinic, 0 if no
 
   std::string columns;    // column labels
 
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 9554247aff..6708a7c410 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -500,8 +500,8 @@ void DumpCustom::header_binary_triclinic_general(bigint ndump)
 
   fwrite(&update->ntimestep,sizeof(bigint),1,fp);
   fwrite(&ndump,sizeof(bigint),1,fp);
-  int general_tri = 2;
-  fwrite(&general_tri,sizeof(int),1,fp);
+  int triclinic_general_flag = 2;
+  fwrite(&triclinic_general_flag,sizeof(int),1,fp);
   fwrite(&domain->boundary[0][0],6*sizeof(int),1,fp);
   fwrite(domain->avec,3*sizeof(double),1,fp);
   fwrite(domain->bvec,3*sizeof(double),1,fp);
@@ -573,9 +573,7 @@ void DumpCustom::header_item_triclinic_general(bigint ndump)
   }
   if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
 
-  fmt::print(fp,"ITEM: TIMESTEP\n{}\n"
-             "ITEM: NUMBER OF ATOMS\n{}\n",
-             update->ntimestep, ndump);
+  fmt::print(fp,"ITEM: TIMESTEP\n{}\nITEM: NUMBER OF ATOMS\n{}\n", update->ntimestep, ndump);
 
   fmt::print(fp,"ITEM: BOX BOUNDS abc origin {}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n"
@@ -1788,6 +1786,14 @@ int DumpCustom::modify_param(int narg, char **arg)
     return 2;
   }
 
+  if (strcmp(arg[0],"triclinic/general") == 0) {
+    triclinic_general = 1;
+    if (triclinic_general && !domain->triclinic_general)
+      error->all(FLERR,"Dump_modify triclinic/general cannot be used "
+                 "if simulation box is not general triclinic");
+    return 1;
+  }
+  
   if (strcmp(arg[0],"triclinic/general") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     triclinic_general = utils::logical(FLERR,arg[1],false,lmp);
@@ -3350,11 +3356,11 @@ void DumpCustom::pack_tqz(int n)
 void DumpCustom::pack_tqx_triclinic_general(int n)
 {
   double **torque = atom->torque;
-  double torquetri[3];
+  double tqtri[3];
   
   for (int i = 0; i < nchoose; i++) {
-    domain->restricted_to_general_vector(torque[clist[i]],torquetri);
-    buf[n] = torquetri[0];
+    domain->restricted_to_general_vector(torque[clist[i]],tqtri);
+    buf[n] = tqtri[0];
     n += size_one;
   }
 }
@@ -3364,11 +3370,11 @@ void DumpCustom::pack_tqx_triclinic_general(int n)
 void DumpCustom::pack_tqy_triclinic_general(int n)
 {
   double **torque = atom->torque;
-  double torquetri[3];
+  double tqtri[3];
   
   for (int i = 0; i < nchoose; i++) {
-    domain->restricted_to_general_vector(torque[clist[i]],torquetri);
-    buf[n] = torquetri[1];
+    domain->restricted_to_general_vector(torque[clist[i]],tqtri);
+    buf[n] = tqtri[1];
     n += size_one;
   }
 }
@@ -3378,11 +3384,11 @@ void DumpCustom::pack_tqy_triclinic_general(int n)
 void DumpCustom::pack_tqz_triclinic_general(int n)
 {
   double **torque = atom->torque;
-  double torquetri[3];
+  double tqtri[3];
   
   for (int i = 0; i < nchoose; i++) {
-    domain->restricted_to_general_vector(torque[clist[i]],torquetri);
-    buf[n] = torquetri[2];
+    domain->restricted_to_general_vector(torque[clist[i]],tqtri);
+    buf[n] = tqtri[2];
     n += size_one;
   }
 }
diff --git a/src/dump_custom.h b/src/dump_custom.h
index 60070ddf62..b22d03f9b5 100644
--- a/src/dump_custom.h
+++ b/src/dump_custom.h
@@ -36,8 +36,7 @@ class DumpCustom : public Dump {
  protected:
   int nevery;        // dump frequency for output
   char *idregion;    // region ID, nullptr if no region
-
-  int triclinic_general;              // 1 if output box,x,v,f for general triclinic
+  int triclinic_general;  // 1 if output box & per-atom info for general triclinic
   
   int nthresh;                        // # of defined thresholds
   int nthreshlast;                    // # of defined thresholds with value = LAST
diff --git a/src/lattice.cpp b/src/lattice.cpp
index d29a378589..6992828e3a 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -17,6 +17,7 @@
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
+#include "math_extra.h"
 #include "memory.h"
 #include "update.h"
 
@@ -24,6 +25,7 @@
 #include <cstring>
 
 using namespace LAMMPS_NS;
+using namespace MathExtra;
 
 #define BIG 1.0e30
 
@@ -237,7 +239,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   if (nbasis == 0) error->all(FLERR,"No basis atoms in lattice");
   if (!orthogonal())
     error->all(FLERR,"Lattice orient vectors are not orthogonal");
-  if (!right_handed())
+  if (!right_handed_orientation())
     error->all(FLERR,"Lattice orient vectors are not right-handed");
   if (collinear())
     error->all(FLERR,"Lattice primitive vectors are collinear");
@@ -263,8 +265,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       error->all(FLERR,"Lattice spacings are invalid");
   }
 
-  // requirements for a general triclinic lattice
-  // right-handed requirement is checked by domain->general_to_restricted_rotation()
+  // additional requirements for a general triclinic lattice
   // a123 prime are used to compute lattice spacings
   
   if (triclinic_general) {
@@ -278,6 +279,8 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     if (orientz[0] != 0 || orientz[1] != 0 || orientz[2] != 1) oriented = 1;
     if (oriented)
       error->all(FLERR,"Lattice triclnic/general must have default orientation");
+    if (!right_handed_primitive())
+      error->all(FLERR,"Lattice triclnic/general a1,a2,a3 must be right-handed");
 
     double rotmat[3][3];
     domain->general_to_restricted_rotation(a1,a2,a3,rotmat,a1_prime,a2_prime,a3_prime);
@@ -289,8 +292,8 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   
   if (strcmp(update->unit_style,"lj") == 0) {
     double vec[3];
-    cross(a2,a3,vec);
-    double volume = fabs(dot(a1,vec));
+    MathExtra::cross3(a2,a3,vec);
+    double volume = fabs(MathExtra::dot3(a1,vec));
     scale = pow(nbasis/volume/scale,1.0/dimension);
   }
 
@@ -389,7 +392,7 @@ int Lattice::orthogonal()
    x cross y must be in same direction as z
 ------------------------------------------------------------------------- */
 
-int Lattice::right_handed()
+int Lattice::right_handed_orientation()
 {
   int xy0 = orientx[1]*orienty[2] - orientx[2]*orienty[1];
   int xy1 = orientx[2]*orienty[0] - orientx[0]*orienty[2];
@@ -398,19 +401,33 @@ int Lattice::right_handed()
   return 1;
 }
 
+/* ----------------------------------------------------------------------
+   check righthandedness of a1,a2,a3 primitive vectors
+   x cross y must be in same direction as z
+------------------------------------------------------------------------- */
+
+int Lattice::right_handed_primitive()
+{
+  double vec[3];
+  MathExtra::cross3(a1,a2,vec);
+  if (MathExtra::dot3(vec,a3) <= 0.0) return 0;
+  return 1;
+}
+
 /* ----------------------------------------------------------------------
    check collinearity of each pair of primitive vectors
+   also checks if any primitive vector is zero-length
 ------------------------------------------------------------------------- */
 
 int Lattice::collinear()
 {
   double vec[3];
-  cross(a1,a2,vec);
-  if (dot(vec,vec) == 0.0) return 1;
-  cross(a2,a3,vec);
-  if (dot(vec,vec) == 0.0) return 1;
-  cross(a1,a3,vec);
-  if (dot(vec,vec) == 0.0) return 1;
+  MathExtra::cross3(a1,a2,vec);
+  if (MathExtra::len3(vec) == 0.0) return 1;
+  MathExtra::cross3(a2,a3,vec);
+  if (MathExtra::len3(vec) == 0.0) return 1;
+  MathExtra::cross3(a1,a3,vec);
+  if (MathExtra::len3(vec) == 0.0) return 1;
   return 0;
 }
 
@@ -589,26 +606,6 @@ void Lattice::add_basis(double x, double y, double z)
   nbasis++;
 }
 
-/* ----------------------------------------------------------------------
-   return x dot y
-------------------------------------------------------------------------- */
-
-double Lattice::dot(double *x, double *y)
-{
-  return x[0]*y[0] + x[1]*y[1] + x[2]*y[2];
-}
-
-/* ----------------------------------------------------------------------
-   z = x cross y
-------------------------------------------------------------------------- */
-
-void Lattice::cross(double *x, double *y, double *z)
-{
-  z[0] = x[1]*y[2] - x[2]*y[1];
-  z[1] = x[2]*y[0] - x[0]*y[2];
-  z[2] = x[0]*y[1] - x[1]*y[0];
-}
-
 /* ----------------------------------------------------------------------
    convert x,y,z from lattice coords to box coords (flag = 0)
    or from box coords to lattice coords (flag = 1)
diff --git a/src/lattice.h b/src/lattice.h
index 74f213bdb4..8f545de2ab 100644
--- a/src/lattice.h
+++ b/src/lattice.h
@@ -56,7 +56,8 @@ class Lattice : protected Pointers {
   double a3_prime[3];
   
   int orthogonal();
-  int right_handed();
+  int right_handed_orientation();
+  int right_handed_primitive();
   int collinear();
   void setup_transform(double *, double *, double *);
   void add_basis(double, double, double);
diff --git a/tools/binary2txt.cpp b/tools/binary2txt.cpp
index b77614a8fc..2369057324 100644
--- a/tools/binary2txt.cpp
+++ b/tools/binary2txt.cpp
@@ -60,6 +60,7 @@ int main(int narg, char **arg)
   bigint ntimestep, natoms;
   int size_one, nchunk, triclinic;
   double xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz;
+  double ax, ay, az, bx, by, bz, cx, cy, cz, abcx, abcy, abcz;
   int boundary[3][2];
   char boundstr[9];
 
@@ -133,17 +134,39 @@ int main(int narg, char **arg)
       fread(&natoms, sizeof(bigint), 1, fp);
       fread(&triclinic, sizeof(int), 1, fp);
       fread(&boundary[0][0], 6 * sizeof(int), 1, fp);
-      fread(&xlo, sizeof(double), 1, fp);
-      fread(&xhi, sizeof(double), 1, fp);
-      fread(&ylo, sizeof(double), 1, fp);
-      fread(&yhi, sizeof(double), 1, fp);
-      fread(&zlo, sizeof(double), 1, fp);
-      fread(&zhi, sizeof(double), 1, fp);
-      if (triclinic) {
+
+      if (triclinic == 0) {
+        fread(&xlo, sizeof(double), 1, fp);
+        fread(&xhi, sizeof(double), 1, fp);
+        fread(&ylo, sizeof(double), 1, fp);
+        fread(&yhi, sizeof(double), 1, fp);
+        fread(&zlo, sizeof(double), 1, fp);
+        fread(&zhi, sizeof(double), 1, fp);
+      } else if (triclinic == 1) {
+        fread(&xlo, sizeof(double), 1, fp);
+        fread(&xhi, sizeof(double), 1, fp);
+        fread(&ylo, sizeof(double), 1, fp);
+        fread(&yhi, sizeof(double), 1, fp);
+        fread(&zlo, sizeof(double), 1, fp);
+        fread(&zhi, sizeof(double), 1, fp);
         fread(&xy, sizeof(double), 1, fp);
         fread(&xz, sizeof(double), 1, fp);
         fread(&yz, sizeof(double), 1, fp);
+      } else if (triclinic == 2) {
+        fread(&ax, sizeof(double), 1, fp);
+        fread(&ay, sizeof(double), 1, fp);
+        fread(&az, sizeof(double), 1, fp);
+        fread(&bx, sizeof(double), 1, fp);
+        fread(&by, sizeof(double), 1, fp);
+        fread(&bz, sizeof(double), 1, fp);
+        fread(&cx, sizeof(double), 1, fp);
+        fread(&cy, sizeof(double), 1, fp);
+        fread(&cz, sizeof(double), 1, fp);
+        fread(&abcx, sizeof(double), 1, fp);
+        fread(&abcy, sizeof(double), 1, fp);
+        fread(&abcz, sizeof(double), 1, fp);
       }
+      
       fread(&size_one, sizeof(int), 1, fp);
 
       if (magic_string && revision > 0x0001) {
@@ -201,16 +224,21 @@ int main(int narg, char **arg)
       }
       boundstr[8] = '\0';
 
-      if (!triclinic) {
+      if (triclinic == 0) {
         fprintf(fptxt, "ITEM: BOX BOUNDS %s\n", boundstr);
         fprintf(fptxt, "%-1.16e %-1.16e\n", xlo, xhi);
         fprintf(fptxt, "%-1.16e %-1.16e\n", ylo, yhi);
         fprintf(fptxt, "%-1.16e %-1.16e\n", zlo, zhi);
-      } else {
+      } else if (triclinic == 1) {
         fprintf(fptxt, "ITEM: BOX BOUNDS xy xz yz %s\n", boundstr);
         fprintf(fptxt, "%-1.16e %-1.16e %-1.16e\n", xlo, xhi, xy);
         fprintf(fptxt, "%-1.16e %-1.16e %-1.16e\n", ylo, yhi, xz);
         fprintf(fptxt, "%-1.16e %-1.16e %-1.16e\n", zlo, zhi, yz);
+      } else if (triclinic == 2) {
+        fprintf(fptxt, "ITEM: BOX BOUNDS abc origin %s\n", boundstr);
+        fprintf(fptxt, "%-1.16e %-1.16e %-1.16e %-1.16e\n", ax, ay, az, abcx);
+        fprintf(fptxt, "%-1.16e %-1.16e %-1.16e %-1.16e\n", bx, by, bz, abcy);
+        fprintf(fptxt, "%-1.16e %-1.16e %-1.16e %-1.16e\n", cx, cy, cz, abcz);
       }
 
       if (columns)

From 18c5cdb327fb1e4f0a0e903e4a971196ec69b2ba Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Tue, 21 Nov 2023 15:03:32 -0700
Subject: [PATCH 038/149] doc page for thermo output difference with
 triclinic/general

---
 doc/src/thermo_modify.rst | 15 ++++++++++++-
 doc/src/thermo_style.rst  | 46 +++++++++++++++++++++++++++++----------
 src/thermo.cpp            |  3 ++-
 src/thermo.h              |  2 +-
 4 files changed, 52 insertions(+), 14 deletions(-)

diff --git a/doc/src/thermo_modify.rst b/doc/src/thermo_modify.rst
index 3d2c19614e..72f36b1198 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 *colname* 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* or *triclinic/general*
 
   .. parsed-literal::
 
@@ -32,6 +32,8 @@ Syntax
               *or* a thermo keyword or reference to compute, fix, property or variable.
        *temp* value = compute ID that calculates a temperature
        *press* value = compute ID that calculates a pressure
+       *triclinic/general* arg = none
+
 
 Examples
 """"""""
@@ -240,6 +242,17 @@ command, thermo output uses a default compute for pressure with ID =
    keyword, then the new pressure compute specified by the *press*
    keyword will be unaffected by the *temp* setting.
 
+The *triclinic/general* keyword can only be used if the simulation box
+was created as a general triclinic box.  See the :doc:`Howto_triclinic
+<Howto_triclinic>` doc page for a detailed explanation of orthogonal,
+restricted triclinic, and general triclinic simulation boxes.
+
+If this keyword is used, the output of pressure tensor components for
+the system is affected.  These components are specified by the
+*pxx,pyy,pzz,pxy,pxz,pyz* keywords of the :doc:`thermo_style
+<thermo_style>` command.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
+
 Restrictions
 """"""""""""
 none
diff --git a/doc/src/thermo_style.rst b/doc/src/thermo_style.rst
index 89a2c0b740..504a7d1d6d 100644
--- a/doc/src/thermo_style.rst
+++ b/doc/src/thermo_style.rst
@@ -68,7 +68,7 @@ Syntax
            density = mass density of system
            lx,ly,lz = box lengths in x,y,z
            xlo,xhi,ylo,yhi,zlo,zhi = box boundaries
-           xy,xz,yz = box tilt for triclinic (non-orthogonal) simulation boxes
+           xy,xz,yz = box tilt for restricted triclinic (non-orthogonal) simulation boxes
            xlat,ylat,zlat = lattice spacings as calculated by :doc:`lattice <lattice>` command
            bonds,angles,dihedrals,impropers = # of these interactions defined
            pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor
@@ -102,9 +102,12 @@ Examples
 Description
 """""""""""
 
-Set the style and content for printing thermodynamic data to the screen
-and log files.
-
+Set the style and content for printing thermodynamic data to the
+screen and log files.  The units for each column of output
+corresponding to the list of keywords is determined by the :doc:`units
+<units>` command for the simulation.  E.g. energies will be in energy
+units, temperature in temperature units, pressure in pressure units.
+     
 Style *one* prints a single line of thermodynamic info that is the
 equivalent of "thermo_style custom step temp epair emol etotal press".
 The line contains only numeric values.
@@ -319,6 +322,27 @@ thermostatting or barostatting to their coupling reservoirs -- that is,
 the NVT, NPH, or NPT ensembles, the *econserve* quantity should remain
 constant over time even though *etotal* may change.
 
+The *pxx,pyy,pzz,pxy,pxz,pyz* keywords are the 6 components of the
+symmetric pressure tensor for the system.  See the :doc:`compute
+pressure <compute_pressure>` command doc page for details of how it is
+calculated.
+
+If the :doc:`thermo_modify triclinic/general <thermo_modify>` option
+is set and the simulation box was created as a geenral triclinic box,
+then the components will be output as values consistent with the
+orientation of the general triclinic box relative to the standard xyz
+coordinate axes.  If this keyword is not used, the values will be
+consistent with the orientation of the restricted triclinic box (which
+aligns with the xyz coordinate axes).  As explained on the
+:doc:`Howto_triclinic <Howto_triclinic>` doc page, even if the
+simulation box is created as a general triclinic box, internally
+LAMMPS uses a restricted triclinic box.
+
+Note that because the pressure tensor components are computed using
+force vectors and atom coordinates, both of which are rotated in the
+general versus restricted triclinic representation, the values will
+typically be different for the two cases.
+
 The *fmax* and *fnorm* keywords are useful for monitoring the progress
 of an :doc:`energy minimization <minimize>`.  The *fmax* keyword
 calculates the maximum force in any dimension on any atom in the
@@ -338,13 +362,13 @@ to reduce the delay factor to ensure no force interactions are missed
 by atoms moving beyond the neighbor skin distance before a rebuild
 takes place.
 
-The keywords *cella*, *cellb*, *cellc*, *cellalpha*,
-*cellbeta*, *cellgamma*, correspond to the usual crystallographic
-quantities that define the periodic unit cell of a crystal.  See the
-:doc:`Howto triclinic <Howto_triclinic>` page for a geometric
-description of triclinic periodic cells, including a precise
-definition of these quantities in terms of the internal LAMMPS cell
-dimensions *lx*, *ly*, *lz*, *yz*, *xz*, *xy*\ .
+The keywords *cella*, *cellb*, *cellc*, *cellalpha*, *cellbeta*,
+*cellgamma*, correspond to the usual crystallographic quantities that
+define the periodic unit cell of a crystal.  See the :doc:`Howto
+triclinic <Howto_triclinic>` page for a geometric description of
+restricted triclinic periodic cells, including a precise definition of
+these quantities in terms of the internal LAMMPS cell dimensions *lx*,
+*ly*, *lz*, *yz*, *xz*, *xy*\ .
 
 ----------
 
diff --git a/src/thermo.cpp b/src/thermo.cpp
index 082bebe80d..d791f5f856 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -579,7 +579,8 @@ void Thermo::modify_params(int narg, char **arg)
       if (iarg + 2 > narg) error->all(FLERR,"Illegal thermo_modify command");
       triclinic_general = utils::logical(FLERR,arg[iarg+1],false,lmp);
       if (triclinic_general && !domain->triclinic_general)
-        error->all(FLERR,"Thermo_modify triclinic/general invalid b/c simulation box is not");
+        error->all(FLERR,"Thermo_modify triclinic/general cannot be used "
+                   "if simulation box is not general triclinic");
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "lost") == 0) {
diff --git a/src/thermo.h b/src/thermo.h
index b7c973fff5..1829349b96 100644
--- a/src/thermo.h
+++ b/src/thermo.h
@@ -57,8 +57,8 @@ class Thermo : protected Pointers {
  private:
   int nfield, nfield_initial;
   int *vtype;
+  int triclinic_general;   // set by thermo_modify
 
-  int triclinic_general;              // set by thermo_modify
   std::string line;
   std::vector<std::string> keyword, format, format_column_user, keyword_user;
   std::string format_line_user, format_float_user, format_int_user, format_bigint_user;

From fb243eba9b0ca50efb02e9fa4df05614ab7c8dcc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Dec 2023 14:41:12 -0500
Subject: [PATCH 039/149] update lattice death tests for changed error messages

---
 unittest/commands/test_lattice_region.cpp | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/unittest/commands/test_lattice_region.cpp b/unittest/commands/test_lattice_region.cpp
index da36628b7f..6eac1f45df 100644
--- a/unittest/commands/test_lattice_region.cpp
+++ b/unittest/commands/test_lattice_region.cpp
@@ -322,7 +322,7 @@ TEST_F(LatticeRegionTest, lattice_sq)
     ASSERT_EQ(lattice->basis[0][1], 0.0);
     ASSERT_EQ(lattice->basis[0][2], 0.0);
 
-    TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
+    TEST_FAILURE(".*ERROR: Lattice orient vectors are not compatible with 2d simulation.*",
                  command("lattice sq 1.0 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1"););
 
     BEGIN_HIDE_OUTPUT();
@@ -463,13 +463,13 @@ TEST_F(LatticeRegionTest, lattice_custom)
     command("dimension 2");
     END_HIDE_OUTPUT();
     TEST_FAILURE(".*ERROR: No basis atoms in lattice.*", command("lattice custom 1.0"););
-    TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
+    TEST_FAILURE(".*ERROR: Lattice origin z coord must be 0.0 for 2d simulation.*",
                  command("lattice custom 1.0 origin 0.5 0.5 0.5 basis 0.0 0.0 0.0"););
-    TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
+    TEST_FAILURE(".*ERROR: Lattice a1/a2/a3 vectors are not compatible with 2d simulation.*",
                  command("lattice custom 1.0 a1 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
-    TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
+    TEST_FAILURE(".*ERROR: Lattice a1/a2/a3 vectors are not compatible with 2d simulation.*",
                  command("lattice custom 1.0 a2 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
-    TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
+    TEST_FAILURE(".*ERROR: Lattice a1/a2/a3 vectors are not compatible with 2d simulation.*",
                  command("lattice custom 1.0 a3 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
 }
 

From 45372937dbf81a04b49b78341e27ca254a7549fe Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Dec 2023 14:52:47 -0500
Subject: [PATCH 040/149] loads of whitespace fixes

---
 doc/src/Howto_triclinic.rst            |  2 +-
 doc/src/create_box.rst                 |  4 +--
 doc/src/dump.rst                       |  4 +--
 doc/src/read_data.rst                  |  4 +--
 doc/src/thermo_style.rst               |  2 +-
 src/DIELECTRIC/atom_vec_dielectric.cpp |  2 +-
 src/DIPOLE/atom_vec_dipole.cpp         |  4 +--
 src/MACHDYN/atom_vec_smd.cpp           |  4 +--
 src/SPIN/atom_vec_spin.cpp             |  4 +--
 src/atom.cpp                           | 22 ++++++-------
 src/atom_vec.cpp                       | 12 +++----
 src/atom_vec.h                         |  4 +--
 src/atom_vec_body.cpp                  |  8 ++---
 src/atom_vec_body.h                    |  2 +-
 src/atom_vec_ellipsoid.cpp             |  8 ++---
 src/atom_vec_ellipsoid.h               |  2 +-
 src/atom_vec_line.cpp                  |  4 +--
 src/atom_vec_tri.cpp                   | 10 +++---
 src/create_atoms.cpp                   | 18 +++++------
 src/create_box.cpp                     | 18 +++++------
 src/domain.cpp                         | 24 +++++++-------
 src/domain.h                           | 12 +++----
 src/dump_atom.cpp                      |  8 ++---
 src/dump_custom.cpp                    | 44 +++++++++++++-------------
 src/dump_custom.h                      | 14 ++++----
 src/lattice.cpp                        | 20 ++++++------
 src/lattice.h                          |  8 ++---
 src/math_extra.cpp                     |  2 +-
 src/read_data.cpp                      | 32 +++++++++----------
 src/read_data.h                        |  4 +--
 src/thermo.cpp                         |  4 +--
 src/thermo.h                           |  4 +--
 src/write_data.cpp                     | 10 +++---
 src/write_restart.cpp                  |  2 +-
 34 files changed, 163 insertions(+), 163 deletions(-)

diff --git a/doc/src/Howto_triclinic.rst b/doc/src/Howto_triclinic.rst
index 525c3e0f1b..1461f32187 100644
--- a/doc/src/Howto_triclinic.rst
+++ b/doc/src/Howto_triclinic.rst
@@ -92,7 +92,7 @@ restricted triclinic parallelepiped.
    conform to the LAMMPS definition of a restricted triclinic box.
    See the discussion in the next sub-section about general triclinic
    simulation boxes in LAMMPS.
-  
+
 Note that the :doc:`thermo_style custom <thermo_style>` command has
 keywords for outputting the various parameters that define both
 restricted and general triclinic simulation boxes.  Thus you can check
diff --git a/doc/src/create_box.rst b/doc/src/create_box.rst
index 79aa839d11..f2b5875539 100644
--- a/doc/src/create_box.rst
+++ b/doc/src/create_box.rst
@@ -46,11 +46,11 @@ Examples
    create_box    1 NULL 0 5 0 5 -0.5 0.5
 
 .. code-block:: LAMMPS
- 
+
    # 3d general triclinic box using primitive cell for 3d fcc lattice
    lattice custom 1.0 a2 0.0 0.5 0.5 a1 0.5 0.0 0.5 a3 0.5 0.5 0.0 basis 0.0 0.0 0.0
    create box 1 NULL -5 5 -10 10 0 20
-   
+
 Description
 """""""""""
 
diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index 77faa5ffe7..8cba1d760b 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -719,9 +719,9 @@ Third, the output for any attribute of the *custom* style which
 represents a per-atom vector quantity will be converted (rotated) to
 be oriented consistent with the general tricinic box and its
 orientation relative to the standard xyz coordinate axes.
- 
+
 This applies to the following *custom* style attributes:
- 
+
 * vx,vy,vz = atom velocities
 * fx,fy,fz = forces on atoms
 * mux,muy,muz = orientation of dipole moment of atom
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index 897f6878b0..dd028ec23e 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -148,7 +148,7 @@ keyword must be used.
    triclinic box, the avec, bvec, cvec, and "abc origin" keywords must
    have the same values in subsequent data files.  Also the *shift*
    keyword cannot be used in subsequent read_data commands.
-   
+
 The three choices for the *add* argument affect how the atom IDs and
 molecule IDs of atoms in the data file are treated.  If *append* is
 specified, atoms in the data file are added to the current system,
@@ -494,7 +494,7 @@ periodic sense) back inside the box.  For triclinic boxes, periodicity
 in x,y,z refers to the faces of the parallelepided defined by the
 **A**,**B**,**C** edge vectors of the simuation box.  See the
 :doc:`boundary <boundary>` command doc page for a fuller discussion.
-     
+
 Note that if the *add* option is being used to add atoms to a
 simulation box that already exists, this periodic remapping will be
 performed using simulation box bounds that are the union of the
diff --git a/doc/src/thermo_style.rst b/doc/src/thermo_style.rst
index 504a7d1d6d..45a1eaa2a8 100644
--- a/doc/src/thermo_style.rst
+++ b/doc/src/thermo_style.rst
@@ -107,7 +107,7 @@ screen and log files.  The units for each column of output
 corresponding to the list of keywords is determined by the :doc:`units
 <units>` command for the simulation.  E.g. energies will be in energy
 units, temperature in temperature units, pressure in pressure units.
-     
+
 Style *one* prints a single line of thermodynamic info that is the
 equivalent of "thermo_style custom step temp epair emol etotal press".
 The line contains only numeric values.
diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index 617ad4ebea..7412df118f 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -235,7 +235,7 @@ void AtomVecDielectric::write_data_restore_restricted()
   AtomVec::write_data_restore_restricted();
 
   if (!mu_hold) return;
-  
+
   int nlocal = atom->nlocal;
   for (int i = 0; i < nlocal; i++)
     memcpy(&mu[i],&mu_hold[i],3*sizeof(double));
diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp
index 38ecd63ddd..470dfc77ef 100644
--- a/src/DIPOLE/atom_vec_dipole.cpp
+++ b/src/DIPOLE/atom_vec_dipole.cpp
@@ -29,7 +29,7 @@ AtomVecDipole::AtomVecDipole(LAMMPS *lmp) : AtomVec(lmp)
   mass_type = PER_TYPE;
 
   atom->q_flag = atom->mu_flag = 1;
-  
+
   mu_hold = nullptr;
 
   // strings with peratom variables to include in each AtomVec method
@@ -117,7 +117,7 @@ void AtomVecDipole::write_data_restore_restricted()
   AtomVec::write_data_restore_restricted();
 
   if (!mu_hold) return;
-  
+
   int nlocal = atom->nlocal;
   for (int i = 0; i < nlocal; i++)
     memcpy(&mu[i],&mu_hold[i],3*sizeof(double));
diff --git a/src/MACHDYN/atom_vec_smd.cpp b/src/MACHDYN/atom_vec_smd.cpp
index 05c73d5b33..9d4e5dcce5 100644
--- a/src/MACHDYN/atom_vec_smd.cpp
+++ b/src/MACHDYN/atom_vec_smd.cpp
@@ -60,7 +60,7 @@ AtomVecSMD::AtomVecSMD(LAMMPS *lmp) : AtomVec(lmp)
   atom->eff_plastic_strain_rate_flag = 1;
 
   x0_hold = nullptr;
-  
+
   // strings with peratom variables to include in each AtomVec method
   // strings cannot contain fields in corresponding AtomVec default strings
   // order of fields in a string does not matter
@@ -166,7 +166,7 @@ void AtomVecSMD::data_atom_post(int ilocal)
   //   for PBC, shift, etc
   // this means no need for read_data_general_to_restricted() method
   //   to rotate x0 for general triclinic
-  
+
   x0[ilocal][0] = x[ilocal][0];
   x0[ilocal][1] = x[ilocal][1];
   x0[ilocal][2] = x[ilocal][2];
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index 8844755cd8..f941ddc990 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -43,7 +43,7 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
   atom->sp_flag = 1;
 
   sp_hold = nullptr;
-  
+
   // strings with peratom variables to include in each AtomVec method
   // strings cannot contain fields in corresponding AtomVec default strings
   // order of fields in a string does not matter
@@ -147,7 +147,7 @@ void AtomVecSpin::write_data_restore_restricted()
   AtomVec::write_data_restore_restricted();
 
   if (!sp_hold) return;
-  
+
   int nlocal = atom->nlocal;
   for (int i = 0; i < nlocal; i++)
     memcpy(&sp[i],&sp_hold[i],3*sizeof(double));
diff --git a/src/atom.cpp b/src/atom.cpp
index 33bd5d517f..a0d5b4ba08 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -1052,7 +1052,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
   auto location = "Atoms section of data file";
 
   // use the first line to detect and validate the number of words/tokens per line
-  
+
   next = strchr(buf,'\n');
   if (!next) error->all(FLERR, "Missing data in {}", location);
   *next = '\0';
@@ -1069,7 +1069,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
     error->all(FLERR,"Incorrect format in {}: {}", location, utils::trim(buf));
 
   *next = '\n';
-  
+
   // set bounds for my proc
   // if periodic and I am lo/hi proc, adjust bounds by EPSILON
   // ensures all data atoms will be owned even with round-off
@@ -1147,17 +1147,17 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
     int nvalues = values.size();
 
     // skip comment lines
-    
+
     if ((nvalues == 0) || (utils::strmatch(values[0],"^#.*"))) {
 
     // check that line has correct # of words
-        
+
     } else if ((nvalues < nwords) ||
                ((nvalues > nwords) && (!utils::strmatch(values[nwords],"^#")))) {
       error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
 
     // extract the atom coords and image flags (if they exist)
-      
+
     } else {
       int imx = 0, imy = 0, imz = 0;
       if (imageflag) {
@@ -1186,14 +1186,14 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
           error->all(FLERR,"Read_data atom z coord is non-zero for 2d simulation");
         xdata[2] = 0.0;
       }
-      
+
       // convert atom coords from general to restricted triclinic
       // so can decide which proc owns the atom
-      
+
       if (triclinic_general) domain->general_to_restricted_coords(xdata);
 
       // apply shift if requested by read_data command
-      
+
       if (shiftflag) {
         xdata[0] += shift[0];
         xdata[1] += shift[1];
@@ -1201,11 +1201,11 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
       }
 
       // map atom into simulation box for periodic dimensions
-      
+
       domain->remap(xdata,imagedata);
 
       // determine if this proc owns the atom
-      
+
       if (triclinic) {
         domain->x2lamda(xdata,lamda);
         coord = lamda;
@@ -1216,7 +1216,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
           coord[2] >= sublo[2] && coord[2] < subhi[2]) {
 
         // atom-style specific method parses single line
-        
+
         avec->data_atom(xdata,imagedata,values,typestr);
         typestr = utils::utf8_subst(typestr);
         if (id_offset) tag[nlocal-1] += id_offset;
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index d94365db43..1942d2a6d2 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -70,7 +70,7 @@ AtomVec::AtomVec(LAMMPS *lmp) : Pointers(lmp)
 
   x_hold = nullptr;
   v_hold = omega_hold = angmom_hold = nullptr;
-  
+
   threads = nullptr;
 }
 
@@ -2243,7 +2243,7 @@ void AtomVec::read_data_general_to_restricted(int nlocal_previous, int nlocal)
 
     // operate on v, omega, angmom
     // no other read_data Velocities fields are Nx3 double arrays
-    
+
     if (datatype == Atom::DOUBLE) {
       if (cols == 3) {
         double **array = *((double ***) pdata);
@@ -2283,7 +2283,7 @@ void AtomVec::write_data_restricted_to_general()
 
     // operate on v, omega, angmom
     // no other write_data Velocities fields are Nx3 double arrays
-    
+
     if (datatype == Atom::DOUBLE) {
       if (cols == 3) {
         double **array = *((double ***) pdata);
@@ -2325,10 +2325,10 @@ void AtomVec::write_data_restore_restricted()
     memory->destroy(x_hold);
     x_hold = nullptr;
   }
-  
+
   // operate on v, omega, angmom
   // no other write_data Velocities fields are Nx3 double arrays
-  
+
   if (v_hold) {
     memcpy(&v[0][0],&v_hold[0][0],3*nlocal*sizeof(double));
     memory->destroy(v_hold);
@@ -2340,7 +2340,7 @@ void AtomVec::write_data_restore_restricted()
     memory->destroy(omega_hold);
     omega_hold = nullptr;
   }
-  
+
   if (angmom_hold) {
     memcpy(&atom->angmom[0][0],&angmom_hold[0][0],3*nlocal*sizeof(double));
     memory->destroy(angmom_hold);
diff --git a/src/atom_vec.h b/src/atom_vec.h
index 55fe7e2f7d..2342964797 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -174,8 +174,8 @@ class AtomVec : protected Pointers {
   double **x, **v, **f;
 
   // copies of original unrotated fields for write_data for general triclinic
-  
-  double **x_hold;     
+
+  double **x_hold;
   double **v_hold, **omega_hold, **angmom_hold;
 
   // standard list of peratom fields always operated on by different methods
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index 108d94bbec..5ff84d6b1f 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -648,15 +648,15 @@ void AtomVecBody::write_data_bonus(FILE *fp, int n, double *buf, int /*flag*/)
 void AtomVecBody::read_data_general_to_restricted(int nlocal_previous, int nlocal)
 {
   int j;
-  
+
   AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
 
   // quat_g2r = quat that rotates from general to restricted triclinic
   // quat_new = body quat converted to restricted triclinic
-  
+
   double quat_g2r[4],quat_new[4];
   MathExtra::mat_to_quat(domain->rotate_g2r,quat_g2r);
-  
+
   for (int i = nlocal_previous; i < nlocal; i++) {
     if (body[i] < 0) continue;
     j = body[i];
@@ -685,7 +685,7 @@ void AtomVecBody::write_data_restricted_to_general()
 
   // quat_r2g = quat that rotates from restricted to general triclinic
   // quat_new = ellipsoid quat converted to general triclinic
-  
+
   double quat_r2g[4],quat_new[4];
   MathExtra::mat_to_quat(domain->rotate_r2g,quat_r2g);
 
diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h
index 5ba90a6dc1..0aa83e833f 100644
--- a/src/atom_vec_body.h
+++ b/src/atom_vec_body.h
@@ -69,7 +69,7 @@ class AtomVecBody : public AtomVec {
   void read_data_general_to_restricted(int, int);
   void write_data_restricted_to_general();
   void write_data_restore_restricted();
-  
+
   // methods used by other classes to query/set body info
 
   double radius_body(int, int, int *, double *);
diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index 9b64426224..417c3cf5fa 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -545,15 +545,15 @@ void AtomVecEllipsoid::write_data_bonus(FILE *fp, int n, double *buf, int /*flag
 void AtomVecEllipsoid::read_data_general_to_restricted(int nlocal_previous, int nlocal)
 {
   int j;
-  
+
   AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
 
   // quat_g2r = quat that rotates from general to restricted triclinic
   // quat_new = ellipsoid quat converted to restricted triclinic
-  
+
   double quat_g2r[4],quat_new[4];
   MathExtra::mat_to_quat(domain->rotate_g2r,quat_g2r);
-  
+
   for (int i = nlocal_previous; i < nlocal; i++) {
     if (ellipsoid[i] < 0) continue;
     j = ellipsoid[i];
@@ -582,7 +582,7 @@ void AtomVecEllipsoid::write_data_restricted_to_general()
 
   // quat_r2g = quat that rotates from restricted to general triclinic
   // quat_new = ellipsoid quat converted to general triclinic
-  
+
   double quat_r2g[4],quat_new[4];
   MathExtra::mat_to_quat(domain->rotate_r2g,quat_r2g);
 
diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h
index 23c824dbf0..03850837d8 100644
--- a/src/atom_vec_ellipsoid.h
+++ b/src/atom_vec_ellipsoid.h
@@ -74,7 +74,7 @@ class AtomVecEllipsoid : public AtomVec {
   double *rmass;
   double **angmom;
   double **quat_hold;
-  
+
   int nghost_bonus, nmax_bonus;
   int ellipsoid_flag;
   double rmass_one;
diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp
index 21a9cc880a..d6f1b56171 100644
--- a/src/atom_vec_line.cpp
+++ b/src/atom_vec_line.cpp
@@ -526,7 +526,7 @@ int AtomVecLine::pack_data_bonus(double *buf, int /*flag*/)
       j = line[i];
       length = bonus[j].length;
       theta = bonus[j].theta;
-      
+
       xc = x_bonus[i][0];
       yc = x_bonus[i][1];
       x1 = xc - 0.5 * cos(theta) * length;
@@ -541,7 +541,7 @@ int AtomVecLine::pack_data_bonus(double *buf, int /*flag*/)
       // if triclinic_general:
       // rotate 4 buf values from restricted to general triclinic
       // output by write_data_bonus() as x1/y1 and x2/y2
-      
+
       if (triclinic_general) {
         coords[0] = buf[m-4]; coords[1] = buf[m-3]; coords[2] = 0.0;
         domain->restricted_to_general_coords(coords);
diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp
index 69665c6a94..e3cfab7d59 100644
--- a/src/atom_vec_tri.cpp
+++ b/src/atom_vec_tri.cpp
@@ -510,7 +510,7 @@ void AtomVecTri::data_atom_bonus(int m, const std::vector<std::string> &values)
 
   // convert c1,c2,c3 from general to restricted triclniic
   // x is already restricted triclinic
-  
+
   if (domain->triclinic_general) {
     domain->general_to_restricted_coords(c1);
     domain->general_to_restricted_coords(c2);
@@ -523,11 +523,11 @@ void AtomVecTri::data_atom_bonus(int m, const std::vector<std::string> &values)
   domain->remap_near(c1,x[m]);
   domain->remap_near(c2,x[m]);
   domain->remap_near(c3,x[m]);
-  
+
   // centroid = 1/3 of sum of vertices
   // error if centroid is not within EPSILON of atom x
   // reset atom x to centroid
-  
+
   double centroid[3];
   centroid[0] = (c1[0] + c2[0] + c3[0]) / 3.0;
   centroid[1] = (c1[1] + c2[1] + c3[1]) / 3.0;
@@ -729,7 +729,7 @@ int AtomVecTri::pack_data_bonus(double *buf, int /*flag*/)
   double **x_bonus;
   if (triclinic_general) x_bonus = x_hold;
   else x_bonus = x;
-    
+
   tagint *tag = atom->tag;
   int nlocal = atom->nlocal;
 
@@ -760,7 +760,7 @@ int AtomVecTri::pack_data_bonus(double *buf, int /*flag*/)
       // if triclinic_general:
       // rotate 9 buf values from restricted to general triclinic
       // output by write_data_bonus() as c1,c2,c3
-      
+
       if (triclinic_general) {
         domain->restricted_to_general_coords(&buf[m-9]);
         domain->restricted_to_general_coords(&buf[m-6]);
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index 59b0ad4ab6..d3c3e200bc 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -358,11 +358,11 @@ void CreateAtoms::command(int narg, char **arg)
   }
 
   // require non-none lattice be defined for BOX or REGION styles
-  
+
   if ((style == BOX) || (style == REGION)) {
     if (nbasis == 0) error->all(FLERR, "Cannot create atoms with undefined lattice");
   }
-  
+
   // apply scaling factor for styles that use distance-dependent factors
 
   if (scaleflag) {
@@ -465,7 +465,7 @@ void CreateAtoms::command(int narg, char **arg)
   atom->avec->clear_bonus();
 
   // add atoms/molecules with appropriate add() method
-  
+
   bigint natoms_previous = atom->natoms;
   int nlocal_previous = atom->nlocal;
 
@@ -1178,7 +1178,7 @@ void CreateAtoms::add_lattice()
 {
   // add atoms on general triclinic lattice if Domain has setting for it
   // verify lattice was defined with triclinic/general option
-  
+
   if (!domain->triclinic_general && domain->lattice->is_general_triclinic())
     error->all(FLERR,"Create_atoms for non general triclinic box cannot use triclinic/general lattice");
   if (domain->triclinic_general && !domain->lattice->is_general_triclinic())
@@ -1228,7 +1228,7 @@ void CreateAtoms::add_lattice()
   // convert 8 corner points of bounding box to lattice coordinates
   // compute new bounding box (xyz min/max) in lattice coords
   // for orthogonal or restricted triclinic, use 8 corner points of bbox lo/hi
-  
+
   if (!domain->triclinic_general) {
     domain->lattice->bbox(1, bboxlo[0], bboxlo[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax);
     domain->lattice->bbox(1, bboxhi[0], bboxlo[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax);
@@ -1274,7 +1274,7 @@ void CreateAtoms::add_lattice()
     domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
   }
-  
+
   // ilo:ihi,jlo:jhi,klo:khi = loop bounds for lattice overlap of my subbox
   // overlap = any part of a unit cell (face,edge,pt) in common with my subbox
   // in lattice space, subbox is a tilted box
@@ -1284,7 +1284,7 @@ void CreateAtoms::add_lattice()
   //   which can lead to missing atoms in rare cases
   // extra decrement of lo if min < 0, since static_cast(-1.5) = -1
   // for 2d simulation, klo = khi = 0 so just one plane of atoms
-  
+
   ilo = static_cast<int>(xmin) - 1;
   jlo = static_cast<int>(ymin) - 1;
   klo = static_cast<int>(zmin) - 1;
@@ -1297,7 +1297,7 @@ void CreateAtoms::add_lattice()
   if (zmin < 0.0) klo--;
 
   if (domain->dimension == 2) klo = khi = 0;
-  
+
   // count lattice sites on each proc
 
   nlatt_overflow = 0;
@@ -1395,7 +1395,7 @@ void CreateAtoms::loop_lattice(int action)
                 error->all(FLERR,"Create_atoms atom z coord is non-zero for 2d simulation");
               x[2] = 0.0;
             }
-          }          
+          }
 
           // if a region was specified, test if atom is in it
 
diff --git a/src/create_box.cpp b/src/create_box.cpp
index e4ebe4c0cb..7dd6f52e9d 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -48,7 +48,7 @@ void CreateBox::command(int narg, char **arg)
 
   Region *region = nullptr;
   int triclinic_general = 0;
-  
+
   if (strcmp(arg[1],"NULL") == 0) triclinic_general = 1;
   else {
     region = domain->get_region_by_id(arg[1]);
@@ -61,13 +61,13 @@ void CreateBox::command(int narg, char **arg)
   // 3 options: orthogonal, restricted triclinic, general triclinic
 
   int iarg = 2;
-  
+
   if (region) {
-    
+
     // region is not prism
     // setup orthogonal box
     // set simulation domain from region extent
-    
+
     if (strcmp(region->style, "prism") != 0) {
       domain->triclinic = 0;
       domain->boxlo[0] = region->extent_xlo;
@@ -108,7 +108,7 @@ void CreateBox::command(int narg, char **arg)
   } else if (triclinic_general) {
     if (!domain->lattice->is_general_triclinic())
       error->all(FLERR,"Create_box for general triclinic requires triclnic/general lattice");
-    
+
     if (iarg + 6 > narg) utils::missing_cmd_args(FLERR, "create_box general triclinic", error);
 
     double alo = utils::numeric(FLERR, arg[iarg + 0], false, lmp);
@@ -118,14 +118,14 @@ void CreateBox::command(int narg, char **arg)
     double clo = utils::numeric(FLERR, arg[iarg + 4], false, lmp);
     double chi = utils::numeric(FLERR, arg[iarg + 5], false, lmp);
     iarg += 6;
-    
+
     // use lattice2box() to generate origin and ABC vectors
     // origin = abc lo
     // ABC vectors = hi in one dim - origin
-    
+
     double avec[3],bvec[3],cvec[3],origin[3];
     double px,py,pz;
-    
+
     px = alo; py = blo; pz = clo;
     domain->lattice->lattice2box(px,py,pz);
     origin[0] = px;
@@ -157,7 +157,7 @@ void CreateBox::command(int narg, char **arg)
     }
 
     // define general triclinic box within Domain class
-    
+
     domain->define_general_triclinic(avec,bvec,cvec,origin);
   }
 
diff --git a/src/domain.cpp b/src/domain.cpp
index 3e49255b57..a27b52e49b 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -293,12 +293,12 @@ void Domain::set_global_box()
 
   // update general triclinic box if defined
   // reset general tri ABC edge vectors from restricted tri box
-  
+
   if (triclinic_general) {
     double aprime[3],bprime[3],cprime[3];
 
     // A'B'C' = edge vectors of restricted triclinic box
-    
+
     aprime[0] = boxhi[0] - boxlo[0];
     aprime[1] = aprime[2] = 0.0;
     bprime[0] = xy;
@@ -309,7 +309,7 @@ void Domain::set_global_box()
     cprime[2] = boxhi[2] - boxlo[2];
 
     // transform restricted A'B'C' to general triclinic ABC
-    
+
     MathExtra::matvec(rotate_r2g,aprime,avec);
     MathExtra::matvec(rotate_r2g,bprime,bvec);
     MathExtra::matvec(rotate_r2g,cprime,cvec);
@@ -556,7 +556,7 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
 {
   if (triclinic || triclinic_general)
     error->all(FLERR,"General triclinic box edge vectors are already set");
-  
+
   triclinic = triclinic_general = 1;
 
   avec[0] = avec_caller[0];
@@ -596,7 +596,7 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
   xy = bprime[0];
   xz = cprime[0];
   yz = cprime[1];
-  
+
   // debug
 
   /*
@@ -656,7 +656,7 @@ void Domain::general_to_restricted_rotation(double *a, double *b, double *c,
   MathExtra::norm3(rot1);
   double theta1 = acos(a[0]/alen);
   MathExtra::axisangle_to_quat(rot1,theta1,quat1);
-  
+
   // rotmat1 = rotation matrix associated with quat1
 
   double rotmat1[3][3];
@@ -674,7 +674,7 @@ void Domain::general_to_restricted_rotation(double *a, double *b, double *c,
   //   Byz1 dot yunit = B1y = |Byz1| cos(theta2)
   // theta2 via acos() is positive (0 to PI)
   //   positive is valid if B1z < 0.0 else flip sign of theta2
-  
+
   double byzvec1[3],quat2[4];
   MathExtra::copy3(b1,byzvec1);
   byzvec1[0] = 0.0;
@@ -705,7 +705,7 @@ void Domain::general_to_restricted_rotation(double *a, double *b, double *c,
 void Domain::general_to_restricted_coords(double *x)
 {
   double xshift[3],xnew[3];
-  
+
   xshift[0] = x[0] - boxlo[0];
   xshift[1] = x[1] - boxlo[1];
   xshift[2] = x[2] - boxlo[2];
@@ -722,7 +722,7 @@ void Domain::general_to_restricted_coords(double *x)
 void Domain::restricted_to_general_coords(double *x)
 {
   double xshift[3],xnew[3];
-  
+
   xshift[0] = x[0] - boxlo[0];
   xshift[1] = x[1] - boxlo[1];
   xshift[2] = x[2] - boxlo[2];
@@ -735,7 +735,7 @@ void Domain::restricted_to_general_coords(double *x)
 void Domain::restricted_to_general_coords(double *x, double *xnew)
 {
   double xshift[3];
-  
+
   xshift[0] = x[0] - boxlo[0];
   xshift[1] = x[1] - boxlo[1];
   xshift[2] = x[2] - boxlo[2];
@@ -752,7 +752,7 @@ void Domain::restricted_to_general_coords(double *x, double *xnew)
 void Domain::general_to_restricted_vector(double *v)
 {
   double vnew[3];
-  
+
   MathExtra::matvec(rotate_g2r,v,vnew);
   v[0] = vnew[0];
   v[1] = vnew[1];
@@ -766,7 +766,7 @@ void Domain::general_to_restricted_vector(double *v)
 void Domain::restricted_to_general_vector(double *v)
 {
   double vnew[3];
-  
+
   MathExtra::matvec(rotate_r2g,v,vnew);
   v[0] = vnew[0];
   v[1] = vnew[1];
diff --git a/src/domain.h b/src/domain.h
index c54c08df3d..d0991c3768 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -41,7 +41,7 @@ class Domain : protected Pointers {
 
   int triclinic;          // 0 = orthog box, 1 = triclinic (restricted or general)
   int triclinic_general;  // 1 if general <-> restricted tri mapping is stored, 0 if not
-  
+
   // orthogonal box
 
   double xprd, yprd, zprd;                   // global box dimensions
@@ -96,7 +96,7 @@ class Domain : protected Pointers {
   double rotate_r2g[3][3];           // rotation matrix from restricted --> general tri
 
   // box flags
-  
+
   int box_change;           // 1 if any of next 3 flags are set, else 0
   int box_change_size;      // 1 if box size changes, 0 if not
   int box_change_shape;     // 1 if box shape changes, 0 if not
@@ -145,13 +145,13 @@ class Domain : protected Pointers {
   void general_to_restricted_rotation(double *, double *, double *,
                                       double [3][3],
                                       double *, double *, double *);
-  void general_to_restricted_coords(double *); 
+  void general_to_restricted_coords(double *);
   void restricted_to_general_coords(double *);
   void restricted_to_general_coords(double *, double *);
-  void general_to_restricted_vector(double *); 
+  void general_to_restricted_vector(double *);
   void restricted_to_general_vector(double *);
-  void restricted_to_general_vector(double *, double *x); 
- 
+  void restricted_to_general_vector(double *, double *x);
+
   void set_lattice(int, char **);
   void add_region(int, char **);
   void delete_region(Region *);
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index a029a68135..8d77efcea0 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -133,7 +133,7 @@ void DumpAtom::init_style()
       }
     }
   }
-  
+
   if (image_flag == 0) convert_choice = &DumpAtom::convert_noimage;
   else convert_choice = &DumpAtom::convert_image;
 
@@ -157,14 +157,14 @@ int DumpAtom::modify_param(int narg, char **arg)
     for (auto &item : keyword_user) item.clear();
     return 2;
   }
-  
+
   if (strcmp(arg[0],"image") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     image_flag = utils::logical(FLERR,arg[1],false,lmp);
     for (auto &item : keyword_user) item.clear();
     return 2;
   }
-  
+
   if (strcmp(arg[0],"triclinic/general") == 0) {
     triclinic_general = 1;
     if (triclinic_general && !domain->triclinic_general)
@@ -172,7 +172,7 @@ int DumpAtom::modify_param(int narg, char **arg)
                  "if simulation box is not general triclinic");
     return 1;
   }
-  
+
   return 0;
 }
 
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 6708a7c410..c06ee0a290 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -1347,7 +1347,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
       if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_y_triclinic_general;
       else pack_choice[iarg] = &DumpCustom::pack_y;
       vtype[iarg] = Dump::DOUBLE;
-    } else if (strcmp(arg[iarg],"z") == 0) { 
+    } else if (strcmp(arg[iarg],"z") == 0) {
       if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_z_triclinic_general;
       else pack_choice[iarg] = &DumpCustom::pack_z;
       vtype[iarg] = Dump::DOUBLE;
@@ -1390,7 +1390,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
       if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zsu_triclinic;
       else pack_choice[iarg] = &DumpCustom::pack_zsu;
       vtype[iarg] = Dump::DOUBLE;
-      
+
     } else if (strcmp(arg[iarg],"ix") == 0) {
       pack_choice[iarg] = &DumpCustom::pack_ix;
       vtype[iarg] = Dump::INT;
@@ -1431,7 +1431,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
       pack_choice[iarg] = &DumpCustom::pack_q;
       vtype[iarg] = Dump::DOUBLE;
-      
+
     } else if (strcmp(arg[iarg],"mux") == 0) {
       if (!atom->mu_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
@@ -1466,7 +1466,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
       pack_choice[iarg] = &DumpCustom::pack_diameter;
       vtype[iarg] = Dump::DOUBLE;
-      
+
     } else if (strcmp(arg[iarg],"heatflow") == 0) {
       if (!atom->heatflow_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
@@ -1477,7 +1477,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
       pack_choice[iarg] = &DumpCustom::pack_temperature;
       vtype[iarg] = Dump::DOUBLE;
-      
+
     } else if (strcmp(arg[iarg],"omegax") == 0) {
       if (!atom->omega_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
@@ -1496,7 +1496,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
       if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegaz_triclinic_general;
       else pack_choice[iarg] = &DumpCustom::pack_omegaz;
       vtype[iarg] = Dump::DOUBLE;
-      
+
     } else if (strcmp(arg[iarg],"angmomx") == 0) {
       if (!atom->angmom_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
@@ -1515,7 +1515,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
       if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_angmomz_triclinic_general;
       else pack_choice[iarg] = &DumpCustom::pack_angmomz;
       vtype[iarg] = Dump::DOUBLE;
-      
+
     } else if (strcmp(arg[iarg],"tqx") == 0) {
       if (!atom->torque_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
@@ -1793,7 +1793,7 @@ int DumpCustom::modify_param(int narg, char **arg)
                  "if simulation box is not general triclinic");
     return 1;
   }
-  
+
   if (strcmp(arg[0],"triclinic/general") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     triclinic_general = utils::logical(FLERR,arg[1],false,lmp);
@@ -2387,7 +2387,7 @@ void DumpCustom::pack_x_triclinic_general(int n)
 {
   double **x = atom->x;
   double xtri[3];
-  
+
   for (int i = 0; i < nchoose; i++) {
     domain->restricted_to_general_coords(x[clist[i]],xtri);
     buf[n] = xtri[0];
@@ -2973,7 +2973,7 @@ void DumpCustom::pack_fx_triclinic_general(int n)
 {
   double **f = atom->f;
   double ftri[3];
-  
+
   for (int i = 0; i < nchoose; i++) {
     domain->restricted_to_general_vector(f[clist[i]],ftri);
     buf[n] = ftri[0];
@@ -3075,7 +3075,7 @@ void DumpCustom::pack_mux_triclinic_general(int n)
 {
   double **mu = atom->mu;
   double mutri[3];
-  
+
   for (int i = 0; i < nchoose; i++) {
     domain->restricted_to_general_vector(mu[clist[i]],mutri);
     buf[n] = mutri[0];
@@ -3089,7 +3089,7 @@ void DumpCustom::pack_muy_triclinic_general(int n)
 {
   double **mu = atom->mu;
   double mutri[3];
-  
+
   for (int i = 0; i < nchoose; i++) {
     domain->restricted_to_general_vector(mu[clist[i]],mutri);
     buf[n] = mutri[1];
@@ -3103,7 +3103,7 @@ void DumpCustom::pack_muz_triclinic_general(int n)
 {
   double **mu = atom->mu;
   double mutri[3];
-  
+
   for (int i = 0; i < nchoose; i++) {
     domain->restricted_to_general_vector(mu[clist[i]],mutri);
     buf[n] = mutri[2];
@@ -3201,7 +3201,7 @@ void DumpCustom::pack_omegax_triclinic_general(int n)
 {
   double **omega = atom->omega;
   double omegatri[3];
-  
+
   for (int i = 0; i < nchoose; i++) {
     domain->restricted_to_general_vector(omega[clist[i]],omegatri);
     buf[n] = omegatri[0];
@@ -3215,7 +3215,7 @@ void DumpCustom::pack_omegay_triclinic_general(int n)
 {
   double **omega = atom->omega;
   double omegatri[3];
-  
+
   for (int i = 0; i < nchoose; i++) {
     domain->restricted_to_general_vector(omega[clist[i]],omegatri);
     buf[n] = omegatri[1];
@@ -3229,7 +3229,7 @@ void DumpCustom::pack_omegaz_triclinic_general(int n)
 {
   double **omega = atom->omega;
   double omegatri[3];
-  
+
   for (int i = 0; i < nchoose; i++) {
     domain->restricted_to_general_vector(omega[clist[i]],omegatri);
     buf[n] = omegatri[2];
@@ -3279,7 +3279,7 @@ void DumpCustom::pack_angmomx_triclinic_general(int n)
 {
   double **angmom = atom->angmom;
   double angmomtri[3];
-  
+
   for (int i = 0; i < nchoose; i++) {
     domain->restricted_to_general_vector(angmom[clist[i]],angmomtri);
     buf[n] = angmomtri[0];
@@ -3293,7 +3293,7 @@ void DumpCustom::pack_angmomy_triclinic_general(int n)
 {
   double **angmom = atom->angmom;
   double angmomtri[3];
-  
+
   for (int i = 0; i < nchoose; i++) {
     domain->restricted_to_general_vector(angmom[clist[i]],angmomtri);
     buf[n] = angmomtri[1];
@@ -3307,7 +3307,7 @@ void DumpCustom::pack_angmomz_triclinic_general(int n)
 {
   double **angmom = atom->angmom;
   double angmomtri[3];
-  
+
   for (int i = 0; i < nchoose; i++) {
     domain->restricted_to_general_vector(angmom[clist[i]],angmomtri);
     buf[n] = angmomtri[2];
@@ -3357,7 +3357,7 @@ void DumpCustom::pack_tqx_triclinic_general(int n)
 {
   double **torque = atom->torque;
   double tqtri[3];
-  
+
   for (int i = 0; i < nchoose; i++) {
     domain->restricted_to_general_vector(torque[clist[i]],tqtri);
     buf[n] = tqtri[0];
@@ -3371,7 +3371,7 @@ void DumpCustom::pack_tqy_triclinic_general(int n)
 {
   double **torque = atom->torque;
   double tqtri[3];
-  
+
   for (int i = 0; i < nchoose; i++) {
     domain->restricted_to_general_vector(torque[clist[i]],tqtri);
     buf[n] = tqtri[1];
@@ -3385,7 +3385,7 @@ void DumpCustom::pack_tqz_triclinic_general(int n)
 {
   double **torque = atom->torque;
   double tqtri[3];
-  
+
   for (int i = 0; i < nchoose; i++) {
     domain->restricted_to_general_vector(torque[clist[i]],tqtri);
     buf[n] = tqtri[2];
diff --git a/src/dump_custom.h b/src/dump_custom.h
index b22d03f9b5..ceb85ea3c2 100644
--- a/src/dump_custom.h
+++ b/src/dump_custom.h
@@ -37,7 +37,7 @@ class DumpCustom : public Dump {
   int nevery;        // dump frequency for output
   char *idregion;    // region ID, nullptr if no region
   int triclinic_general;  // 1 if output box & per-atom info for general triclinic
-  
+
   int nthresh;                        // # of defined thresholds
   int nthreshlast;                    // # of defined thresholds with value = LAST
                                       //
@@ -159,7 +159,7 @@ class DumpCustom : public Dump {
   void pack_x_triclinic_general(int);
   void pack_y_triclinic_general(int);
   void pack_z_triclinic_general(int);
-  
+
   void pack_xs(int);
   void pack_ys(int);
   void pack_zs(int);
@@ -190,11 +190,11 @@ class DumpCustom : public Dump {
 
   void pack_vx(int);
   void pack_vy(int);
-  void pack_vz(int); 
+  void pack_vz(int);
   void pack_vx_triclinic_general(int);
   void pack_vy_triclinic_general(int);
   void pack_vz_triclinic_general(int);
-   
+
   void pack_fx(int);
   void pack_fy(int);
   void pack_fz(int);
@@ -214,7 +214,7 @@ class DumpCustom : public Dump {
 
   void pack_radius(int);
   void pack_diameter(int);
-  
+
   void pack_heatflow(int);
   void pack_temperature(int);
 
@@ -224,14 +224,14 @@ class DumpCustom : public Dump {
   void pack_omegax_triclinic_general(int);
   void pack_omegay_triclinic_general(int);
   void pack_omegaz_triclinic_general(int);
-  
+
   void pack_angmomx(int);
   void pack_angmomy(int);
   void pack_angmomz(int);
   void pack_angmomx_triclinic_general(int);
   void pack_angmomy_triclinic_general(int);
   void pack_angmomz_triclinic_general(int);
-  
+
   void pack_tqx(int);
   void pack_tqy(int);
   void pack_tqz(int);
diff --git a/src/lattice.cpp b/src/lattice.cpp
index 6992828e3a..64bde35c26 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -141,7 +141,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   // process optional args
 
   int triclinic_general = 0;
-  
+
   int iarg = 2;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"origin") == 0) {
@@ -230,7 +230,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     } else if (strcmp(arg[iarg],"triclinic/general") == 0) {
       triclinic_general = 1;
       iarg++;
-      
+
     } else error->all(FLERR,"Unknown lattice keyword: {}", arg[iarg]);
   }
 
@@ -267,7 +267,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   // additional requirements for a general triclinic lattice
   // a123 prime are used to compute lattice spacings
-  
+
   if (triclinic_general) {
     if (style != CUSTOM)
       error->all(FLERR,"Lattice triclnic/general must be style = CUSTOM");
@@ -285,11 +285,11 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     double rotmat[3][3];
     domain->general_to_restricted_rotation(a1,a2,a3,rotmat,a1_prime,a2_prime,a3_prime);
   }
-  
+
   // reset scale for LJ units (input scale is rho*)
   // scale = (Nbasis/(Vprimitive * rho*)) ^ (1/dim)
   // use fabs() in case a1,a2,a3 are not right-handed for general triclinic
-  
+
   if (strcmp(update->unit_style,"lj") == 0) {
     double vec[3];
     MathExtra::cross3(a2,a3,vec);
@@ -321,7 +321,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     // reset transform used by bbox() to be based on rotated a123 prime vectors
 
     if (triclinic_general) setup_transform(a1_prime,a2_prime,a3_prime);
-    
+
     bbox(0,0.0,0.0,0.0,xmin,ymin,zmin,xmax,ymax,zmax);
     bbox(0,1.0,0.0,0.0,xmin,ymin,zmin,xmax,ymax,zmax);
     bbox(0,0.0,1.0,0.0,xmin,ymin,zmin,xmax,ymax,zmax);
@@ -334,13 +334,13 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     // restore original general triclinic a123 transform
 
     if (triclinic_general) setup_transform(a2,a2,a3);
-    
+
     xlattice = xmax - xmin;
     ylattice = ymax - ymin;
     zlattice = zmax - zmin;
 
   // user-defined lattice spacings
-    
+
   } else {
     xlattice *= scale;
     ylattice *= scale;
@@ -542,7 +542,7 @@ void Lattice::setup_transform(double *a, double *b, double *c)
 ------------------------------------------------------------------------- */
 
 void Lattice::lattice2box(double &x, double &y, double &z)
-{ 
+{
   double x1 = primitive[0][0]*x + primitive[0][1]*y + primitive[0][2]*z;
   double y1 = primitive[1][0]*x + primitive[1][1]*y + primitive[1][2]*z;
   double z1 = primitive[2][0]*x + primitive[2][1]*y + primitive[2][2]*z;
@@ -615,7 +615,7 @@ void Lattice::add_basis(double x, double y, double z)
 void Lattice::bbox(int flag, double x, double y, double z,
                    double &xmin, double &ymin, double &zmin,
                    double &xmax, double &ymax, double &zmax)
-{ 
+{
   if (flag == 0) lattice2box(x,y,z);
   else box2lattice(x,y,z);
 
diff --git a/src/lattice.h b/src/lattice.h
index 8f545de2ab..85ffd27c0a 100644
--- a/src/lattice.h
+++ b/src/lattice.h
@@ -28,7 +28,7 @@ class Lattice : protected Pointers {
   int nbasis;                             // # of basis atoms in unit cell
   double **basis;                         // fractional coords of each basis atom
                                           // within unit cell (0 <= coord < 1)
-  
+
   Lattice(class LAMMPS *, int, char **);
   ~Lattice() override;
   void lattice2box(double &, double &, double &);
@@ -36,7 +36,7 @@ class Lattice : protected Pointers {
   void bbox(int, double, double, double,
             double &, double &, double &, double &, double &, double &);
   int is_general_triclinic();
-  
+
  private:
   int triclinic_general;     // 1 if general triclinic, else 0
   int oriented;              // 1 if non-default orient xyz, else 0
@@ -51,10 +51,10 @@ class Lattice : protected Pointers {
   double rotaterow[3][3];
   double rotatecol[3][3];
 
-  double a1_prime[3];   // a123 rotated to restricted triclinic orientation  
+  double a1_prime[3];   // a123 rotated to restricted triclinic orientation
   double a2_prime[3];
   double a3_prime[3];
-  
+
   int orthogonal();
   int right_handed_orientation();
   int right_handed_primitive();
diff --git a/src/math_extra.cpp b/src/math_extra.cpp
index b8c9bd98df..a36600d970 100644
--- a/src/math_extra.cpp
+++ b/src/math_extra.cpp
@@ -381,7 +381,7 @@ void mat_to_quat(double mat[3][3], double *q)
   ez[0] = mat[0][2];
   ez[1] = mat[1][2];
   ez[2] = mat[2][2];
-  
+
   MathExtra::exyz_to_q(ex,ey,ez,q);
 }
 
diff --git a/src/read_data.cpp b/src/read_data.cpp
index b34dac54eb..5642c61920 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -474,7 +474,7 @@ void ReadData::command(int narg, char **arg)
   int atomflag, topoflag;
   int bondflag, angleflag, dihedralflag, improperflag;
   int ellipsoidflag, lineflag, triflag, bodyflag;
-  
+
   atomflag = topoflag = 0;
   bondflag = angleflag = dihedralflag = improperflag = 0;
   ellipsoidflag = lineflag = triflag = bodyflag = 0;
@@ -492,14 +492,14 @@ void ReadData::command(int narg, char **arg)
   boxlo[0] = boxlo[1] = boxlo[2] = -0.5;
   boxhi[0] = boxhi[1] = boxhi[2] = 0.5;
   xy = xz = yz = 0.0;
-  
+
   avec[0] = bvec[1] = cvec[2] = 1.0;
   avec[1] = avec[2] = 0.0;
   bvec[0] = bvec[2] = 0.0;
   cvec[0] = cvec[1] = 0.0;
   abc_origin[0] = abc_origin[1] = abc_origin[2] = 0.0;
   if (domain->dimension == 2) abc_origin[2] = -0.5;
-  
+
   keyword[0] = '\0';
 
   nlocal_previous = atom->nlocal;
@@ -542,7 +542,7 @@ void ReadData::command(int narg, char **arg)
                      "2d simulation with general triclinic box");
       }
     }
-    
+
     // problem setup using info from header
     // only done once, if firstpass and first data file
     // apply extra settings before grow(), even if no topology in file
@@ -577,7 +577,7 @@ void ReadData::command(int narg, char **arg)
       if (!triclinic_general) {
 
         // orthogonal or restricted triclinic box
-        
+
         domain->boxlo[0] = boxlo[0];
         domain->boxhi[0] = boxhi[0];
         domain->boxlo[1] = boxlo[1];
@@ -586,7 +586,7 @@ void ReadData::command(int narg, char **arg)
         domain->boxhi[2] = boxhi[2];
 
         // restricted triclinic box
-        
+
         if (triclinic) {
           domain->triclinic = 1;
           domain->xy = xy;
@@ -597,7 +597,7 @@ void ReadData::command(int narg, char **arg)
       // general triclinic box
       // define_general_triclinic() converts
       //   ABC edge vectors + abc_origin to restricted triclinic
-        
+
       } else if (triclinic_general) {
         domain->define_general_triclinic(avec,bvec,cvec,abc_origin);
       }
@@ -612,7 +612,7 @@ void ReadData::command(int narg, char **arg)
       // first data file must also be general triclinic
       // avec,bvec,vec and origin must match first data file
       // shift not allowed
-      
+
       if (triclinic_general) {
         if (!domain->triclinic_general)
           error->all(FLERR,"Read_data subsequent file cannot switch to general triclinic");
@@ -633,14 +633,14 @@ void ReadData::command(int narg, char **arg)
 
       // restricted triclinic
       // tilt factors must match first data file
-        
+
       } else if (triclinic) {
         if (!domain->triclinic || domain->triclinic_general)
           error->all(FLERR,"Read_data subsequent file cannot switch to restricted triclinic");
         if (xy != domain->xy || xz != domain->xz || yz != domain->yz)
           error->all(FLERR,"Read_data subsequent file tilt factors must be same as first file");
       }
-      
+
       double oldboxlo[3] = {domain->boxlo[0], domain->boxlo[1], domain->boxlo[2]};
       double oldboxhi[3] = {domain->boxhi[0], domain->boxhi[1], domain->boxhi[2]};
       domain->boxlo[0] = MIN(domain->boxlo[0], boxlo[0] + shift[0]);
@@ -652,7 +652,7 @@ void ReadData::command(int narg, char **arg)
 
       // check if box has changed
       // if yes, warn about non-zero image flags
-      
+
       if ((oldboxlo[0] != domain->boxlo[0]) || (oldboxlo[1] != domain->boxlo[1]) ||
           (oldboxlo[2] != domain->boxlo[2]) || (oldboxhi[0] != domain->boxhi[0]) ||
           (oldboxhi[1] != domain->boxhi[1]) || (oldboxhi[2] != domain->boxhi[2])) {
@@ -673,7 +673,7 @@ void ReadData::command(int narg, char **arg)
     }
 
     // setup simulation box and paritioning in Domain and Comm classes
-    
+
     domain->print_box("  ");
     domain->set_initial_box();
     domain->set_global_box();
@@ -1228,7 +1228,7 @@ void ReadData::header(int firstpass)
   // initialize type counts by the "extra" numbers so they get counted
   // in case the corresponding "types" line is missing and thus the extra
   // value will not be processed
-  
+
   if (addflag == NONE) {
     atom->ntypes = extra_atom_types;
     atom->nbondtypes = extra_bond_types;
@@ -1244,7 +1244,7 @@ void ReadData::header(int firstpass)
     if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
 
     // check for units keyword in first line and print warning on mismatch
-    
+
     auto units = Tokenizer(utils::strfind(line, "units = \\w+")).as_vector();
     if (units.size() > 2) {
       if (units[2] != update->unit_style)
@@ -1433,7 +1433,7 @@ void ReadData::header(int firstpass)
       xy = utils::numeric(FLERR, words[0], false, lmp);
       xz = utils::numeric(FLERR, words[1], false, lmp);
       yz = utils::numeric(FLERR, words[2], false, lmp);
-      
+
     } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\avec\\s")) {
       avec_flag = 1;
       avec[0] = utils::numeric(FLERR, words[0], false, lmp);
@@ -1522,7 +1522,7 @@ void ReadData::atoms()
     if (eof) error->all(FLERR, "Unexpected end of data file");
     if (tlabelflag && !lmap->is_complete(Atom::ATOM))
       error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
-    atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset, 
+    atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset,
                      shiftflag, shift, tlabelflag, lmap->lmap2lmap.atom, triclinic_general);
     nread += nchunk;
   }
diff --git a/src/read_data.h b/src/read_data.h
index 495c17d500..008283251c 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -64,12 +64,12 @@ class ReadData : public Command {
   int triclinic, triclinic_general;
   int xloxhi_flag, yloyhi_flag, zlozhi_flag, tilt_flag;
   int avec_flag, bvec_flag, cvec_flag, abc_origin_flag;
-  
+
   double boxlo[3], boxhi[3];
   double xy, xz, yz;
   double avec[3], bvec[3], cvec[3];
   double abc_origin[3];
-  
+
   // optional args
 
   int addflag, offsetflag, shiftflag, coeffflag, settypeflag;
diff --git a/src/thermo.cpp b/src/thermo.cpp
index d791f5f856..76355849be 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -980,7 +980,7 @@ void Thermo::parse_fields(const std::string &str)
         addfield("Pxy", &Thermo::compute_pxy_triclinic_general, FLOAT);
       else addfield("Pxy", &Thermo::compute_pxy, FLOAT);
       index_press_vector = add_compute(id_press, VECTOR);
-    } else if (word == "pxz") { 
+    } else if (word == "pxz") {
       if (triclinic_general)
         addfield("Pxz", &Thermo::compute_pxz_triclinic_general, FLOAT);
       else addfield("Pxz", &Thermo::compute_pxz, FLOAT);
@@ -1223,7 +1223,7 @@ void Thermo::check_press_vector(const std::string &keyword)
     pressure->invoked_flag |= Compute::INVOKED_VECTOR;
 
     // store 3x3 matrix form of symmetric pressure tensor for use in triclinic_general()
-    
+
     if (triclinic_general) {
       press_tensor[0][0] = pressure->vector[0];
       press_tensor[1][1] = pressure->vector[1];
diff --git a/src/thermo.h b/src/thermo.h
index 1829349b96..a82d462585 100644
--- a/src/thermo.h
+++ b/src/thermo.h
@@ -83,7 +83,7 @@ class Thermo : protected Pointers {
   std::string image_fname;
 
   // data used by routines that compute single values
-  
+
   int ivalue;          // integer value to print
   double dvalue;       // double value to print
   bigint bivalue;      // big integer value to print
@@ -96,7 +96,7 @@ class Thermo : protected Pointers {
   // index = where they are in computes list
   // id = ID of Compute objects
   // Compute * = ptrs to the Compute objects
-  
+
   int index_temp, index_press_scalar, index_press_vector, index_pe;
   class Compute *temperature, *pressure, *pe;
   double press_tensor[3][3];
diff --git a/src/write_data.cpp b/src/write_data.cpp
index 06512a0f20..f9c9ec383f 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -74,7 +74,7 @@ void WriteData::command(int narg, char **arg)
   fixflag = 1;
   triclinic_general = 0;
   lmapflag = 1;
-  
+
   // store current (default) setting since we may change it
 
   int domain_triclinic_general = domain->triclinic_general;
@@ -227,9 +227,9 @@ void WriteData::write(const std::string &file)
   // reset internal per-atom data that needs rotation
 
   if (domain->triclinic_general) atom->avec->write_data_restricted_to_general();
-  
+
   // per atom info in Atoms and Velocities sections
-  
+
   if (natoms) atoms();
   if (natoms) velocities();
 
@@ -261,7 +261,7 @@ void WriteData::write(const std::string &file)
   // restore internal per-atom data that was rotated
 
   if (domain->triclinic_general) atom->avec->write_data_restore_restricted();
-  
+
   // close data file
 
   if (me == 0) fclose(fp);
@@ -326,7 +326,7 @@ void WriteData::header()
                domain->boxlo[2],domain->boxhi[2]);
     if (domain->triclinic)
       fmt::print(fp,"{} {} {} xy xz yz\n",domain->xy,domain->xz,domain->yz);
-    
+
   } else if (domain->triclinic_general) {
     fmt::print(fp,"\n{} {} {} avec\n{} {} {} bvec\n{} {} {} cvec\n",
                domain->avec[0],domain->avec[1],domain->avec[2],
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index ae5cfa5a3b..4c7835fa40 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -451,7 +451,7 @@ void WriteRestart::header()
   write_int(TRICLINIC_GENERAL,domain->triclinic_general);
   if (domain->triclinic_general)
     write_double_vec(ROTATE_G2R,9,&domain->rotate_g2r[0][0]);
-  
+
   write_double_vec(SPECIAL_LJ,3,&force->special_lj[1]);
   write_double_vec(SPECIAL_COUL,3,&force->special_coul[1]);
 

From ef400cc13f86aa9453a7bed69ae598357d15f20b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Dec 2023 15:25:51 -0500
Subject: [PATCH 041/149] fix broken links

---
 doc/src/Howto_body.rst      | 6 +++---
 doc/src/Howto_triclinic.rst | 8 ++++----
 doc/src/dump.rst            | 4 ++--
 doc/src/lattice.rst         | 2 +-
 doc/src/read_data.rst       | 4 ++--
 5 files changed, 12 insertions(+), 12 deletions(-)

diff --git a/doc/src/Howto_body.rst b/doc/src/Howto_body.rst
index 80bed7d4c6..19ae10b9a0 100644
--- a/doc/src/Howto_body.rst
+++ b/doc/src/Howto_body.rst
@@ -167,7 +167,7 @@ sub-particle displacements should reflect the fact the body is defined
 withing a general triclinic box with edge vectors **A**,**B**,**C**.
 LAMMPS will rotate the box to convert it to a restricted triclinic
 box.  This operation will also rotate the orientation of the body
-particles.  See the :doc:`Howto triclinic <Howto_triclininc>` doc page
+particles.  See the :doc:`Howto triclinic <Howto_triclinic>` doc page
 for more details.
 
 The :doc:`pair_style body/nparticle <pair_body_nparticle>` command can be used
@@ -288,7 +288,7 @@ defined withing a general triclinic box with edge vectors
 **A**,**B**,**C**.  LAMMPS will rotate the box to convert it to a
 restricted triclinic box.  This operation will also rotate the
 orientation of the body particles.  See the :doc:`Howto triclinic
-<Howto_triclininc>` doc page for more details.
+<Howto_triclinic>` doc page for more details.
 
 The :doc:`pair_style body/rounded/polygon <pair_body_rounded_polygon>`
 command can be used with this body style to compute body/body
@@ -463,7 +463,7 @@ defined withing a general triclinic box with edge vectors
 **A**,**B**,**C**.  LAMMPS will rotate the box to convert it to a
 restricted triclinic box.  This operation will also rotate the
 orientation of the body particles.  See the :doc:`Howto triclinic
-<Howto_triclininc>` doc page for more details.
+<Howto_triclinic>` doc page for more details.
 
 The :doc:`pair_style body/rounded/polhedron
 <pair_body_rounded_polyhedron>` command can be used with this body
diff --git a/doc/src/Howto_triclinic.rst b/doc/src/Howto_triclinic.rst
index 1461f32187..d98a4eca42 100644
--- a/doc/src/Howto_triclinic.rst
+++ b/doc/src/Howto_triclinic.rst
@@ -17,9 +17,9 @@ is created by one of these commands:
 * :doc:`read_dump <read_dump>`
 
 Internally, LAMMPS defines box size parameters lx,ly,lz where lx =
-xhi-xlo, and similarly in the y and z dimensions.  The 6 parameters,
-as well as lx,ly,lz, can be output via the :doc:`thermo_style custom
-<thermo_style>` command.  See the :doc:'Howto 2d <Howto_2d>` doc page
+xhi-xlo, and similarly in the y and z dimensions.  The 6 parameters, as
+well as lx,ly,lz, can be output via the :doc:`thermo_style custom
+<thermo_style>` command.  See the :doc:`Howto 2d <Howto_2d>` doc page
 for info on how zlo and zhi are defined for 2d simulations.
 
 ----------
@@ -30,7 +30,7 @@ Triclinic simulation boxes
 LAMMPS also allows simulations to be performed using triclinic
 (non-orthogonal) simulation boxes shaped as a 3d parallelepiped with
 triclinic symmetry.  For 2d simulations a triclinic simulation box is
-effectively a parallelogram; see the :doc:'Howto 2d <Howto_2d>` doc
+effectively a parallelogram; see the :doc:`Howto 2d <Howto_2d>` doc
 page for details.
 
 One use of triclinic simulation boxes is to model solid-state crystals
diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index 8cba1d760b..bfb1cb1556 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -288,7 +288,7 @@ with LAMMPS or third-party tools can read this format, as does the
 For all these styles, the dimensions of the simulation box are
 included in each snapshot.  The simulation box in LAMMPS can be
 defined in one of 3 ways: orthogonal, restricted triclinic, and
-general triclinic.  See the :doc:`Howto triclinic <Howto_triclininc>`
+general triclinic.  See the :doc:`Howto triclinic <Howto_triclinic>`
 doc page for a detailed description of all 3 options.
 
 For an orthogonal simulation box the box information is formatted as:
@@ -668,7 +668,7 @@ General triclinic simulation box output for the *atom* and *custom* styles:
 As mentioned above, the simulation box can be defined as a general
 triclinic box, which means that 3 arbitrary box edge vectors **A**,
 **B**, **C** can be specified.  See the :doc:`Howto triclinic
-<Howto_triclininc>` doc page for a detailed description of general
+<Howto_triclinic>` doc page for a detailed description of general
 triclinic boxes.
 
 This option is provided as a convenience for users who may be
diff --git a/doc/src/lattice.rst b/doc/src/lattice.rst
index 235b8b30da..ae4b9267a6 100644
--- a/doc/src/lattice.rst
+++ b/doc/src/lattice.rst
@@ -200,7 +200,7 @@ the Z direction.
 The *triclinic/general* option specifies that the defined lattice is
 for use with a general triclinic simulation box, as opposed to an
 orthogonal or restricted triclinic box.  The :doc:`Howto triclinic
-<Howto_triclnic>` doc page explains all 3 kinds of simluation boxes
+<Howto_triclinic>` doc page explains all 3 kinds of simluation boxes
 LAMMPS supports.
 
 If this option is specified, a *custom* lattice style must be used.
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index dd028ec23e..9bea4e9df7 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -923,7 +923,7 @@ zero.
    data file in the direction of the **A** edge vector.  Likewise the
    (x0,y0,z0) per-atom strain-free coordinates should be inside the
    general triclinic simulation box as explained in the note above.
-   See the :doc:`Howto triclinic <Howto_triclininc>` doc page for more
+   See the :doc:`Howto triclinic <Howto_triclinic>` doc page for more
    details.
 
 The atom-ID is used to identify the atom throughout the simulation and
@@ -1675,7 +1675,7 @@ Wz are in units of angular velocity (radians/time).
 If the data file defines a general triclinic box, then each of the 3
 vectors (translational velocity, angular momentum, angular velocity)
 should be specified for the rotated coordinate axes of the general
-triclinic box.  See the :doc:`Howto triclinic <Howto_triclininc>` doc
+triclinic box.  See the :doc:`Howto triclinic <Howto_triclinic>` doc
 page for more details.
 
 For atom_style hybrid, following the 4 initial values (ID,vx,vy,vz),

From acdb0481f0d3ce075968cf072f07c285f3af9a2f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Dec 2023 15:54:54 -0500
Subject: [PATCH 042/149] loads of spelling fixes

---
 doc/src/Howto_2d.rst                        |  2 +-
 doc/src/Howto_triclinic.rst                 | 21 ++++++++++-----------
 doc/src/boundary.rst                        |  2 +-
 doc/src/create_atoms.rst                    |  8 ++++----
 doc/src/create_box.rst                      |  6 +++---
 doc/src/dump.rst                            |  6 +++---
 doc/src/dump_modify.rst                     |  2 +-
 doc/src/lattice.rst                         |  6 +++---
 doc/src/read_data.rst                       |  6 +++---
 doc/src/thermo_style.rst                    |  2 +-
 doc/src/write_data.rst                      |  8 ++++----
 doc/utils/sphinx-config/false_positives.txt | 17 +++++++++++++++++
 12 files changed, 51 insertions(+), 35 deletions(-)

diff --git a/doc/src/Howto_2d.rst b/doc/src/Howto_2d.rst
index b80a424690..8bce7000bd 100644
--- a/doc/src/Howto_2d.rst
+++ b/doc/src/Howto_2d.rst
@@ -10,7 +10,7 @@ A 2d simulation box must be periodic in z as set by the :doc:`boundary
 
 If using the :doc:`create_box <create_box>` command, you must define a
 simulation box which straddles z = 0.0 in the z dimension since all
-the atoms will have a z coordinate of zero.  Typicaily the width of
+the atoms will have a z coordinate of zero.  Typically the width of
 box in the z dimension should be narrow, e.g. -0.5 to 0.5, but that is
 not required.  Example are:
 
diff --git a/doc/src/Howto_triclinic.rst b/doc/src/Howto_triclinic.rst
index d98a4eca42..2f2ffe85cf 100644
--- a/doc/src/Howto_triclinic.rst
+++ b/doc/src/Howto_triclinic.rst
@@ -122,7 +122,7 @@ General triclinic simulation boxes in LAMMPS
 
 LAMMPS allows specification of general triclinic simulation boxes with
 their atoms as a convenience for users who may be converting data from
-solid-state crystallograhic representations or from DFT codes for
+solid-state crystallographic representations or from DFT codes for
 input to LAMMPS.  Likewise it allows output of dump files, data files,
 and thermodynamic data (e.g. pressure tensor) in a general triclinic
 format.
@@ -160,7 +160,7 @@ This means 4 things which are important to understand:
 * If commands such as :doc:`write_data <write_data>` or :doc:`dump
   custom <dump>` are used to output general triclinic information, it
   is effectively the inverse of the operation described in the
-  preceeding bullet.
+  preceding bullet.
 * Other LAMMPS commands such as :doc:`region <region>` or
   :doc:`velocity <velocity>` or :doc:`set <set>`, operate on a
   restricted triclinic system even if a general triclinic system was
@@ -174,13 +174,13 @@ This is the list of commands which have general triclinic options:
 * :doc:`read_data <read_data>` - read a data file for a general triclinic system
 * :doc:`write_data <write_data>` - write a data file for a general triclinic system
 * :doc:`dump atom, dump custom <dump>` - output dump snapshots in general triclinic format
-* :doc:`dump_modify <dump_modify>` - toggle a dump file between restrictied and general triclinic format
+* :doc:`dump_modify <dump_modify>` - toggle a dump file between restricted and general triclinic format
 * :doc:`thermo_style <thermo_style>` - output the pressure tensor in
   general triclinic format
 * :doc:`thermo_modify <thermo_modify>` - toggle thermo-style output
   between restricted and general triclinic format
-* :doc:`read_restart <read_restart>` - read a restart file for a general tricliinc system
-* :doc:`write_restart <read_restart>` - write a restart file for a general tricliinc system
+* :doc:`read_restart <read_restart>` - read a restart file for a general triclinic system
+* :doc:`write_restart <read_restart>` - write a restart file for a general triclinic system
 
 ----------
 
@@ -216,9 +216,8 @@ For consistency, the same rotation applied to the triclinic box edge
 vectors can also be applied to atom positions, velocities, and other
 vector quantities.  This can be conveniently achieved by first
 converting to fractional coordinates in the general triclinic
-coordinates and then converting to coordinates in the resetricted
-triclinic basis.  The transformation is given by the following
-equation:
+coordinates and then converting to coordinates in the restricted
+triclinic basis.  The transformation is given by the following equation:
 
 .. math::
 
@@ -279,10 +278,10 @@ Output of restricted and general triclinic boxes in a dump file
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
 As discussed on the :doc:`dump <dump>` command doc page, when the BOX
-BOUNDS for a snapshot is written to a dump file for a resticted
+BOUNDS for a snapshot is written to a dump file for a restricted
 triclinic box, an orthogonal bounding box which encloses the triclinic
-simulation box is output, along with the 3 tilt factors (xy, xz, yz)
-of the restricted triclinic box, formatted as follows:
+simulation box is output, along with the 3 tilt factors (xy, xz, yz) of
+the restricted triclinic box, formatted as follows:
 
 .. parsed-literal::
 
diff --git a/doc/src/boundary.rst b/doc/src/boundary.rst
index c1adeb1009..06f125ed4f 100644
--- a/doc/src/boundary.rst
+++ b/doc/src/boundary.rst
@@ -88,7 +88,7 @@ box.
 
 The boundary <boundary> command settings explained above for the 6
 faces of an orthogonal box also apply in similar manner to the 6 faces
-of a restricted triclinix box (and thus to the corresponding 6 faces
+of a restricted triclinic box (and thus to the corresponding 6 faces
 of a general triclinic box), with the following context.
 
 if the second dimension of a tilt factor (e.g. y for xy) is periodic,
diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst
index 71303a7d4f..2282cd6e0c 100644
--- a/doc/src/create_atoms.rst
+++ b/doc/src/create_atoms.rst
@@ -98,7 +98,7 @@ Before using this command, a lattice must typically also be defined
 using the :doc:`lattice <lattice>` command, unless you specify the
 *single* or *mesh* style with units = box or the *random* style.  To
 create atoms on a lattice for general triclinic boxes, see the
-disucssion below.
+discussion below.
 
 For the remainder of this doc page, a created atom or molecule is
 referred to as a "particle".
@@ -150,7 +150,7 @@ you want.
 ----------
 
 If the simulation box is formulated as a general triclinic box defined
-by arbitary edge vectors **A**, **B**, **C**, then the *box* and
+by arbitrary edge vectors **A**, **B**, **C**, then the *box* and
 *region* styles will create atoms on a lattice commensurate with those
 edge vectors.  See the :doc:`Howto_triclinic <Howto_triclinic>` doc
 page for a detailed explanation of orthogonal, restricted triclinic,
@@ -167,7 +167,7 @@ a simulation box which replicates that unit cell along each of the
 
    LAMMPS allows specification of general triclinic simulation boxes
    as a convenience for users who may be converting data from
-   solid-state crystallograhic representations or from DFT codes for
+   solid-state crystallographic representations or from DFT codes for
    input to LAMMPS.  However, as explained on the
    :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
    LAMMPS only uses restricted triclinic simulation boxes.  This means
@@ -528,7 +528,7 @@ the distance units are in lattice spacings.  These are affected settings:
 
 * for *single* style: coordinates of the particle created
 * for *random* style: overlap distance *Doverlap* by the *overlap* keyword
-* for *mesh* style: *bisect* threshold valeu for *meshmode* = *bisect*
+* for *mesh* style: *bisect* threshold value for *meshmode* = *bisect*
 * for *mesh* style: *radthresh* value for *meshmode* = *bisect*
 * for *mesh* style: *density* value for *meshmode* = *qrand*
 
diff --git a/doc/src/create_box.rst b/doc/src/create_box.rst
index f2b5875539..e7f76f075a 100644
--- a/doc/src/create_box.rst
+++ b/doc/src/create_box.rst
@@ -55,7 +55,7 @@ Description
 """""""""""
 
 This command creates a simulation box. It also partitions the box into
-a regular 3d grid of smaller sub-boxes, one per procssor (MPI task).
+a regular 3d grid of smaller sub-boxes, one per processor (MPI task).
 The geometry of the partitioning is based on the size and shape of the
 simulation box, the number of processors being used and the settings
 of the :doc:`processors <processors>` command.  The partitioning can
@@ -175,7 +175,7 @@ pair of the **A**, **B**, **C** vectors.
 To create a general triclinic boxes, the region is specified as NULL
 and the next 6 parameters (alo,ahi,blo,bhi,clo,chi) define the three
 edge vectors **A**, **B**, **C** using additional information
-previously defind by the :doc:`lattice <lattice>` command.
+previously defined by the :doc:`lattice <lattice>` command.
 
 The lattice must be of style *custom* and use its *triclinic/general*
 option.  This insures the lattice satisfies the restrictions listed
@@ -198,7 +198,7 @@ to do this is to specify clo = -0.5 and chi = 0.5 and use the
 
    LAMMPS allows specification of general triclinic simulation boxes
    as a convenience for users who may be converting data from
-   solid-state crystallograhic representations or from DFT codes for
+   solid-state crystallographic representations or from DFT codes for
    input to LAMMPS.  However, as explained on the
    :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
    LAMMPS only uses restricted triclinic simulation boxes.  This means
diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index bfb1cb1556..2df4f984cf 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -672,7 +672,7 @@ triclinic box, which means that 3 arbitrary box edge vectors **A**,
 triclinic boxes.
 
 This option is provided as a convenience for users who may be
-converting data from solid-state crystallograhic representations or
+converting data from solid-state crystallographic representations or
 from DFT codes for input to LAMMPS.  However, as explained on the
 :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally, LAMMPS
 only uses restricted triclinic simulation boxes.  This means the box
@@ -712,12 +712,12 @@ output for unscaled atom coords, via the :doc:`dump_modify scaled no
 <dump_modify>` setting. For style *custom*, this alters output for
 either unscaled or unwrapped output of atom coords, via the *x,y,z* or
 *xu,yu,zu* attributes.  For output of scaled atom coords by both
-styles, there is no difference bewteen restricted and general
+styles, there is no difference between restricted and general
 triclinic values.
 
 Third, the output for any attribute of the *custom* style which
 represents a per-atom vector quantity will be converted (rotated) to
-be oriented consistent with the general tricinic box and its
+be oriented consistent with the general triclinic box and its
 orientation relative to the standard xyz coordinate axes.
 
 This applies to the following *custom* style attributes:
diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst
index 31f1cd214e..6bc1bb8b3e 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -818,7 +818,7 @@ threshold criterion is met.  Otherwise it is not met.
    For style *custom*, the *triclinic/general* keyword alters dump
    output for general triclinic simulation boxes and their atoms.  See
    the :doc:`dump <dump>` command for details of how this changes the
-   format of dump file snapstots.  The thresh keyword may access
+   format of dump file snapshots.  The thresh keyword may access
    per-atom attributes either directly or indirectly through a compute
    or variable.  If the attribute is an atom coordinate or a per-atom
    vector (such as velocity, force, or dipole moment), its value will
diff --git a/doc/src/lattice.rst b/doc/src/lattice.rst
index ae4b9267a6..ad5ab364bd 100644
--- a/doc/src/lattice.rst
+++ b/doc/src/lattice.rst
@@ -200,7 +200,7 @@ the Z direction.
 The *triclinic/general* option specifies that the defined lattice is
 for use with a general triclinic simulation box, as opposed to an
 orthogonal or restricted triclinic box.  The :doc:`Howto triclinic
-<Howto_triclinic>` doc page explains all 3 kinds of simluation boxes
+<Howto_triclinic>` doc page explains all 3 kinds of simulation boxes
 LAMMPS supports.
 
 If this option is specified, a *custom* lattice style must be used.
@@ -232,7 +232,7 @@ atoms.  To do this, it also requires a lattice with the
 
    LAMMPS allows specification of general triclinic lattices and
    simulation boxes as a convenience for users who may be converting
-   data from solid-state crystallograhic representations or from DFT
+   data from solid-state crystallographic representations or from DFT
    codes for input to LAMMPS.  However, as explained on the
    :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
    LAMMPS only uses restricted triclinic simulation boxes.  This means
@@ -277,7 +277,7 @@ difference in the min/max of the y and z coordinates.
    defined by *a1*, *a2*, *a3* edge vectors is first converted to a
    restricted triclinic orientation, which is a rotation operation.
    The min/max extent of the 8 corner points is then determined, as
-   described in the preceeding paragraph, to set the lattice
+   described in the preceding paragraph, to set the lattice
    spacings. As explained for the *triclinic/general* option above,
    this is because any use of the lattice spacings by other commands
    will be for a restricted triclinic simulation box, not a general
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index 9bea4e9df7..3bf3e8643a 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -471,7 +471,7 @@ For 2d simulations, *cvec* = (0,0,1) is required, and the 3rd value of
 
    LAMMPS allows specification of general triclinic simulation boxes
    as a convenience for users who may be converting data from
-   solid-state crystallograhic representations or from DFT codes for
+   solid-state crystallographic representations or from DFT codes for
    input to LAMMPS.  However, as explained on the
    :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
    LAMMPS only uses restricted triclinic simulation boxes.  This means
@@ -491,8 +491,8 @@ orthogonal, restricted triclinic, and general triclinic.
 If the system is periodic (in a dimension), then atom coordinates can
 be outside the bounds (in that dimension); they will be remapped (in a
 periodic sense) back inside the box.  For triclinic boxes, periodicity
-in x,y,z refers to the faces of the parallelepided defined by the
-**A**,**B**,**C** edge vectors of the simuation box.  See the
+in x,y,z refers to the faces of the parallelepiped defined by the
+**A**,**B**,**C** edge vectors of the simulation box.  See the
 :doc:`boundary <boundary>` command doc page for a fuller discussion.
 
 Note that if the *add* option is being used to add atoms to a
diff --git a/doc/src/thermo_style.rst b/doc/src/thermo_style.rst
index 45a1eaa2a8..f73c4baa3d 100644
--- a/doc/src/thermo_style.rst
+++ b/doc/src/thermo_style.rst
@@ -328,7 +328,7 @@ pressure <compute_pressure>` command doc page for details of how it is
 calculated.
 
 If the :doc:`thermo_modify triclinic/general <thermo_modify>` option
-is set and the simulation box was created as a geenral triclinic box,
+is set and the simulation box was created as a general triclinic box,
 then the components will be output as values consistent with the
 orientation of the general triclinic box relative to the standard xyz
 coordinate axes.  If this keyword is not used, the values will be
diff --git a/doc/src/write_data.rst b/doc/src/write_data.rst
index e083f834b8..516685f4fe 100644
--- a/doc/src/write_data.rst
+++ b/doc/src/write_data.rst
@@ -127,16 +127,16 @@ given type-kind) to be written to the data file.
 
 Use of the *triclinic/general* keyword will output a data file which
 specifies a general triclinic simulation box as well as per-atom
-quantities consistent with the general triclinic box.  The latter
-means that per-atom vectors, such as velocities and dipole moments
-will be oriented conistent with the 3d rotation implied by the general
+quantities consistent with the general triclinic box.  The latter means
+that per-atom vectors, such as velocities and dipole moments will be
+oriented consistent with the 3d rotation implied by the general
 triclinic box (relative to the associated restricted triclinic box).
 
 This option can only be requested if the simulation box was initially
 defined to be general triclinic.  If if was and the
 *triclinic/general* keyword is not used, then the data file will
 specify a restricted triclinic box, since that is the internal format
-LAMMPS uses for both general and restricited triclinic simulations.
+LAMMPS uses for both general and restricted triclinic simulations.
 See the :doc:`Howto triclinic <Howto_triclinic>` doc page for more
 explanation of how general triclinic simulation boxes are supported by
 LAMMPS.  And see the :doc:`read_data <read_data>` doc page for details
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 75589e3115..1a19840c17 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -50,6 +50,7 @@ agilio
 Agilio
 agni
 Agnolin
+ahi
 Ahrens
 Ai
 Aidan
@@ -85,6 +86,7 @@ allocator
 allocators
 allosws
 AlO
+alo
 Alonso
 Alperen
 alphak
@@ -184,6 +186,7 @@ automagically
 Auvergne
 Avalos
 avalue
+avec
 aveforce
 Avendano
 Averett
@@ -191,11 +194,14 @@ avi
 AVX
 awpmd
 AWPMD
+ax
 Axel
 Axilrod
 Ay
+ay
 Ayton
 Az
+az
 Azevedo
 azimuthal
 Azuri
@@ -268,6 +274,7 @@ Bext
 Bfrac
 bgq
 Bh
+bhi
 Bialke
 biaxial
 bicrystal
@@ -304,6 +311,7 @@ Bkappa
 blabel
 Blaise
 blanchedalmond
+blo
 blocksize
 blueviolet
 bn
@@ -383,6 +391,7 @@ burlywood
 Bussi
 Buturigakkwaishi
 Buyl
+bvec
 Bybee
 bz
 Cadarache
@@ -645,14 +654,18 @@ cv
 Cv
 Cval
 cvar
+cvec
 cvff
 cwiggle
+cx
+cy
 cygwin
 Cygwin
 cylindrically
 Cyrot
 cyrstals
 cython
+cz
 Daivis
 Dammak
 dampflag
@@ -2655,6 +2668,9 @@ organometallic
 orientational
 orientationsFile
 orientorder
+originx
+originy
+originz
 Orlikowski
 ornl
 Ornstein
@@ -2698,6 +2714,7 @@ papayawhip
 paquay
 Paquay
 parallelepiped
+parallelepipeds
 Parallelizable
 parallelization
 parallelized

From fbb9c697717a158fa0e43658e8fafab587bb151e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Dec 2023 16:23:49 -0500
Subject: [PATCH 043/149] fix initialization bug

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

diff --git a/src/lattice.cpp b/src/lattice.cpp
index 64bde35c26..9843a00438 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -140,7 +140,8 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   // process optional args
 
-  int triclinic_general = 0;
+  triclinic_general = 0;
+  oriented = 0;
 
   int iarg = 2;
   while (iarg < narg) {

From dab47d518dff440eee95c0f79b131eb8ca4f045e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Dec 2023 16:23:59 -0500
Subject: [PATCH 044/149] apply clang-format

---
 src/lattice.h | 18 +++++++++---------
 1 file changed, 9 insertions(+), 9 deletions(-)

diff --git a/src/lattice.h b/src/lattice.h
index 85ffd27c0a..b5eca8c13a 100644
--- a/src/lattice.h
+++ b/src/lattice.h
@@ -33,25 +33,25 @@ class Lattice : protected Pointers {
   ~Lattice() override;
   void lattice2box(double &, double &, double &);
   void box2lattice(double &, double &, double &);
-  void bbox(int, double, double, double,
-            double &, double &, double &, double &, double &, double &);
+  void bbox(int, double, double, double, double &, double &, double &, double &, double &,
+            double &);
   int is_general_triclinic();
 
  private:
-  int triclinic_general;     // 1 if general triclinic, else 0
-  int oriented;              // 1 if non-default orient xyz, else 0
+  int triclinic_general;    // 1 if general triclinic, else 0
+  int oriented;             // 1 if non-default orient xyz, else 0
   double scale;
-  double origin[3];          // lattice origin
-  int orientx[3];            // lattice orientation vecs
-  int orienty[3];            // orientx = what lattice dir lies
-  int orientz[3];            //           along x dim in box
+  double origin[3];    // lattice origin
+  int orientx[3];      // lattice orientation vecs
+  int orienty[3];      // orientx = what lattice dir lies
+  int orientz[3];      //           along x dim in box
 
   double primitive[3][3];    // lattice <-> box transformation matrices
   double priminv[3][3];
   double rotaterow[3][3];
   double rotatecol[3][3];
 
-  double a1_prime[3];   // a123 rotated to restricted triclinic orientation
+  double a1_prime[3];    // a123 rotated to restricted triclinic orientation
   double a2_prime[3];
   double a3_prime[3];
 

From ae4b65430acfa9d05ac8de8e08c06cd16bd157c8 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Tue, 5 Dec 2023 15:58:40 -0700
Subject: [PATCH 045/149] clarify rules for reading multiple data files with
 read_data

---
 doc/src/read_data.rst | 82 ++++++++++++++++++++++++-------------------
 src/read_data.cpp     |  4 +++
 2 files changed, 49 insertions(+), 37 deletions(-)

diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index 897f6878b0..95f08a8483 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -127,48 +127,56 @@ keyword must be used.
 
 .. note::
 
-   The simulation box size in the new data file will be merged with
-   the existing simulation box to create a large enough box in each
-   dimension to contain both the existing and new atoms.  Each box
-   dimension never shrinks due to this merge operation, it only stays
-   the same or grows.  Care must be used if you are growing the
-   existing simulation box in a periodic dimension.  If there are
-   existing atoms with bonds that straddle that periodic boundary,
-   then the atoms may become far apart if the box size grows.  This
-   will separate the atoms in the bond, which can lead to "lost" bond
-   atoms or bad dynamics.
+   If the first read_data command defined an orthogonal or restricted
+   triclinic or general triclinic simulation box (see the sub-section
+   below on header keywords), then subsequent data files must define
+   the same kind of simulation box.  For orthogonal boxes, the new box
+   can be a different size; see the next Note.  For a restricted
+   triclinic box, the 3 new tilt factors ("xy xz yz" keyword) must
+   have the same values as in the original data file.  For a general
+   triclinic box, the new avec, bvec, cvec, and "abc origin" keywords
+   must have the same values in the original data file.  files.  Also
+   the *shift* keyword cannot be used in subsequent read_data commands
+   for a general triclinic box.
 
 .. note::
 
-   If the first read_data command defined a restricted or general
-   triclinic simulation box (see the sub-section below on header
-   keywords), then subsequent data files have restrictions.  For a
-   restricted triclinic box, the 3 tilt factors ("xy xz yz" keyword)
-   must have the same values in subsequent data files.  For a general
-   triclinic box, the avec, bvec, cvec, and "abc origin" keywords must
-   have the same values in subsequent data files.  Also the *shift*
-   keyword cannot be used in subsequent read_data commands.
+   For orthogonal boxes, the simulation box size in the new data file
+   will be merged with the existing simulation box to create a large
+   enough box in each dimension to contain both the existing and new
+   atoms.  Each box dimension never shrinks due to this merge
+   operation, it only stays the same or grows.  Care must be used if
+   you are growing the existing simulation box in a periodic
+   dimension.  If there are existing atoms with bonds that straddle
+   that periodic boundary, then the atoms may become far apart if the
+   box size grows.  This will separate the atoms in the bond, which
+   can lead to "lost" bond atoms or bad dynamics.
+
    
 The three choices for the *add* argument affect how the atom IDs and
-molecule IDs of atoms in the data file are treated.  If *append* is
-specified, atoms in the data file are added to the current system,
-with their atom IDs reset so that an atom-ID = M in the data file
-becomes atom-ID = N+M, where N is the largest atom ID in the current
-system.  This rule is applied to all occurrences of atom IDs in the
-data file, e.g. in the Velocity or Bonds section. This is also done
-for molecule IDs, if the atom style does support molecule IDs or
-they are enabled via fix property/atom. If *IDoffset* is specified,
-then *IDoffset* is a numeric value is given, e.g. 1000, so that an
-atom-ID = M in the data file becomes atom-ID = 1000+M. For systems
-with enabled molecule IDs, another numerical argument *MOLoffset*
-is required representing the equivalent offset for molecule IDs.
-If *merge* is specified, the data file atoms
-are added to the current system without changing their IDs.  They are
-assumed to merge (without duplication) with the currently defined
-atoms.  It is up to you to ensure there are no multiply defined atom
-IDs, as LAMMPS only performs an incomplete check that this is the case
-by ensuring the resulting max atom-ID >= the number of atoms. For
-molecule IDs, there is no check done at all.
+molecule IDs of atoms in the data file are treated.
+
+If *append* is specified, atoms in the data file are added to the
+current system, with their atom IDs reset so that an atom-ID = M in
+the data file becomes atom-ID = N+M, where N is the largest atom ID in
+the current system.  This rule is applied to all occurrences of atom
+IDs in the data file, e.g. in the Velocity or Bonds section. This is
+also done for molecule IDs, if the atom style does support molecule
+IDs or they are enabled via fix property/atom.
+
+If *IDoffset* is specified, then *IDoffset* is a numeric value is
+given, e.g. 1000, so that an atom-ID = M in the data file becomes
+atom-ID = 1000+M. For systems with enabled molecule IDs, another
+numerical argument *MOLoffset* is required representing the equivalent
+offset for molecule IDs.
+
+If *merge* is specified, the data file atoms are added to the current
+system without changing their IDs.  They are assumed to merge (without
+duplication) with the currently defined atoms.  It is up to you to
+ensure there are no multiply defined atom IDs, as LAMMPS only performs
+an incomplete check that this is the case by ensuring the resulting
+max atom-ID >= the number of atoms. For molecule IDs, there is no
+check done at all.
 
 The *offset* and *shift* keywords can only be used if the *add*
 keyword is also specified.
diff --git a/src/read_data.cpp b/src/read_data.cpp
index b34dac54eb..46bd4ba76c 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -639,6 +639,10 @@ void ReadData::command(int narg, char **arg)
           error->all(FLERR,"Read_data subsequent file cannot switch to restricted triclinic");
         if (xy != domain->xy || xz != domain->xz || yz != domain->yz)
           error->all(FLERR,"Read_data subsequent file tilt factors must be same as first file");
+        
+      } else {
+        if (domain->triclinic)
+          error->all(FLERR,"Read_data subsequent file cannot switch to orthogonal");
       }
       
       double oldboxlo[3] = {domain->boxlo[0], domain->boxlo[1], domain->boxlo[2]};

From c172dceb9f74b01929ffccdb2e38f5d6a7edc8e3 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Tue, 5 Dec 2023 16:05:07 -0700
Subject: [PATCH 046/149] white space update

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

diff --git a/src/read_data.cpp b/src/read_data.cpp
index c038d463e8..dc3949ea56 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -639,7 +639,7 @@ void ReadData::command(int narg, char **arg)
           error->all(FLERR,"Read_data subsequent file cannot switch to restricted triclinic");
         if (xy != domain->xy || xz != domain->xz || yz != domain->yz)
           error->all(FLERR,"Read_data subsequent file tilt factors must be same as first file");
-        
+
       } else {
         if (domain->triclinic)
           error->all(FLERR,"Read_data subsequent file cannot switch to orthogonal");

From 58787ddecd6ba520004dc7a4ddc1b937cbbd5c5c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 6 Dec 2023 07:36:29 -0500
Subject: [PATCH 047/149] make 2d system box center on 0.0

---
 examples/voronoi/in.voronoi.2d                |  30 ++--
 examples/voronoi/in.voronoi.data              |  38 ++--
 .../voronoi/log.27Nov18.voronoi.data.g++.1    | 170 ------------------
 .../voronoi/log.27Nov18.voronoi.data.g++.4    | 170 ------------------
 ...i.2d.g++.1 => log.6Dec23.voronoi.2d.g++.1} |  90 +++++-----
 ...i.2d.g++.4 => log.6Dec23.voronoi.2d.g++.4} |  92 +++++-----
 .../voronoi/log.6Dec23.voronoi.data.g++.1     | 168 +++++++++++++++++
 .../voronoi/log.6Dec23.voronoi.data.g++.4     | 168 +++++++++++++++++
 8 files changed, 465 insertions(+), 461 deletions(-)
 delete mode 100644 examples/voronoi/log.27Nov18.voronoi.data.g++.1
 delete mode 100644 examples/voronoi/log.27Nov18.voronoi.data.g++.4
 rename examples/voronoi/{log.27Nov18.voronoi.2d.g++.1 => log.6Dec23.voronoi.2d.g++.1} (53%)
 rename examples/voronoi/{log.27Nov18.voronoi.2d.g++.4 => log.6Dec23.voronoi.2d.g++.4} (51%)
 create mode 100644 examples/voronoi/log.6Dec23.voronoi.data.g++.1
 create mode 100644 examples/voronoi/log.6Dec23.voronoi.data.g++.4

diff --git a/examples/voronoi/in.voronoi.2d b/examples/voronoi/in.voronoi.2d
index 74bde73f1b..25628bd19a 100644
--- a/examples/voronoi/in.voronoi.2d
+++ b/examples/voronoi/in.voronoi.2d
@@ -7,46 +7,46 @@ variable        len equal 4.0
 variable        lenz equal 10.0
 
 dimension       2
-units		metal
-boundary	p p p
+units           metal
+boundary        p p p
 
 #lattice         sq 1.0 origin 0.5 0.5 0.0
 lattice         hex 1.0 origin 0.5 0.5 0.0
 
-atom_style	atomic
+atom_style      atomic
 
-region          box block 0 ${len}  0 ${len} 0.0 ${lenz}
+region          box block 0 ${len}  0 ${len} -0.5 0.5
 region          atoms block 0 ${len}  0 ${len} 0.0 0.0
 create_box      1 box
 create_atoms    1 region atoms
 
-mass 		1 1.0
+mass            1 1.0
 
 pair_style      lj/cut ${rcut}
 pair_coeff      1 1 0.0 1.0 
 
-neighbor	${rskin} nsq
+neighbor        ${rskin} nsq
 
 # set the minimum communication cut-off 
 comm_modify     cutoff ${rcomm}
 
-compute 	v1 all voronoi/atom neighbors yes
-compute 	volvor all reduce sum c_v1[1]
-variable 	volsys equal lz*lx*ly
-variable 	err equal c_volvor-v_volsys
-thermo_style 	custom c_volvor v_volsys vol v_err
-thermo 		1
+compute         v1 all voronoi/atom neighbors yes
+compute         volvor all reduce sum c_v1[1]
+variable        volsys equal lz*lx*ly
+variable        err equal c_volvor-v_volsys
+thermo_style    custom c_volvor v_volsys vol v_err
+thermo          1
 
 #
 # TEST 1: Volume check for 2d bulk system
 #
 
-run  		0
+run             0
 
 #
 # TEST 2: Volume check for 2d finite system
 #         add margins in x and y directions
 #
 
-change_box 	all boundary f f p
-run  		0
+change_box      all boundary f f p
+run             0
diff --git a/examples/voronoi/in.voronoi.data b/examples/voronoi/in.voronoi.data
index e5d925c498..cbcc530649 100644
--- a/examples/voronoi/in.voronoi.data
+++ b/examples/voronoi/in.voronoi.data
@@ -4,24 +4,24 @@ variable        len equal 4.0
 variable        lenz equal 10.0
 
 dimension       2
-units		metal
-boundary	f f p
+units           metal
+boundary        f f p
 
 lattice         hex 1.0 origin 0.25 0.25 0.0
 
-atom_style	atomic
+atom_style      atomic
 
-region          box block 0 ${len}  0 ${len} 0.0 ${lenz}
+region          box block 0 ${len}  0 ${len} -0.5 0.5
 region          atoms block 0 ${len}  0 ${len} 0.0 0.0
 create_box      1 box
 create_atoms    1 region atoms
 
-mass 		1 1.0
+mass            1 1.0
 
 pair_style      lj/cut 2.5
 pair_coeff      1 1 0.0 1.0 
 
-neighbor	1.0 nsq
+neighbor        1.0 nsq
 
 #
 # TEST 1: 
@@ -30,11 +30,11 @@ neighbor	1.0 nsq
 # This compute voronoi generates all three 
 # types of quantity: per-atom, local, and global
 
-compute 	v1 all voronoi/atom neighbors yes edge_histo 6
+compute         v1 all voronoi/atom neighbors yes edge_histo 6
 
 # write voronoi per-atom quantities to a file
 
-dump    	dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
+dump            dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
 
 # writing voronoi local quantities to a file
 
@@ -42,17 +42,17 @@ dump            dlocal all local  1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3]
 
 # sum up a voronoi per-atom quantity
 
-compute 	volvor all reduce sum c_v1[1]
+compute         volvor all reduce sum c_v1[1]
 
-variable 	volsys equal lz*lx*ly
-variable 	err equal c_volvor-v_volsys
+variable        volsys equal lz*lx*ly
+variable        err equal c_volvor-v_volsys
 
 # output voronoi global quantities
 
-thermo_style 	custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
-thermo 		1
+thermo_style    custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
+thermo          1
 
-run  		0
+run             0
 
 uncompute       v1
 uncompute       volvor
@@ -65,7 +65,7 @@ undump          dlocal
 
 # This compute voronoi generates peratom and local and global quantities
 
-compute 	v2 all voronoi/atom neighbors yes edge_histo 6
+compute         v2 all voronoi/atom neighbors yes edge_histo 6
 
 # write voronoi local quantities to a file
 
@@ -73,11 +73,11 @@ dump            d2 all local  1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3]
 
 # sum up a voronoi local quantity
 
-compute 	sumarea all reduce sum c_v2[3] inputs local
+compute         sumarea all reduce sum c_v2[3] inputs local
 
 # output voronoi global quantities
 
-thermo_style 	custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7]
-thermo 		1
+thermo_style    custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7]
+thermo          1
 
-run  		0
+run             0
diff --git a/examples/voronoi/log.27Nov18.voronoi.data.g++.1 b/examples/voronoi/log.27Nov18.voronoi.data.g++.1
deleted file mode 100644
index 04bc629d87..0000000000
--- a/examples/voronoi/log.27Nov18.voronoi.data.g++.1
+++ /dev/null
@@ -1,170 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# Exercise different output data options
-
-variable        len equal 4.0
-variable        lenz equal 10.0
-
-dimension       2
-units		metal
-boundary	f f p
-
-lattice         hex 1.0 origin 0.25 0.25 0.0
-Lattice spacing in x,y,z = 1 1.73205 1
-
-atom_style	atomic
-
-region          box block 0 ${len}  0 ${len} 0.0 ${lenz}
-region          box block 0 4  0 ${len} 0.0 ${lenz}
-region          box block 0 4  0 4 0.0 ${lenz}
-region          box block 0 4  0 4 0.0 10
-region          atoms block 0 ${len}  0 ${len} 0.0 0.0
-region          atoms block 0 4  0 ${len} 0.0 0.0
-region          atoms block 0 4  0 4 0.0 0.0
-create_box      1 box
-Created orthogonal box = (0 0 0) to (4 6.9282 10)
-  1 by 1 by 1 MPI processor grid
-create_atoms    1 region atoms
-Created 32 atoms
-  Time spent = 0.000315666 secs
-
-mass 		1 1.0
-
-pair_style      lj/cut 2.5
-pair_coeff      1 1 0.0 1.0
-
-neighbor	1.0 nsq
-
-#
-# TEST 1:
-#
-
-# This compute voronoi generates all three
-# types of quantity: per-atom, local, and global
-
-compute 	v1 all voronoi/atom neighbors yes edge_histo 6
-
-# write voronoi per-atom quantities to a file
-
-dump    	dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
-
-# writing voronoi local quantities to a file
-
-dump            dlocal all local  1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3]
-
-# sum up a voronoi per-atom quantity
-
-compute 	volvor all reduce sum c_v1[1]
-
-variable 	volsys equal lz*lx*ly
-variable 	err equal c_volvor-v_volsys
-
-# output voronoi global quantities
-
-thermo_style 	custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
-thermo 		1
-
-run  		0
-WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 3.5
-  ghost atom cutoff = 3.5
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/nsq/newton
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 10.04 | 10.04 | 10.04 Mbytes
-c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 
-   277.12813    277.12813    27.712813 3.9790393e-13            0          186           12           36            0 
-Loop time of 7.15256e-07 on 1 procs for 0 steps with 32 atoms
-
-0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0          | 0          | 0          |   0.0 |  0.00
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 7.153e-07  |            |       |100.00
-
-Nlocal:    32 ave 32 max 32 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:    325 ave 325 max 325 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 325
-Ave neighs/atom = 10.1562
-Neighbor list builds = 0
-Dangerous builds = 0
-
-uncompute       v1
-uncompute       volvor
-undump          dperatom
-undump          dlocal
-
-#
-# TEST 2:
-#
-
-# This compute voronoi generates
-# local and global quantities, but
-# not per-atom quantities
-
-compute 	v2 all voronoi/atom neighbors yes edge_histo 6 peratom no
-
-# write voronoi local quantities to a file
-
-dump            d2 all local  1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3]
-
-# sum up a voronoi local quantity
-
-compute 	sumarea all reduce sum c_v2[3]
-
-# output voronoi global quantities
-
-thermo_style 	custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7]
-thermo 		1
-
-run  		0
-WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
-Per MPI rank memory allocation (min/avg/max) = 8.787 | 8.787 | 8.787 Mbytes
-c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] 
-   1215.0706            0          186           12           36            0 
-Loop time of 7.15256e-07 on 1 procs for 0 steps with 32 atoms
-
-139.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0          | 0          | 0          |   0.0 |  0.00
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 7.153e-07  |            |       |100.00
-
-Nlocal:    32 ave 32 max 32 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:    325 ave 325 max 325 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 325
-Ave neighs/atom = 10.1562
-Neighbor list builds = 0
-Dangerous builds = 0
-
-
-
-Total wall time: 0:00:00
diff --git a/examples/voronoi/log.27Nov18.voronoi.data.g++.4 b/examples/voronoi/log.27Nov18.voronoi.data.g++.4
deleted file mode 100644
index be028e4d2f..0000000000
--- a/examples/voronoi/log.27Nov18.voronoi.data.g++.4
+++ /dev/null
@@ -1,170 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# Exercise different output data options
-
-variable        len equal 4.0
-variable        lenz equal 10.0
-
-dimension       2
-units		metal
-boundary	f f p
-
-lattice         hex 1.0 origin 0.25 0.25 0.0
-Lattice spacing in x,y,z = 1 1.73205 1
-
-atom_style	atomic
-
-region          box block 0 ${len}  0 ${len} 0.0 ${lenz}
-region          box block 0 4  0 ${len} 0.0 ${lenz}
-region          box block 0 4  0 4 0.0 ${lenz}
-region          box block 0 4  0 4 0.0 10
-region          atoms block 0 ${len}  0 ${len} 0.0 0.0
-region          atoms block 0 4  0 ${len} 0.0 0.0
-region          atoms block 0 4  0 4 0.0 0.0
-create_box      1 box
-Created orthogonal box = (0 0 0) to (4 6.9282 10)
-  2 by 2 by 1 MPI processor grid
-create_atoms    1 region atoms
-Created 32 atoms
-  Time spent = 0.000311136 secs
-
-mass 		1 1.0
-
-pair_style      lj/cut 2.5
-pair_coeff      1 1 0.0 1.0
-
-neighbor	1.0 nsq
-
-#
-# TEST 1:
-#
-
-# This compute voronoi generates all three
-# types of quantity: per-atom, local, and global
-
-compute 	v1 all voronoi/atom neighbors yes edge_histo 6
-
-# write voronoi per-atom quantities to a file
-
-dump    	dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
-
-# writing voronoi local quantities to a file
-
-dump            dlocal all local  1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3]
-
-# sum up a voronoi per-atom quantity
-
-compute 	volvor all reduce sum c_v1[1]
-
-variable 	volsys equal lz*lx*ly
-variable 	err equal c_volvor-v_volsys
-
-# output voronoi global quantities
-
-thermo_style 	custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
-thermo 		1
-
-run  		0
-WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 3.5
-  ghost atom cutoff = 3.5
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/nsq/newton
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 9.922 | 9.922 | 9.922 Mbytes
-c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 
-   277.12813    277.12813    27.712813 3.4106051e-13            0          186           12           36            0 
-Loop time of 1.40667e-05 on 4 procs for 0 steps with 32 atoms
-
-46.2% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0          | 0          | 0          |   0.0 |  0.00
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 1.407e-05  |            |       |100.00
-
-Nlocal:    8 ave 8 max 8 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    24 ave 24 max 24 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    81.25 ave 84 max 77 min
-Histogram: 1 0 0 0 1 0 0 0 0 2
-
-Total # of neighbors = 325
-Ave neighs/atom = 10.1562
-Neighbor list builds = 0
-Dangerous builds = 0
-
-uncompute       v1
-uncompute       volvor
-undump          dperatom
-undump          dlocal
-
-#
-# TEST 2:
-#
-
-# This compute voronoi generates
-# local and global quantities, but
-# not per-atom quantities
-
-compute 	v2 all voronoi/atom neighbors yes edge_histo 6 peratom no
-
-# write voronoi local quantities to a file
-
-dump            d2 all local  1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3]
-
-# sum up a voronoi local quantity
-
-compute 	sumarea all reduce sum c_v2[3]
-
-# output voronoi global quantities
-
-thermo_style 	custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7]
-thermo 		1
-
-run  		0
-WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
-Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes
-c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] 
-   1215.0706            0          186           12           36            0 
-Loop time of 2.71797e-05 on 4 procs for 0 steps with 32 atoms
-
-57.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0          | 0          | 0          |   0.0 |  0.00
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 2.718e-05  |            |       |100.00
-
-Nlocal:    8 ave 8 max 8 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    24 ave 24 max 24 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    81.25 ave 84 max 77 min
-Histogram: 1 0 0 0 1 0 0 0 0 2
-
-Total # of neighbors = 325
-Ave neighs/atom = 10.1562
-Neighbor list builds = 0
-Dangerous builds = 0
-
-
-
-Total wall time: 0:00:00
diff --git a/examples/voronoi/log.27Nov18.voronoi.2d.g++.1 b/examples/voronoi/log.6Dec23.voronoi.2d.g++.1
similarity index 53%
rename from examples/voronoi/log.27Nov18.voronoi.2d.g++.1
rename to examples/voronoi/log.6Dec23.voronoi.2d.g++.1
index a591db8b4f..0f1bc89bb9 100644
--- a/examples/voronoi/log.27Nov18.voronoi.2d.g++.1
+++ b/examples/voronoi/log.6Dec23.voronoi.2d.g++.1
@@ -1,4 +1,5 @@
-LAMMPS (27 Nov 2018)
+LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
   using 1 OpenMP thread(s) per MPI task
 # Test volume definitions for 2d and finite systems
 
@@ -9,57 +10,58 @@ variable        len equal 4.0
 variable        lenz equal 10.0
 
 dimension       2
-units		metal
-boundary	p p p
+units           metal
+boundary        p p p
 
 #lattice         sq 1.0 origin 0.5 0.5 0.0
 lattice         hex 1.0 origin 0.5 0.5 0.0
-Lattice spacing in x,y,z = 1 1.73205 1
+Lattice spacing in x,y,z = 1 1.7320508 1
 
-atom_style	atomic
+atom_style      atomic
 
-region          box block 0 ${len}  0 ${len} 0.0 ${lenz}
-region          box block 0 4  0 ${len} 0.0 ${lenz}
-region          box block 0 4  0 4 0.0 ${lenz}
-region          box block 0 4  0 4 0.0 10
+region          box block 0 ${len}  0 ${len} -0.5 0.5
+region          box block 0 4  0 ${len} -0.5 0.5
+region          box block 0 4  0 4 -0.5 0.5
 region          atoms block 0 ${len}  0 ${len} 0.0 0.0
 region          atoms block 0 4  0 ${len} 0.0 0.0
 region          atoms block 0 4  0 4 0.0 0.0
 create_box      1 box
-Created orthogonal box = (0 0 0) to (4 6.9282 10)
+Created orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5)
   1 by 1 by 1 MPI processor grid
 create_atoms    1 region atoms
 Created 32 atoms
-  Time spent = 0.000315905 secs
+  using lattice units in orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5)
+  create_atoms CPU = 0.000 seconds
 
-mass 		1 1.0
+mass            1 1.0
 
 pair_style      lj/cut ${rcut}
 pair_style      lj/cut 10
 pair_coeff      1 1 0.0 1.0
 
-neighbor	${rskin} nsq
-neighbor	2 nsq
+neighbor        ${rskin} nsq
+neighbor        2 nsq
 
 # set the minimum communication cut-off
 comm_modify     cutoff ${rcomm}
 comm_modify     cutoff 20
 
-compute 	v1 all voronoi/atom neighbors yes
-compute 	volvor all reduce sum c_v1[1]
-variable 	volsys equal lz*lx*ly
-variable 	err equal c_volvor-v_volsys
-thermo_style 	custom c_volvor v_volsys vol v_err
-thermo 		1
+compute         v1 all voronoi/atom neighbors yes
+compute         volvor all reduce sum c_v1[1]
+variable        volsys equal lz*lx*ly
+variable        err equal c_volvor-v_volsys
+thermo_style    custom c_volvor v_volsys vol v_err
+thermo          1
 
 #
 # TEST 1: Volume check for 2d bulk system
 #
 
-run  		0
-WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
+run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
+  update: every = 1 steps, delay = 0 steps, check = yes
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 12
   ghost atom cutoff = 20
@@ -69,12 +71,12 @@ Neighbor list info ...
       pair build: half/nsq/newton
       stencil: none
       bin: none
-Per MPI rank memory allocation (min/avg/max) = 3.007 | 3.007 | 3.007 Mbytes
-c_volvor v_volsys Volume v_err 
-   277.12813    277.12813    27.712813 5.6843419e-14 
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 32 atoms
+Per MPI rank memory allocation (min/avg/max) = 3.008 | 3.008 | 3.008 Mbytes
+   c_volvor       v_volsys        Volume         v_err     
+ 27.712813      27.712813      27.712813     -3.5527137e-15
+Loop time of 6.33e-07 on 1 procs for 0 steps with 32 atoms
 
-209.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+316.0% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -84,13 +86,13 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 9.537e-07  |            |       |100.00
+Other   |            | 6.33e-07   |            |       |100.00
 
-Nlocal:    32 ave 32 max 32 min
+Nlocal:             32 ave          32 max          32 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    2415 ave 2415 max 2415 min
+Nghost:           2415 ave        2415 max        2415 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    8256 ave 8256 max 8256 min
+Neighs:           8256 ave        8256 max        8256 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
 Total # of neighbors = 8256
@@ -103,15 +105,17 @@ Dangerous builds = 0
 #         add margins in x and y directions
 #
 
-change_box 	all boundary f f p
-run  		0
-WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
+change_box      all boundary f f p
+Changing box ...
+run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
 Per MPI rank memory allocation (min/avg/max) = 7.688 | 7.688 | 7.688 Mbytes
-c_volvor v_volsys Volume v_err 
-   277.12813    277.12813    27.712813 3.4106051e-13 
-Loop time of 4.76837e-07 on 1 procs for 0 steps with 32 atoms
+   c_volvor       v_volsys        Volume         v_err     
+ 27.712813      27.712813      27.712813      3.5527137e-14
+Loop time of 3.93e-07 on 1 procs for 0 steps with 32 atoms
 
-209.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+254.5% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -121,13 +125,13 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 4.768e-07  |            |       |100.00
+Other   |            | 3.93e-07   |            |       |100.00
 
-Nlocal:    32 ave 32 max 32 min
+Nlocal:             32 ave          32 max          32 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    0 ave 0 max 0 min
+Nghost:              0 ave           0 max           0 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    496 ave 496 max 496 min
+Neighs:            496 ave         496 max         496 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
 Total # of neighbors = 496
diff --git a/examples/voronoi/log.27Nov18.voronoi.2d.g++.4 b/examples/voronoi/log.6Dec23.voronoi.2d.g++.4
similarity index 51%
rename from examples/voronoi/log.27Nov18.voronoi.2d.g++.4
rename to examples/voronoi/log.6Dec23.voronoi.2d.g++.4
index 841f8dcb81..f5a5052c4f 100644
--- a/examples/voronoi/log.27Nov18.voronoi.2d.g++.4
+++ b/examples/voronoi/log.6Dec23.voronoi.2d.g++.4
@@ -1,4 +1,5 @@
-LAMMPS (27 Nov 2018)
+LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
   using 1 OpenMP thread(s) per MPI task
 # Test volume definitions for 2d and finite systems
 
@@ -9,57 +10,58 @@ variable        len equal 4.0
 variable        lenz equal 10.0
 
 dimension       2
-units		metal
-boundary	p p p
+units           metal
+boundary        p p p
 
 #lattice         sq 1.0 origin 0.5 0.5 0.0
 lattice         hex 1.0 origin 0.5 0.5 0.0
-Lattice spacing in x,y,z = 1 1.73205 1
+Lattice spacing in x,y,z = 1 1.7320508 1
 
-atom_style	atomic
+atom_style      atomic
 
-region          box block 0 ${len}  0 ${len} 0.0 ${lenz}
-region          box block 0 4  0 ${len} 0.0 ${lenz}
-region          box block 0 4  0 4 0.0 ${lenz}
-region          box block 0 4  0 4 0.0 10
+region          box block 0 ${len}  0 ${len} -0.5 0.5
+region          box block 0 4  0 ${len} -0.5 0.5
+region          box block 0 4  0 4 -0.5 0.5
 region          atoms block 0 ${len}  0 ${len} 0.0 0.0
 region          atoms block 0 4  0 ${len} 0.0 0.0
 region          atoms block 0 4  0 4 0.0 0.0
 create_box      1 box
-Created orthogonal box = (0 0 0) to (4 6.9282 10)
+Created orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5)
   2 by 2 by 1 MPI processor grid
 create_atoms    1 region atoms
 Created 32 atoms
-  Time spent = 0.000319481 secs
+  using lattice units in orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5)
+  create_atoms CPU = 0.000 seconds
 
-mass 		1 1.0
+mass            1 1.0
 
 pair_style      lj/cut ${rcut}
 pair_style      lj/cut 10
 pair_coeff      1 1 0.0 1.0
 
-neighbor	${rskin} nsq
-neighbor	2 nsq
+neighbor        ${rskin} nsq
+neighbor        2 nsq
 
 # set the minimum communication cut-off
 comm_modify     cutoff ${rcomm}
 comm_modify     cutoff 20
 
-compute 	v1 all voronoi/atom neighbors yes
-compute 	volvor all reduce sum c_v1[1]
-variable 	volsys equal lz*lx*ly
-variable 	err equal c_volvor-v_volsys
-thermo_style 	custom c_volvor v_volsys vol v_err
-thermo 		1
+compute         v1 all voronoi/atom neighbors yes
+compute         volvor all reduce sum c_v1[1]
+variable        volsys equal lz*lx*ly
+variable        err equal c_volvor-v_volsys
+thermo_style    custom c_volvor v_volsys vol v_err
+thermo          1
 
 #
 # TEST 1: Volume check for 2d bulk system
 #
 
-run  		0
-WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
+run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
+  update: every = 1 steps, delay = 0 steps, check = yes
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 12
   ghost atom cutoff = 20
@@ -69,12 +71,12 @@ Neighbor list info ...
       pair build: half/nsq/newton
       stencil: none
       bin: none
-Per MPI rank memory allocation (min/avg/max) = 3.042 | 3.042 | 3.042 Mbytes
-c_volvor v_volsys Volume v_err 
-   277.12813    277.12813    27.712813 5.1159077e-13 
-Loop time of 2.79546e-05 on 4 procs for 0 steps with 32 atoms
+Per MPI rank memory allocation (min/avg/max) = 3.038 | 3.038 | 3.038 Mbytes
+   c_volvor       v_volsys        Volume         v_err     
+ 27.712813      27.712813      27.712813      2.1316282e-14
+Loop time of 2.18725e-06 on 4 procs for 0 steps with 32 atoms
 
-51.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+45.7% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -84,13 +86,13 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 2.795e-05  |            |       |100.00
+Other   |            | 2.187e-06  |            |       |100.00
 
-Nlocal:    8 ave 8 max 8 min
+Nlocal:              8 ave           8 max           8 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2159 ave 2159 max 2159 min
+Nghost:           2159 ave        2159 max        2159 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    2064 ave 2077 max 2051 min
+Neighs:           2064 ave        2077 max        2051 min
 Histogram: 1 0 0 1 0 0 1 0 0 1
 
 Total # of neighbors = 8256
@@ -103,15 +105,17 @@ Dangerous builds = 0
 #         add margins in x and y directions
 #
 
-change_box 	all boundary f f p
-run  		0
-WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
-Per MPI rank memory allocation (min/avg/max) = 7.678 | 7.678 | 7.678 Mbytes
-c_volvor v_volsys Volume v_err 
-   277.12813    277.12813    27.712813 3.4106051e-13 
-Loop time of 1.88947e-05 on 4 procs for 0 steps with 32 atoms
+change_box      all boundary f f p
+Changing box ...
+run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 7.671 | 7.671 | 7.671 Mbytes
+   c_volvor       v_volsys        Volume         v_err     
+ 27.712813      27.712813      27.712813      3.907985e-14 
+Loop time of 2.22e-06 on 4 procs for 0 steps with 32 atoms
 
-47.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+112.6% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -121,13 +125,13 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 1.889e-05  |            |       |100.00
+Other   |            | 2.22e-06   |            |       |100.00
 
-Nlocal:    8 ave 8 max 8 min
+Nlocal:              8 ave           8 max           8 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    24 ave 24 max 24 min
+Nghost:             24 ave          24 max          24 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    124 ave 124 max 124 min
+Neighs:            124 ave         124 max         124 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
 
 Total # of neighbors = 496
diff --git a/examples/voronoi/log.6Dec23.voronoi.data.g++.1 b/examples/voronoi/log.6Dec23.voronoi.data.g++.1
new file mode 100644
index 0000000000..b598b251dc
--- /dev/null
+++ b/examples/voronoi/log.6Dec23.voronoi.data.g++.1
@@ -0,0 +1,168 @@
+LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Exercise different output data options
+
+variable        len equal 4.0
+variable        lenz equal 10.0
+
+dimension       2
+units           metal
+boundary        f f p
+
+lattice         hex 1.0 origin 0.25 0.25 0.0
+Lattice spacing in x,y,z = 1 1.7320508 1
+
+atom_style      atomic
+
+region          box block 0 ${len}  0 ${len} -0.5 0.5
+region          box block 0 4  0 ${len} -0.5 0.5
+region          box block 0 4  0 4 -0.5 0.5
+region          atoms block 0 ${len}  0 ${len} 0.0 0.0
+region          atoms block 0 4  0 ${len} 0.0 0.0
+region          atoms block 0 4  0 4 0.0 0.0
+create_box      1 box
+Created orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 region atoms
+Created 32 atoms
+  using lattice units in orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5)
+  create_atoms CPU = 0.000 seconds
+
+mass            1 1.0
+
+pair_style      lj/cut 2.5
+pair_coeff      1 1 0.0 1.0
+
+neighbor        1.0 nsq
+
+#
+# TEST 1:
+#
+
+# This compute voronoi generates all three
+# types of quantity: per-atom, local, and global
+
+compute         v1 all voronoi/atom neighbors yes edge_histo 6
+
+# write voronoi per-atom quantities to a file
+
+dump            dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
+
+# writing voronoi local quantities to a file
+
+dump            dlocal all local  1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3]
+
+# sum up a voronoi per-atom quantity
+
+compute         volvor all reduce sum c_v1[1]
+
+variable        volsys equal lz*lx*ly
+variable        err equal c_volvor-v_volsys
+
+# output voronoi global quantities
+
+thermo_style    custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
+thermo          1
+
+run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.5
+  ghost atom cutoff = 3.5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/nsq/newton
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 3.03 | 3.03 | 3.03 Mbytes
+   c_volvor       v_volsys        Volume         v_err         c_v1[3]        c_v1[4]        c_v1[5]        c_v1[6]        c_v1[7]    
+ 27.712813      27.712813      27.712813      3.1974423e-14  0              186            12             36             0            
+Loop time of 7.96e-07 on 1 procs for 0 steps with 32 atoms
+
+125.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 7.96e-07   |            |       |100.00
+
+Nlocal:             32 ave          32 max          32 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:            325 ave         325 max         325 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 325
+Ave neighs/atom = 10.15625
+Neighbor list builds = 0
+Dangerous builds = 0
+
+uncompute       v1
+uncompute       volvor
+undump          dperatom
+undump          dlocal
+
+#
+# TEST 2:
+#
+
+# This compute voronoi generates peratom and local and global quantities
+
+compute         v2 all voronoi/atom neighbors yes edge_histo 6
+
+# write voronoi local quantities to a file
+
+dump            d2 all local  1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3]
+
+# sum up a voronoi local quantity
+
+compute         sumarea all reduce sum c_v2[3] inputs local
+
+# output voronoi global quantities
+
+thermo_style    custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7]
+thermo          1
+
+run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.03 | 3.03 | 3.03 Mbytes
+  c_sumarea       c_v2[3]        c_v2[4]        c_v2[5]        c_v2[6]        c_v2[7]    
+ 171.39013      0              186            12             36             0            
+Loop time of 3.74e-07 on 1 procs for 0 steps with 32 atoms
+
+0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.74e-07   |            |       |100.00
+
+Nlocal:             32 ave          32 max          32 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:            325 ave         325 max         325 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 325
+Ave neighs/atom = 10.15625
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/voronoi/log.6Dec23.voronoi.data.g++.4 b/examples/voronoi/log.6Dec23.voronoi.data.g++.4
new file mode 100644
index 0000000000..dc0855c2c7
--- /dev/null
+++ b/examples/voronoi/log.6Dec23.voronoi.data.g++.4
@@ -0,0 +1,168 @@
+LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Exercise different output data options
+
+variable        len equal 4.0
+variable        lenz equal 10.0
+
+dimension       2
+units           metal
+boundary        f f p
+
+lattice         hex 1.0 origin 0.25 0.25 0.0
+Lattice spacing in x,y,z = 1 1.7320508 1
+
+atom_style      atomic
+
+region          box block 0 ${len}  0 ${len} -0.5 0.5
+region          box block 0 4  0 ${len} -0.5 0.5
+region          box block 0 4  0 4 -0.5 0.5
+region          atoms block 0 ${len}  0 ${len} 0.0 0.0
+region          atoms block 0 4  0 ${len} 0.0 0.0
+region          atoms block 0 4  0 4 0.0 0.0
+create_box      1 box
+Created orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5)
+  2 by 2 by 1 MPI processor grid
+create_atoms    1 region atoms
+Created 32 atoms
+  using lattice units in orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5)
+  create_atoms CPU = 0.000 seconds
+
+mass            1 1.0
+
+pair_style      lj/cut 2.5
+pair_coeff      1 1 0.0 1.0
+
+neighbor        1.0 nsq
+
+#
+# TEST 1:
+#
+
+# This compute voronoi generates all three
+# types of quantity: per-atom, local, and global
+
+compute         v1 all voronoi/atom neighbors yes edge_histo 6
+
+# write voronoi per-atom quantities to a file
+
+dump            dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
+
+# writing voronoi local quantities to a file
+
+dump            dlocal all local  1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3]
+
+# sum up a voronoi per-atom quantity
+
+compute         volvor all reduce sum c_v1[1]
+
+variable        volsys equal lz*lx*ly
+variable        err equal c_volvor-v_volsys
+
+# output voronoi global quantities
+
+thermo_style    custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
+thermo          1
+
+run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.5
+  ghost atom cutoff = 3.5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/nsq/newton
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 2.921 | 2.921 | 2.921 Mbytes
+   c_volvor       v_volsys        Volume         v_err         c_v1[3]        c_v1[4]        c_v1[5]        c_v1[6]        c_v1[7]    
+ 27.712813      27.712813      27.712813      3.907985e-14   0              186            12             36             0            
+Loop time of 2.21425e-06 on 4 procs for 0 steps with 32 atoms
+
+45.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.214e-06  |            |       |100.00
+
+Nlocal:              8 ave           8 max           8 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:             24 ave          24 max          24 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:          81.25 ave          84 max          77 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+
+Total # of neighbors = 325
+Ave neighs/atom = 10.15625
+Neighbor list builds = 0
+Dangerous builds = 0
+
+uncompute       v1
+uncompute       volvor
+undump          dperatom
+undump          dlocal
+
+#
+# TEST 2:
+#
+
+# This compute voronoi generates peratom and local and global quantities
+
+compute         v2 all voronoi/atom neighbors yes edge_histo 6
+
+# write voronoi local quantities to a file
+
+dump            d2 all local  1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3]
+
+# sum up a voronoi local quantity
+
+compute         sumarea all reduce sum c_v2[3] inputs local
+
+# output voronoi global quantities
+
+thermo_style    custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7]
+thermo          1
+
+run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 2.921 | 2.921 | 2.921 Mbytes
+  c_sumarea       c_v2[3]        c_v2[4]        c_v2[5]        c_v2[6]        c_v2[7]    
+ 171.39013      0              186            12             36             0            
+Loop time of 1.82375e-06 on 4 procs for 0 steps with 32 atoms
+
+82.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.824e-06  |            |       |100.00
+
+Nlocal:              8 ave           8 max           8 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:             24 ave          24 max          24 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:          81.25 ave          84 max          77 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+
+Total # of neighbors = 325
+Ave neighs/atom = 10.15625
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00

From 8eaaae1e996e65d0a123d98b1932c104b23d7370 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 6 Dec 2023 08:31:41 -0500
Subject: [PATCH 048/149] recenter 2d boxes around 0.0

---
 examples/PACKAGES/flow_gauss/in.GD            |     2 +-
 .../PACKAGES/flow_gauss/log.6Dec23.GD.g++.1   |   941 +
 .../PACKAGES/flow_gauss/log.6Dec23.GD.g++.4   |   941 +
 .../PACKAGES/flow_gauss/log.6Jul17.GD.g++.1   |   909 -
 .../PACKAGES/flow_gauss/log.6Jul17.GD.g++.4   |   909 -
 .../PACKAGES/phonon/2-1D-diatomic/data.pos    |     2 +-
 .../phonon/2-1D-diatomic/log.6Dec23.Ana.g++.1 | 20125 ++++++++++++++++
 .../phonon/2-1D-diatomic/log.6Dec23.Ana.g++.4 | 20125 ++++++++++++++++
 .../PACKAGES/phonon/2-1D-diatomic/log.lammps  | 20088 ---------------
 .../phonon/2-1D-diatomic/phonon.bin.2000000   |   Bin 2196 -> 0 bytes
 .../PACKAGES/phonon/2-1D-diatomic/phonon.log  |   206 -
 11 files changed, 42134 insertions(+), 22114 deletions(-)
 create mode 100644 examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.1
 create mode 100644 examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.4
 delete mode 100644 examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.1
 delete mode 100644 examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.4
 create mode 100644 examples/PACKAGES/phonon/2-1D-diatomic/log.6Dec23.Ana.g++.1
 create mode 100644 examples/PACKAGES/phonon/2-1D-diatomic/log.6Dec23.Ana.g++.4
 delete mode 100644 examples/PACKAGES/phonon/2-1D-diatomic/log.lammps
 delete mode 100644 examples/PACKAGES/phonon/2-1D-diatomic/phonon.bin.2000000
 delete mode 100644 examples/PACKAGES/phonon/2-1D-diatomic/phonon.log

diff --git a/examples/PACKAGES/flow_gauss/in.GD b/examples/PACKAGES/flow_gauss/in.GD
index bcff4d4c57..a22b440eb6 100644
--- a/examples/PACKAGES/flow_gauss/in.GD
+++ b/examples/PACKAGES/flow_gauss/in.GD
@@ -68,7 +68,7 @@ variable        Lx1 equal round(${Lx}/${aWall})*${aWall}
 #create simulation box
 variable        lx2 equal ${Lx1}/2
 variable        ly2 equal ${Ly1}/2
-region          simbox block -${lx2} ${lx2} -${ly2} ${ly2} 0 0.1 units box
+region          simbox block -${lx2} ${lx2} -${ly2} ${ly2} -0.1 0.1 units box
 create_box      2 simbox
 
 #####################################################################
diff --git a/examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.1 b/examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.1
new file mode 100644
index 0000000000..566ef572bc
--- /dev/null
+++ b/examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.1
@@ -0,0 +1,941 @@
+LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+#LAMMPS input script
+#in.GD
+#see README for details
+
+###############################################################################
+#initialize variables
+clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+#frequency for outputting info (timesteps)
+variable        dump_rate       equal 50
+variable        thermo_rate     equal 10
+
+#equilibration time (timesteps)
+variable        equil           equal 1000
+
+#stabilization time (timesteps to reach steady-state)
+variable        stabil          equal 1000
+
+#data collection time (timesteps)
+variable        run             equal 2000
+
+#length of pipe
+variable        L               equal 30
+
+#width of pipe
+variable        d               equal 20
+
+#flux (mass/sigma*tau)
+variable        J               equal 0.1
+
+#simulation box dimensions
+variable        Lx              equal 100
+variable        Ly              equal 40
+
+#bulk fluid density
+variable        dens            equal 0.8
+
+#lattice spacing for wall atoms
+variable        aWall           equal 1.0 #1.7472
+
+#timestep
+variable        ts              equal 0.001
+
+#temperature
+variable        T               equal 2.0
+
+#thermostat damping constant
+variable        tdamp           equal ${ts}*100
+variable        tdamp           equal 0.001*100
+
+units           lj
+dimension       2
+atom_style      atomic
+
+
+###############################################################################
+#create box
+
+#create lattice with the spacing aWall
+variable        rhoWall         equal ${aWall}^(-2)
+variable        rhoWall         equal 1^(-2)
+lattice         sq ${rhoWall}
+lattice         sq 1
+Lattice spacing in x,y,z = 1 1 1
+
+#modify input dimensions to be multiples of aWall
+variable        L1 equal round($L/${aWall})*${aWall}
+variable        L1 equal round(30/${aWall})*${aWall}
+variable        L1 equal round(30/1)*${aWall}
+variable        L1 equal round(30/1)*1
+variable        d1 equal round($d/${aWall})*${aWall}
+variable        d1 equal round(20/${aWall})*${aWall}
+variable        d1 equal round(20/1)*${aWall}
+variable        d1 equal round(20/1)*1
+variable        Ly1 equal round(${Ly}/${aWall})*${aWall}
+variable        Ly1 equal round(40/${aWall})*${aWall}
+variable        Ly1 equal round(40/1)*${aWall}
+variable        Ly1 equal round(40/1)*1
+variable        Lx1 equal round(${Lx}/${aWall})*${aWall}
+variable        Lx1 equal round(100/${aWall})*${aWall}
+variable        Lx1 equal round(100/1)*${aWall}
+variable        Lx1 equal round(100/1)*1
+
+#create simulation box
+variable        lx2 equal ${Lx1}/2
+variable        lx2 equal 100/2
+variable        ly2 equal ${Ly1}/2
+variable        ly2 equal 40/2
+region          simbox block -${lx2} ${lx2} -${ly2} ${ly2} -0.1 0.1 units box
+region          simbox block -50 ${lx2} -${ly2} ${ly2} -0.1 0.1 units box
+region          simbox block -50 50 -${ly2} ${ly2} -0.1 0.1 units box
+region          simbox block -50 50 -20 ${ly2} -0.1 0.1 units box
+region          simbox block -50 50 -20 20 -0.1 0.1 units box
+create_box      2 simbox
+Created orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+  1 by 1 by 1 MPI processor grid
+
+#####################################################################
+#set up potential
+
+mass            1 1.0           #fluid atoms
+mass            2 1.0           #wall atoms
+
+pair_style      lj/cut 2.5
+pair_modify     shift yes
+pair_coeff      1 1 1.0 1.0 2.5
+pair_coeff      1 2 1.0 1.0 1.12246
+pair_coeff      2 2 0.0 0.0
+
+neigh_modify  exclude type 2 2
+
+timestep        ${ts}
+timestep        0.001
+
+#####################################################################
+#create atoms
+
+#create wall atoms everywhere
+create_atoms    2 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+  create_atoms CPU = 0.002 seconds
+
+#define region which is "walled off"
+variable        dhalf equal ${d1}/2
+variable        dhalf equal 20/2
+variable        Lhalf equal ${L1}/2
+variable        Lhalf equal 30/2
+region          walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
+region          walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
+region          walltop block -15 15 ${dhalf} EDGE -0.1 0.1                 units box
+region          walltop block -15 15 10 EDGE -0.1 0.1                 units box
+region          wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
+region          wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
+region          wallbot block -15 15 EDGE -${dhalf} -0.1 0.1                 units box
+region          wallbot block -15 15 EDGE -10 -0.1 0.1                 units box
+region          outsidewall union 2 walltop wallbot side out
+
+#remove wall atoms outside wall region
+group           outside region outsidewall
+3349 atoms in group outside
+delete_atoms    group outside
+Deleted 3349 atoms, new total = 651
+
+#remove wall atoms that aren't on edge of wall region
+variable        x1 equal ${Lhalf}-${aWall}
+variable        x1 equal 15-${aWall}
+variable        x1 equal 15-1
+variable        y1 equal ${dhalf}+${aWall}
+variable        y1 equal 10+${aWall}
+variable        y1 equal 10+1
+region          insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box
+region          insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box
+region          insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box
+region          insideTop block -14 14 11 EDGE -0.1 0.1 units box
+region          insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box
+region          insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box
+region          insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box
+region          insideBot block -14 14 EDGE -11 -0.1 0.1 units box
+region          insideWall union 2 insideTop insideBot
+group           insideWall region insideWall
+551 atoms in group insideWall
+delete_atoms    group insideWall
+Deleted 551 atoms, new total = 100
+
+#define new lattice, to give correct fluid density
+#y lattice const must be a multiple of aWall
+variable        atrue equal ${dens}^(-1/2)
+variable        atrue equal 0.8^(-1/2)
+variable        ay equal round(${atrue}/${aWall})*${aWall}
+variable        ay equal round(1.11803398874989/${aWall})*${aWall}
+variable        ay equal round(1.11803398874989/1)*${aWall}
+variable        ay equal round(1.11803398874989/1)*1
+
+#choose x lattice const to give correct density
+variable        ax equal (${ay}*${dens})^(-1)
+variable        ax equal (1*${dens})^(-1)
+variable        ax equal (1*0.8)^(-1)
+
+#change Lx to be multiple of ax
+variable        Lx1 equal round(${Lx}/${ax})*${ax}
+variable        Lx1 equal round(100/${ax})*${ax}
+variable        Lx1 equal round(100/1.25)*${ax}
+variable        Lx1 equal round(100/1.25)*1.25
+variable        lx2 equal ${Lx1}/2
+variable        lx2 equal 100/2
+change_box      all x final -${lx2} ${lx2} units box
+change_box      all x final -50 ${lx2} units box
+change_box      all x final -50 50 units box
+Changing box ...
+  orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+
+#define new lattice
+lattice         custom ${dens}                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+lattice         custom 0.8                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+Lattice spacing in x,y,z = 1.25 1 1
+
+#fill in rest of box with bulk particles
+variable        delta equal 0.001
+variable        Ldelt equal ${Lhalf}+${delta}
+variable        Ldelt equal 15+${delta}
+variable        Ldelt equal 15+0.001
+variable        dDelt equal ${dhalf}-${delta}
+variable        dDelt equal 10-${delta}
+variable        dDelt equal 10-0.001
+region          left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box
+region          left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box
+region          right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box
+region          right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box
+region          pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1                 units box
+
+region          bulk union 3 left pipe right
+create_atoms    1 region bulk
+Created 2675 atoms
+  using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+  create_atoms CPU = 0.002 seconds
+
+group           bulk type 1
+2675 atoms in group bulk
+group           wall type 2
+100 atoms in group wall
+
+#remove atoms that are too close to wall
+delete_atoms    overlap 0.9 bulk wall
+System init for delete_atoms ...
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 72 29 1
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) command delete_atoms, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/2d
+      bin: standard
+  (2) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Deleted 0 atoms, new total = 2775
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+neigh_modify    exclude group wall wall
+
+velocity        bulk create $T 78915 dist gaussian rot yes mom yes loop geom
+velocity        bulk create 2 78915 dist gaussian rot yes mom yes loop geom
+
+#####################################################################
+#set up PUT
+#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172
+
+#average number of particles per box, Evans and Morriss used 2.0
+variable        NperBox equal 8.0
+
+#calculate box sizes
+variable        boxSide equal sqrt(${NperBox}/${dens})
+variable        boxSide equal sqrt(8/${dens})
+variable        boxSide equal sqrt(8/0.8)
+variable        nX equal round(lx/${boxSide})
+variable        nX equal round(lx/3.16227766016838)
+variable        nY equal round(ly/${boxSide})
+variable        nY equal round(ly/3.16227766016838)
+variable        dX equal lx/${nX}
+variable        dX equal lx/32
+variable        dY equal ly/${nY}
+variable        dY equal ly/13
+
+#temperature of fluid (excluding wall)
+compute         myT bulk temp
+
+#profile-unbiased temperature of fluid
+compute         myTp bulk temp/profile 1 1 0 xy ${nX} ${nY}
+compute         myTp bulk temp/profile 1 1 0 xy 32 ${nY}
+compute         myTp bulk temp/profile 1 1 0 xy 32 13
+
+#thermo setup
+thermo          ${thermo_rate}
+thermo          10
+thermo_style    custom step c_myT c_myTp etotal press
+
+#dump initial configuration
+# dump            55 all custom 1 all.init.lammpstrj id type x y z vx vy vz
+# dump            56 wall custom 1 wall.init.lammpstrj id type x y z
+# dump_modify     55 sort id
+# dump_modify     56 sort id
+run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 72 29 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+         0   2              2.054601       0.77892922     7.3417096    
+Loop time of 6.85e-07 on 1 procs for 0 steps with 2775 atoms
+
+146.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 6.85e-07   |            |       |100.00
+
+Nlocal:           2775 ave        2775 max        2775 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            510 ave         510 max         510 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          26406 ave       26406 max       26406 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 26406
+Ave neighs/atom = 9.5156757
+Neighbor list builds = 0
+Dangerous builds = 0
+# undump          55
+# undump          56
+
+#####################################################################
+#equilibrate without GD
+
+fix             nvt bulk nvt temp $T $T ${tdamp}
+fix             nvt bulk nvt temp 2 $T ${tdamp}
+fix             nvt bulk nvt temp 2 2 ${tdamp}
+fix             nvt bulk nvt temp 2 2 0.1
+fix_modify      nvt temp myTp
+WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1391)
+fix             2 bulk enforce2d
+
+run             ${equil}
+run             1000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+         0   2              2.054601       0.77892922     7.3417096    
+        10   1.9173668      1.9381538      0.77877698     7.6702283    
+        20   1.7033651      1.6967466      0.7798044      8.5615039    
+        30   1.5026644      1.4718046      0.78461914     9.4308883    
+        40   1.4881235      1.4586031      0.79494919     9.6135307    
+        50   1.6193439      1.6144665      0.81119835     9.2594114    
+        60   1.7405127      1.7576881      0.82966956     8.9525458    
+        70   1.7758506      1.7999706      0.84538866     8.9719793    
+        80   1.7574736      1.7806782      0.85780732     9.1938511    
+        90   1.7492232      1.7720284      0.86895259     9.3714617    
+       100   1.7800292      1.807315       0.88044504     9.3874107    
+       110   1.8442295      1.878681       0.89278276     9.2585436    
+       120   1.9193695      1.9667163      0.90556381     9.0683654    
+       130   1.9885753      2.0478097      0.91782871     8.8815507    
+       140   2.04662        2.1105827      0.92850319     8.718882     
+       150   2.0957046      2.1672706      0.93677238     8.5718869    
+       160   2.144595       2.2210801      0.94188484     8.4089161    
+       170   2.1802133      2.2626399      0.9429713      8.2775682    
+       180   2.1868284      2.2696504      0.93931537     8.2321283    
+       190   2.1838369      2.2706873      0.93069783     8.1970105    
+       200   2.1943436      2.2865542      0.91717737     8.0854148    
+       210   2.2029439      2.2912731      0.89906796     7.9589187    
+       220   2.1891494      2.2768232      0.87764254     7.9016509    
+       230   2.1677848      2.2493747      0.85497463     7.8690125    
+       240   2.156695       2.2377486      0.83255207     7.8020978    
+       250   2.142758       2.2237662      0.81090722     7.7510242    
+       260   2.1177881      2.1967699      0.79016944     7.7477503    
+       270   2.0862408      2.1669583      0.77040874     7.7740216    
+       280   2.0676515      2.1446262      0.75157955     7.7544068    
+       290   2.0645498      2.1425534      0.73343008     7.6746729    
+       300   2.0563664      2.1358776      0.71562279     7.6114783    
+       310   2.0390115      2.1198472      0.69809211     7.581719     
+       320   2.0209035      2.1063385      0.68093855     7.5540946    
+       330   2.012488       2.1037583      0.66418283     7.4896097    
+       340   2.0166095      2.1094212      0.64762479     7.3779677    
+       350   2.0172861      2.1072653      0.63109595     7.2807114    
+       360   2.0065768      2.0803788      0.6147802      7.2283814    
+       370   1.9970858      2.0639903      0.59905362     7.1747592    
+       380   1.9925189      2.056563       0.58395055     7.103506     
+       390   1.9935388      2.0546596      0.56945318     7.010305     
+       400   2.0020199      2.0632095      0.55532013     6.8883647    
+       410   2.009157       2.0732883      0.54128082     6.771521     
+       420   2.0081687      2.0785184      0.52711525     6.6868076    
+       430   1.9990498      2.0705469      0.51283203     6.6343482    
+       440   1.9891528      2.0586814      0.4986104      6.5888679    
+       450   1.9829175      2.0465778      0.4846738      6.5332233    
+       460   1.9745599      2.031067       0.4711878      6.4903915    
+       470   1.9581101      2.006674       0.45837961     6.4836654    
+       480   1.9367964      1.9732882      0.44656667     6.501731     
+       490   1.9258333      1.9561395      0.43605676     6.4879447    
+       500   1.9287         1.9571319      0.42678362     6.4296036    
+       510   1.9274696      1.9569118      0.41856553     6.3949919    
+       520   1.9100149      1.9392424      0.41134511     6.4307452    
+       530   1.8827127      1.9059412      0.40536565     6.5126603    
+       540   1.8660696      1.8912024      0.40096324     6.5610607    
+       550   1.8701883      1.9043254      0.3982457      6.536251     
+       560   1.8842923      1.9289528      0.39698123     6.4785367    
+       570   1.8906147      1.9462124      0.39684504     6.4547374    
+       580   1.8895472      1.9472747      0.39763233     6.4630103    
+       590   1.895375       1.9551336      0.39926725     6.449517     
+       600   1.9115711      1.9737109      0.40163655     6.3995241    
+       610   1.92823        1.9851787      0.404506       6.3499339    
+       620   1.9360678      1.9889572      0.40767569     6.3367514    
+       630   1.9346853      1.9836719      0.41105958     6.3637995    
+       640   1.9266095      1.9757908      0.41472954     6.4212842    
+       650   1.9213863      1.9719496      0.41879537     6.4707692    
+       660   1.922962       1.9702923      0.42332926     6.4949933    
+       670   1.9238956      1.9707534      0.42836303     6.5212631    
+       680   1.9212675      1.9740379      0.43388709     6.5608915    
+       690   1.9210314      1.976311       0.43982007     6.5904702    
+       700   1.928081       1.9868449      0.44610463     6.5915021    
+       710   1.9428895      2.0044235      0.45257857     6.5616141    
+       720   1.9554783      2.0176139      0.45898384     6.5367529    
+       730   1.969838       2.0327907      0.46505662     6.5017635    
+       740   1.9840204      2.0467126      0.47058703     6.4649226    
+       750   1.9946633      2.0526929      0.47535832     6.4399342    
+       760   2.0018048      2.0535606      0.47924291     6.4280737    
+       770   1.9991703      2.0483426      0.48222842     6.4537535    
+       780   1.9850797      2.0312444      0.48443072     6.5234271    
+       790   1.9691589      2.0154006      0.4861158      6.5995894    
+       800   1.9612641      2.0031407      0.48754831     6.6430968    
+       810   1.9637155      2.0074142      0.48891261     6.6444644    
+       820   1.9691691      2.0110229      0.49018604     6.6304512    
+       830   1.9763962      2.0190998      0.49130448     6.6060594    
+       840   1.9908278      2.0352615      0.49213189     6.5510683    
+       850   2.0105715      2.0558403      0.49238435     6.4743276    
+       860   2.0227982      2.0645732      0.49173076     6.4260863    
+       870   2.015555       2.064081       0.48998228     6.4528588    
+       880   1.9889672      2.0320831      0.48722022     6.5532269    
+       890   1.9632172      2.0025881      0.48392295     6.6494723    
+       900   1.9527429      1.9887196      0.48054642     6.6846937    
+       910   1.9567815      1.9953408      0.47726539     6.6606541    
+       920   1.9666996      2.0084955      0.47397593     6.6100666    
+       930   1.9702885      2.014774       0.47048741     6.5805871    
+       940   1.9661802      2.0116846      0.46671831     6.579539     
+       950   1.9576953      1.9960728      0.46273983     6.5967841    
+       960   1.9428073      1.9802284      0.45879028     6.6395002    
+       970   1.9256011      1.9584581      0.45515059     6.6916425    
+       980   1.913512       1.9478848      0.45214528     6.7233279    
+       990   1.9174938      1.9449699      0.44994026     6.6943867    
+      1000   1.9365527      1.9663901      0.44852349     6.6101761    
+Loop time of 0.324261 on 1 procs for 1000 steps with 2775 atoms
+
+Performance: 266452.077 tau/day, 3083.936 timesteps/s, 8.558 Matom-step/s
+99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.19361    | 0.19361    | 0.19361    |   0.0 | 59.71
+Neigh   | 0.025544   | 0.025544   | 0.025544   |   0.0 |  7.88
+Comm    | 0.0023292  | 0.0023292  | 0.0023292  |   0.0 |  0.72
+Output  | 0.0046269  | 0.0046269  | 0.0046269  |   0.0 |  1.43
+Modify  | 0.092779   | 0.092779   | 0.092779   |   0.0 | 28.61
+Other   |            | 0.005374   |            |       |  1.66
+
+Nlocal:           2775 ave        2775 max        2775 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            527 ave         527 max         527 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          24332 ave       24332 max       24332 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 24332
+Ave neighs/atom = 8.7682883
+Neighbor list builds = 38
+Dangerous builds = 0
+
+#####################################################################
+#initialize the COM velocity and run to achieve steady-state
+
+#calculate velocity to add: V=J/rho_total
+variable        Vadd            equal $J*lx*ly/count(bulk)
+variable        Vadd            equal 0.1*lx*ly/count(bulk)
+
+#first remove any COM velocity, then add back the streaming velocity
+velocity        bulk zero linear
+velocity        bulk set ${Vadd} 0.0 0.0 units box sum yes mom no
+velocity        bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no
+
+fix             GD bulk flow/gauss 1 0 0 #energy yes
+#fix_modify     GD energy yes
+
+run             ${stabil}
+run             1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Gaussian dynamics package: doi:10.1021/acs.jpcb.6b09387
+
+@Article{strong_water_2017,
+title = {The Dynamics of Water in Porous Two-Dimensional Crystals},
+volume = {121},
+number = {1},
+url = {https://doi.org/10.1021/acs.jpcb.6b09387},
+doi = {10.1021/acs.jpcb.6b09387},
+urldate = {2016-12-07},
+journal = {J.~Phys.\ Chem.~B},
+author = {Strong, Steven E. and Eaves, Joel D.},
+year = {2017},
+pages = {189--207}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+      1000   1.9477212      1.9663901      0.45928547     6.6176422    
+      1010   1.9617328      1.9828061      0.45840963     6.555968     
+      1020   1.9570976      1.9825696      0.45782895     6.5690613    
+      1030   1.9356292      1.9690101      0.45753984     6.6493822    
+      1040   1.9174914      1.9448868      0.4577768      6.7171474    
+      1050   1.9202482      1.9432766      0.4588733      6.7039634    
+      1060   1.9419998      1.9718217      0.46086407     6.617366     
+      1070   1.9666048      1.996346       0.46339522     6.5207175    
+      1080   1.9775489      2.0078489      0.46608862     6.4794239    
+      1090   1.9725172      2.0005028      0.46876174     6.5044299    
+      1100   1.9659582      1.9931537      0.47147394     6.5409107    
+      1110   1.9670607      1.9965504      0.47432892     6.5527414    
+      1120   1.9716302      1.9984924      0.47732198     6.5530022    
+      1130   1.9752703      2.0057031      0.48043914     6.5579379    
+      1140   1.976368       2.0061152      0.48358744     6.5719123    
+      1150   1.9748014      2.0056689      0.48673155     6.5957896    
+      1160   1.9729115      2.0036854      0.48986563     6.6200102    
+      1170   1.9702742      2.0016461      0.49302426     6.6455948    
+      1180   1.9680418      1.9978705      0.49625385     6.6697165    
+      1190   1.9640159      1.9937501      0.49962311     6.7004634    
+      1200   1.9616719      1.9932085      0.50320747     6.7253219    
+      1210   1.9658831      1.9985624      0.50702861     6.7242078    
+      1220   1.9790884      2.0132679      0.51100573     6.688483     
+      1230   1.9946749      2.0324782      0.51491484     6.6422423    
+      1240   2.0039182      2.0484588      0.5184382      6.6190292    
+      1250   2.0033685      2.0545791      0.52130299     6.6322608    
+      1260   1.9991533      2.0533011      0.52339221     6.6590872    
+      1270   1.9969511      2.0571182      0.5246505      6.6789676    
+      1280   1.9911353      2.0488281      0.52501304     6.7125634    
+      1290   1.9712819      2.0209437      0.52460315     6.7967237    
+      1300   1.9486195      1.9967749      0.5238106      6.886265     
+      1310   1.951612       2.0051749      0.52294383     6.8723332    
+      1320   1.9800953      2.0397207      0.52186525     6.7537937    
+      1330   2.0084961      2.0723584      0.52001894     6.6279995    
+      1340   2.021654       2.085105       0.51675149     6.554461     
+      1350   2.0193685      2.0672662      0.5117514      6.5349176    
+      1360   2.0084017      2.0471065      0.50518646     6.5453141    
+      1370   1.994978       2.030683       0.49737164     6.5627932    
+      1380   1.9781978      2.0044236      0.48871071     6.5903683    
+      1390   1.9572368      1.9833426      0.47978207     6.6326472    
+      1400   1.9400481      1.956474       0.47117436     6.6600696    
+      1410   1.9380218      1.9552501      0.46336325     6.6314231    
+      1420   1.9494747      1.9681145      0.45642218     6.5527615    
+      1430   1.9610978      1.9824506      0.4501938      6.4763851    
+      1440   1.9639503      1.9890985      0.44452289     6.4375535    
+      1450   1.9560428      1.9821594      0.43936988     6.4453654    
+      1460   1.9399344      1.9627639      0.43486138     6.488055     
+      1470   1.9247229      1.9440629      0.43123378     6.5292381    
+      1480   1.9213375      1.9369273      0.42866841     6.5271097    
+      1490   1.9265729      1.9383637      0.42719968     6.4940959    
+      1500   1.930987       1.9416689      0.4267225      6.4673585    
+      1510   1.9303444      1.9418498      0.42714462     6.4648027    
+      1520   1.9258423      1.940384       0.42844066     6.4834098    
+      1530   1.9131202      1.9296653      0.4306338      6.5390881    
+      1540   1.8990016      1.9101025      0.43386405     6.6052091    
+      1550   1.9012878      1.9120047      0.43834036     6.6147792    
+      1560   1.9153287      1.9388751      0.44404054     6.5851781    
+      1570   1.9266928      1.9596147      0.45057056     6.5705776    
+      1580   1.9358289      1.9745564      0.45744022     6.5674622    
+      1590   1.9415248      1.9818707      0.46425451     6.5778534    
+      1600   1.9466876      1.98498        0.47075833     6.5878483    
+      1610   1.9557175      1.9930268      0.47674103     6.5777205    
+      1620   1.9712902      2.0112337      0.48200984     6.5367922    
+      1630   1.9900646      2.0303946      0.48631888     6.4790095    
+      1640   1.9960901      2.039173       0.48947508     6.4661574    
+      1650   1.9879046      2.0329046      0.49151173     6.504063     
+      1660   1.9832967      2.0325843      0.49266284     6.5255647    
+      1670   1.9875656      2.034783       0.49313513     6.5093662    
+      1680   1.9967654      2.0492931      0.49299896     6.4699787    
+      1690   2.0025957      2.0532539      0.49216931     6.4389613    
+      1700   2.0022202      2.0424508      0.49070612     6.4276702    
+      1710   2.0083188      2.0437945      0.48879489     6.3909243    
+      1720   2.0178792      2.0439212      0.48646135     6.3411063    
+      1730   2.0210944      2.0444299      0.48367905     6.3141106    
+      1740   2.0170566      2.0337564      0.48044951     6.3158785    
+      1750   2.0099049      2.0231598      0.47693196     6.3313851    
+      1760   1.9990395      2.0132651      0.47329842     6.3631889    
+      1770   1.9823237      1.9969291      0.46970233     6.4208124    
+      1780   1.9640169      1.9798655      0.4663519      6.4879798    
+      1790   1.9457657      1.9626633      0.46348315     6.557165     
+      1800   1.9253222      1.9443136      0.46134123     6.6365286    
+      1810   1.9123385      1.9339816      0.46011796     6.6879846    
+      1820   1.9098744      1.9287702      0.45993599     6.7001355    
+      1830   1.9096278      1.9220243      0.460898       6.7020982    
+      1840   1.9223081      1.9378963      0.46303724     6.6558132    
+      1850   1.9481113      1.9718786      0.46616351     6.5618175    
+      1860   1.9704143      1.9931969      0.46987208     6.484088     
+      1870   1.9864974      2.017655       0.47377416     6.4360445    
+      1880   1.993165       2.0276398      0.47750238     6.4296162    
+      1890   1.9852177      2.0249022      0.48088382     6.4843765    
+      1900   1.9692398      2.0101062      0.4839255      6.5735477    
+      1910   1.9516968      1.9893586      0.48689095     6.6692995    
+      1920   1.9380452      1.9750949      0.49014596     6.7488323    
+      1930   1.9323223      1.9719977      0.49399992     6.7947629    
+      1940   1.9402144      1.9786701      0.49859677     6.7846787    
+      1950   1.9589972      1.9956447      0.50392573     6.7291499    
+      1960   1.979631       2.0201087      0.50984934     6.6648708    
+      1970   2.0002749      2.0392081      0.51605302     6.6026647    
+      1980   2.0143746      2.0524405      0.52221277     6.5687042    
+      1990   2.0166553      2.0466885      0.5281276      6.5835144    
+      2000   2.0130617      2.0424179      0.53381506     6.6234083    
+Loop time of 0.33442 on 1 procs for 1000 steps with 2775 atoms
+
+Performance: 258357.633 tau/day, 2990.250 timesteps/s, 8.298 Matom-step/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.19616    | 0.19616    | 0.19616    |   0.0 | 58.66
+Neigh   | 0.023799   | 0.023799   | 0.023799   |   0.0 |  7.12
+Comm    | 0.0022819  | 0.0022819  | 0.0022819  |   0.0 |  0.68
+Output  | 0.0046967  | 0.0046967  | 0.0046967  |   0.0 |  1.40
+Modify  | 0.10212    | 0.10212    | 0.10212    |   0.0 | 30.54
+Other   |            | 0.005366   |            |       |  1.60
+
+Nlocal:           2775 ave        2775 max        2775 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            530 ave         530 max         530 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          24370 ave       24370 max       24370 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 24370
+Ave neighs/atom = 8.781982
+Neighbor list builds = 35
+Dangerous builds = 0
+
+#####################################################################
+#collect data
+
+#print the applied force and total flux to ensure conservation of Jx
+variable        Fapp equal f_GD[1]
+compute         vxBulk bulk reduce sum vx
+compute         vyBulk bulk reduce sum vy
+variable        invVol equal 1.0/(lx*ly)
+variable        jx equal c_vxBulk*${invVol}
+variable        jx equal c_vxBulk*0.00025
+variable        jy equal c_vyBulk*${invVol}
+variable        jy equal c_vyBulk*0.00025
+variable        curr_step equal step
+variable        p_Fapp format Fapp %.3f
+variable        p_jx format jx %.5g
+variable        p_jy format jy %.5g
+fix             print_vCOM all print ${dump_rate}                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
+fix             print_vCOM all print 50                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
+
+#compute IK1 pressure profile
+#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627
+#use profile-unbiased temperature to remove the streaming velocity
+#from the kinetic part of the pressure
+compute         spa bulk stress/atom myTp
+
+#for the pressure profile, use the same grid as the PUT
+compute         chunkX bulk chunk/atom bin/1d x lower ${dX} units box
+compute         chunkX bulk chunk/atom bin/1d x lower 3.125 units box
+
+#output pressure profile and other profiles
+#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where
+#V is the volume of a slice
+fix             profiles bulk ave/chunk 1 1 ${dump_rate} chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
+fix             profiles bulk ave/chunk 1 1 50 chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
+
+#compute velocity profile across the pipe with a finer grid
+variable        dYnew equal ${dY}/10
+variable        dYnew equal 3.07692307692308/10
+compute         chunkY bulk chunk/atom bin/1d y center ${dYnew} units box                 region pipe
+compute         chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box                 region pipe
+fix             velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY                 vx file Vy_profile ave running overwrite
+fix             velYprof bulk ave/chunk 1 1 50 chunkY                 vx file Vy_profile ave running overwrite
+
+#full trajectory
+# dump          7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z
+# dump_modify     7 sort id
+
+run             ${run}
+run             2000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 5.175 | 5.175 | 5.175 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+      2000   2.0130617      2.0424179      0.53381506     6.6234083    
+      2010   2.011712       2.0399428      0.53937165     6.6546944    
+      2020   2.0177252      2.0516588      0.54483848     6.6575988    
+      2030   2.0192267      2.054258       0.55012466     6.6761208    
+      2040   2.0155308      2.0513866      0.55518707     6.7132509    
+      2050   2.016831       2.0539288      0.56007247     6.7306192    
+      2060   2.0213378      2.0690043      0.56479732     6.7330132    
+      2070   2.0292987      2.0799825      0.56913353     6.7186216    
+      2080   2.0342188      2.0900923      0.57283821     6.7098434    
+      2090   2.0376411      2.096351       0.57566175     6.6998818    
+      2100   2.053128       2.1238481      0.57727694     6.637431     
+      2110   2.0783941      2.1609599      0.5768993      6.5304031    
+      2120   2.0887269      2.1760645      0.57341638     6.4706853    
+      2130   2.06944        2.1522354      0.5659988      6.5099284    
+      2140   2.0380605      2.115767       0.55466476     6.5802578    
+      2150   2.0195872      2.0868424      0.54025148     6.5885111    
+      2160   2.0061251      2.069266       0.52417244     6.5682875    
+      2170   1.992682       2.0526743      0.50812177     6.5470052    
+      2180   1.9816004      2.0352692      0.49354583     6.5244099    
+      2190   1.9688265      2.0226679      0.4811848      6.5185172    
+      2200   1.9574266      2.000155       0.47107703     6.5176047    
+      2210   1.9502736      1.9925522      0.46298224     6.5078398    
+      2220   1.9475332      1.9936032      0.45641728     6.4850252    
+      2230   1.9545128      2.0045053      0.45087489     6.4291405    
+      2240   1.9627871      2.0112148      0.44588526     6.3715676    
+      2250   1.9617694      2.0073769      0.44121477     6.3541518    
+      2260   1.9579423      2.0079137      0.43675541     6.3542735    
+      2270   1.9475845      1.998983       0.43243494     6.3854071    
+      2280   1.9253275      1.9715083      0.42839782     6.464845     
+      2290   1.8996763      1.9456257      0.42496367     6.5591177    
+      2300   1.8823546      1.9240543      0.42247729     6.6211062    
+      2310   1.8844318      1.9216768      0.42116372     6.6085376    
+      2320   1.8965287      1.933936       0.42103218     6.5584198    
+      2330   1.902103       1.9433708      0.421956       6.5350698    
+      2340   1.9061826      1.950462       0.42378825     6.5228738    
+      2350   1.9180306      1.961141       0.42644522     6.489172     
+      2360   1.9296124      1.9748542      0.42981448     6.4628168    
+      2370   1.9328566      1.9718181      0.43373762     6.4721746    
+      2380   1.9360042      1.9769998      0.43819906     6.4840942    
+      2390   1.9387073      1.9778749      0.44317927     6.49778      
+      2400   1.9445619      1.9882647      0.4486142      6.4971899    
+      2410   1.9553344      1.9997412      0.45435544     6.4749774    
+      2420   1.9710783      2.0211926      0.46019236     6.4320181    
+      2430   1.9903873      2.046553       0.46575694     6.3751343    
+      2440   2.0041158      2.0721071      0.47060398     6.3415121    
+      2450   2.0020392      2.0728953      0.47431806     6.3708096    
+      2460   1.9839851      2.0568906      0.47681718     6.465129     
+      2470   1.9566365      2.0258852      0.47838596     6.5966256    
+      2480   1.929674       2.0032606      0.47952215     6.7260074    
+      2490   1.9153613      1.990031       0.48061628     6.8035919    
+      2500   1.9188373      1.9920514      0.4819225      6.8075788    
+      2510   1.9371656      2.0138698      0.48343533     6.7492701    
+      2520   1.9566481      2.0340995      0.48485699     6.6821181    
+      2530   1.9636141      2.0389496      0.48583392     6.6581326    
+      2540   1.9585172      2.0207113      0.48622314     6.6762792    
+      2550   1.9516934      2.0024186      0.48621721     6.6980104    
+      2560   1.9509543      1.9960852      0.48612286     6.6946311    
+      2570   1.9601672      2.0072552      0.48602872     6.6528934    
+      2580   1.973804       2.0230879      0.48576601     6.5942862    
+      2590   1.9788378      2.034436       0.48505027     6.5689819    
+      2600   1.9716493      2.0208578      0.48368043     6.5897554    
+      2610   1.9618006      2.007098       0.48174365     6.6188626    
+      2620   1.9631458      2.0075461      0.4793429      6.6026194    
+      2630   1.9706918      2.0174955      0.47638698     6.5591053    
+      2640   1.9759585      2.0213828      0.47264742     6.5198595    
+      2650   1.9761708      2.0225139      0.46794373     6.4977306    
+      2660   1.9611574      2.0083871      0.46221598     6.5299021    
+      2670   1.9342882      1.9720247      0.45576624     6.6034695    
+      2680   1.9142009      1.9520382      0.44913109     6.6474082    
+      2690   1.9052096      1.9428107      0.4426988      6.645123     
+      2700   1.902446       1.9459937      0.43672046     6.6152926    
+      2710   1.9099036      1.9594727      0.43120889     6.5473804    
+      2720   1.9180788      1.9767479      0.42599739     6.4792536    
+      2730   1.9142892      1.9798275      0.42092791     6.4604982    
+      2740   1.9019844      1.9674244      0.41601841     6.4795855    
+      2750   1.8895632      1.958412       0.41144638     6.5037424    
+      2760   1.8824401      1.9494985      0.40739848     6.5113925    
+      2770   1.8852759      1.9525073      0.40398809     6.484535     
+      2780   1.8998168      1.9664907      0.40114076     6.4159782    
+      2790   1.9153937      1.9810349      0.39863439     6.346934     
+      2800   1.9162707      1.9824285      0.39627973     6.3364828    
+      2810   1.9087999      1.9666258      0.39408314     6.360755     
+      2820   1.9073152      1.956153       0.39226387     6.3655719    
+      2830   1.9091743      1.9493705      0.39098546     6.3595054    
+      2840   1.9042021      1.9424118      0.39036698     6.381752     
+      2850   1.8901401      1.9353495      0.39057524     6.4417859    
+      2860   1.872943       1.915215       0.39190057     6.5158585    
+      2870   1.8732626      1.9181551      0.39474702     6.5269257    
+      2880   1.8931021      1.9396049      0.39938934     6.467715     
+      2890   1.9217069      1.9733171      0.40581935     6.3811936    
+      2900   1.9452213      1.9949806      0.41374968     6.3217226    
+      2910   1.9591065      2.0105363      0.42280483     6.3087055    
+      2920   1.9649158      2.0234068      0.43256139     6.3353204    
+      2930   1.9647653      2.0265233      0.4425691      6.3902862    
+      2940   1.9623876      2.0281154      0.45237409     6.4560778    
+      2950   1.9591057      2.0276078      0.46164197     6.5239614    
+      2960   1.9556907      2.0254377      0.47016674     6.5883236    
+      2970   1.9524475      2.0203546      0.47782337     6.6457078    
+      2980   1.9556442      2.0212175      0.48459527     6.6731473    
+      2990   1.9663638      2.0285202      0.49047217     6.667322     
+      3000   1.976263       2.0326354      0.49540098     6.6601492    
+      3010   1.9734917      2.0251301      0.49938916     6.6970878    
+      3020   1.955368       1.9974693      0.50265656     6.7865104    
+      3030   1.9476644      1.9780945      0.50564273     6.8327176    
+      3040   1.9584769      1.9887952      0.50867872     6.8046262    
+      3050   1.9705616      2.0030557      0.51168699     6.7669575    
+      3060   1.9766986      2.0112576      0.51444822     6.74919      
+      3070   1.9766671      2.0076853      0.51685838     6.7523339    
+      3080   1.9763383      2.0045916      0.51896849     6.7532253    
+      3090   1.9855877      2.0260371      0.52081442     6.7160131    
+      3100   2.0011042      2.042205       0.52215192     6.653598     
+      3110   2.0039819      2.0511266      0.52275172     6.6355885    
+      3120   1.9958773      2.0457899      0.52253307     6.6565817    
+      3130   1.9933925      2.04521        0.52158082     6.6543706    
+      3140   1.9936643      2.0477262      0.51996279     6.639564     
+      3150   1.9921223      2.0455965      0.51768794     6.6291901    
+      3160   1.9914788      2.0365842      0.51483187     6.6154874    
+      3170   1.9922866      2.0422451      0.51144092     6.5976334    
+      3180   1.9872806      2.0376593      0.50747923     6.6043774    
+      3190   1.9708577      2.0198422      0.50308657     6.6551127    
+      3200   1.9534272      1.9982319      0.49857904     6.7093718    
+      3210   1.9423425      1.9876311      0.49429833     6.7370529    
+      3220   1.941974       1.984738       0.49043179     6.7218879    
+      3230   1.9456357      1.9916666      0.48697785     6.6917144    
+      3240   1.9392412      1.9874858      0.48388805     6.7004046    
+      3250   1.9312152      1.9814714      0.4812083      6.7175714    
+      3260   1.9364393      1.9840125      0.47897357     6.6870787    
+      3270   1.9490184      1.9871802      0.47715672     6.6308261    
+      3280   1.9578901      1.9917218      0.47568803     6.589659     
+      3290   1.9598612      1.9918098      0.47449561     6.5756965    
+      3300   1.9538424      1.9845316      0.47357576     6.5931068    
+      3310   1.944957       1.9676243      0.47302774     6.6211221    
+      3320   1.9479975      1.9720828      0.47296613     6.6058089    
+      3330   1.9569283      1.98719        0.47330356     6.5698601    
+      3340   1.9558114      1.9861834      0.47383928     6.5729191    
+      3350   1.9461606      1.9777192      0.47452365     6.6090135    
+      3360   1.942095       1.9776297      0.47540879     6.6255417    
+      3370   1.9482423      1.981145       0.47643851     6.6032207    
+      3380   1.9564098      1.992645       0.47752314     6.5736007    
+      3390   1.9607986      2.0006048      0.47852085     6.5587348    
+      3400   1.9595637      2.0047228      0.47933656     6.5656692    
+      3410   1.9628181      2.013785       0.47991082     6.5570579    
+      3420   1.9698466      2.0200788      0.48018617     6.536373     
+      3430   1.969877       2.0210764      0.48013786     6.543084     
+      3440   1.96327        2.0103631      0.47979187     6.5761448    
+      3450   1.9566516      1.9996494      0.47933398     6.6098616    
+      3460   1.9511915      1.9976175      0.47891646     6.6401481    
+      3470   1.9410601      1.9950284      0.47859124     6.6862584    
+      3480   1.9307395      1.98193        0.47840998     6.7307929    
+      3490   1.9206678      1.9678856      0.47853003     6.7702613    
+      3500   1.9139405      1.955324       0.47914241     6.7934071    
+      3510   1.9206383      1.957176       0.48041531     6.763312     
+      3520   1.9449301      1.9816996      0.4823109      6.6651453    
+      3530   1.9752924      2.0115126      0.48452681     6.5438659    
+      3540   1.9951599      2.037759       0.48660439     6.463461     
+      3550   2.00071        2.0413872      0.48813252     6.4405933    
+      3560   1.9939017      2.0277566      0.48901382     6.4684771    
+      3570   1.9766844      2.0031366      0.48946452     6.5392906    
+      3580   1.9600495      1.9790718      0.48988281     6.6106541    
+      3590   1.9522334      1.9727673      0.49062615     6.6517495    
+      3600   1.9522007      1.9829458      0.49183552     6.6635632    
+      3610   1.9614098      1.9992781      0.49340617     6.6407777    
+      3620   1.9739926      2.0159629      0.49511752     6.6062456    
+      3630   1.9726539      2.0152219      0.49675445     6.6254361    
+      3640   1.9613098      2.0017247      0.49829011     6.6828523    
+      3650   1.9577727      2.0000723      0.49991877     6.7111788    
+      3660   1.9626403      2.0037309      0.50175296     6.7072182    
+      3670   1.9603974      1.9937256      0.50383808     6.7277464    
+      3680   1.9532611      1.9846903      0.50638428     6.766139     
+      3690   1.9541656      1.9798331      0.50962883     6.7752527    
+      3700   1.9656726      1.9951191      0.51377056     6.7462001    
+      3710   1.9834474      2.0193011      0.5187681      6.6957856    
+      3720   2.0017372      2.0396413      0.52433682     6.6470375    
+      3730   2.0109702      2.0469463      0.53011728     6.6363717    
+      3740   2.0096859      2.0458572      0.53588234     6.6682277    
+      3750   2.0066189      2.0519843      0.54153099     6.7085484    
+      3760   2.0096126      2.0561094      0.54689937     6.7250788    
+      3770   2.0117777      2.0668795      0.55183559     6.7400961    
+      3780   2.0154601      2.0763941      0.55607392     6.7423369    
+      3790   2.0313954      2.0972106      0.55930714     6.6920109    
+      3800   2.0496133      2.1176374      0.56110467     6.6271089    
+      3810   2.0553084      2.1205041      0.56098738     6.6034667    
+      3820   2.0478771      2.1131255      0.5587031      6.6239895    
+      3830   2.0342107      2.0991257      0.55418078     6.6632309    
+      3840   2.0142205      2.0767164      0.5475632      6.7196407    
+      3850   1.9879527      2.0516847      0.53919956     6.7932756    
+      3860   1.9593315      2.0232738      0.52966135     6.8686984    
+      3870   1.9362884      1.9952027      0.51970091     6.9156688    
+      3880   1.9292997      1.988308       0.50996281     6.8957697    
+      3890   1.9372437      1.9978667      0.50073928     6.8160964    
+      3900   1.949918       2.0107188      0.49208883     6.7186535    
+      3910   1.9547594      2.0160936      0.48397839     6.6537347    
+      3920   1.9543568      2.0191268      0.47640162     6.6136066    
+      3930   1.9582199      2.020036       0.46933873     6.5629723    
+      3940   1.9644632      2.0304626      0.4627222      6.5077173    
+      3950   1.9645883      2.030183       0.45644411     6.4795254    
+      3960   1.9546999      2.0197243      0.45050582     6.4943661    
+      3970   1.9424307      2.0063453      0.44500624     6.5237706    
+      3980   1.9281472      1.9910524      0.44010499     6.5640156    
+      3990   1.9168821      1.976369       0.43594016     6.592621     
+      4000   1.9150056      1.9752502      0.43256473     6.5855641    
+Loop time of 0.696491 on 1 procs for 2000 steps with 2775 atoms
+
+Performance: 248100.709 tau/day, 2871.536 timesteps/s, 7.969 Matom-step/s
+99.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.39664    | 0.39664    | 0.39664    |   0.0 | 56.95
+Neigh   | 0.051502   | 0.051502   | 0.051502   |   0.0 |  7.39
+Comm    | 0.0047546  | 0.0047546  | 0.0047546  |   0.0 |  0.68
+Output  | 0.0095092  | 0.0095092  | 0.0095092  |   0.0 |  1.37
+Modify  | 0.22322    | 0.22322    | 0.22322    |   0.0 | 32.05
+Other   |            | 0.01087    |            |       |  1.56
+
+Nlocal:           2775 ave        2775 max        2775 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            512 ave         512 max         512 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          24313 ave       24313 max       24313 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 24313
+Ave neighs/atom = 8.7614414
+Neighbor list builds = 75
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.4 b/examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.4
new file mode 100644
index 0000000000..089e8d003d
--- /dev/null
+++ b/examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.4
@@ -0,0 +1,941 @@
+LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+#LAMMPS input script
+#in.GD
+#see README for details
+
+###############################################################################
+#initialize variables
+clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+#frequency for outputting info (timesteps)
+variable        dump_rate       equal 50
+variable        thermo_rate     equal 10
+
+#equilibration time (timesteps)
+variable        equil           equal 1000
+
+#stabilization time (timesteps to reach steady-state)
+variable        stabil          equal 1000
+
+#data collection time (timesteps)
+variable        run             equal 2000
+
+#length of pipe
+variable        L               equal 30
+
+#width of pipe
+variable        d               equal 20
+
+#flux (mass/sigma*tau)
+variable        J               equal 0.1
+
+#simulation box dimensions
+variable        Lx              equal 100
+variable        Ly              equal 40
+
+#bulk fluid density
+variable        dens            equal 0.8
+
+#lattice spacing for wall atoms
+variable        aWall           equal 1.0 #1.7472
+
+#timestep
+variable        ts              equal 0.001
+
+#temperature
+variable        T               equal 2.0
+
+#thermostat damping constant
+variable        tdamp           equal ${ts}*100
+variable        tdamp           equal 0.001*100
+
+units           lj
+dimension       2
+atom_style      atomic
+
+
+###############################################################################
+#create box
+
+#create lattice with the spacing aWall
+variable        rhoWall         equal ${aWall}^(-2)
+variable        rhoWall         equal 1^(-2)
+lattice         sq ${rhoWall}
+lattice         sq 1
+Lattice spacing in x,y,z = 1 1 1
+
+#modify input dimensions to be multiples of aWall
+variable        L1 equal round($L/${aWall})*${aWall}
+variable        L1 equal round(30/${aWall})*${aWall}
+variable        L1 equal round(30/1)*${aWall}
+variable        L1 equal round(30/1)*1
+variable        d1 equal round($d/${aWall})*${aWall}
+variable        d1 equal round(20/${aWall})*${aWall}
+variable        d1 equal round(20/1)*${aWall}
+variable        d1 equal round(20/1)*1
+variable        Ly1 equal round(${Ly}/${aWall})*${aWall}
+variable        Ly1 equal round(40/${aWall})*${aWall}
+variable        Ly1 equal round(40/1)*${aWall}
+variable        Ly1 equal round(40/1)*1
+variable        Lx1 equal round(${Lx}/${aWall})*${aWall}
+variable        Lx1 equal round(100/${aWall})*${aWall}
+variable        Lx1 equal round(100/1)*${aWall}
+variable        Lx1 equal round(100/1)*1
+
+#create simulation box
+variable        lx2 equal ${Lx1}/2
+variable        lx2 equal 100/2
+variable        ly2 equal ${Ly1}/2
+variable        ly2 equal 40/2
+region          simbox block -${lx2} ${lx2} -${ly2} ${ly2} -0.1 0.1 units box
+region          simbox block -50 ${lx2} -${ly2} ${ly2} -0.1 0.1 units box
+region          simbox block -50 50 -${ly2} ${ly2} -0.1 0.1 units box
+region          simbox block -50 50 -20 ${ly2} -0.1 0.1 units box
+region          simbox block -50 50 -20 20 -0.1 0.1 units box
+create_box      2 simbox
+Created orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+  4 by 1 by 1 MPI processor grid
+
+#####################################################################
+#set up potential
+
+mass            1 1.0           #fluid atoms
+mass            2 1.0           #wall atoms
+
+pair_style      lj/cut 2.5
+pair_modify     shift yes
+pair_coeff      1 1 1.0 1.0 2.5
+pair_coeff      1 2 1.0 1.0 1.12246
+pair_coeff      2 2 0.0 0.0
+
+neigh_modify  exclude type 2 2
+
+timestep        ${ts}
+timestep        0.001
+
+#####################################################################
+#create atoms
+
+#create wall atoms everywhere
+create_atoms    2 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+  create_atoms CPU = 0.000 seconds
+
+#define region which is "walled off"
+variable        dhalf equal ${d1}/2
+variable        dhalf equal 20/2
+variable        Lhalf equal ${L1}/2
+variable        Lhalf equal 30/2
+region          walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
+region          walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
+region          walltop block -15 15 ${dhalf} EDGE -0.1 0.1                 units box
+region          walltop block -15 15 10 EDGE -0.1 0.1                 units box
+region          wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
+region          wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
+region          wallbot block -15 15 EDGE -${dhalf} -0.1 0.1                 units box
+region          wallbot block -15 15 EDGE -10 -0.1 0.1                 units box
+region          outsidewall union 2 walltop wallbot side out
+
+#remove wall atoms outside wall region
+group           outside region outsidewall
+3349 atoms in group outside
+delete_atoms    group outside
+Deleted 3349 atoms, new total = 651
+
+#remove wall atoms that aren't on edge of wall region
+variable        x1 equal ${Lhalf}-${aWall}
+variable        x1 equal 15-${aWall}
+variable        x1 equal 15-1
+variable        y1 equal ${dhalf}+${aWall}
+variable        y1 equal 10+${aWall}
+variable        y1 equal 10+1
+region          insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box
+region          insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box
+region          insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box
+region          insideTop block -14 14 11 EDGE -0.1 0.1 units box
+region          insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box
+region          insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box
+region          insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box
+region          insideBot block -14 14 EDGE -11 -0.1 0.1 units box
+region          insideWall union 2 insideTop insideBot
+group           insideWall region insideWall
+551 atoms in group insideWall
+delete_atoms    group insideWall
+Deleted 551 atoms, new total = 100
+
+#define new lattice, to give correct fluid density
+#y lattice const must be a multiple of aWall
+variable        atrue equal ${dens}^(-1/2)
+variable        atrue equal 0.8^(-1/2)
+variable        ay equal round(${atrue}/${aWall})*${aWall}
+variable        ay equal round(1.11803398874989/${aWall})*${aWall}
+variable        ay equal round(1.11803398874989/1)*${aWall}
+variable        ay equal round(1.11803398874989/1)*1
+
+#choose x lattice const to give correct density
+variable        ax equal (${ay}*${dens})^(-1)
+variable        ax equal (1*${dens})^(-1)
+variable        ax equal (1*0.8)^(-1)
+
+#change Lx to be multiple of ax
+variable        Lx1 equal round(${Lx}/${ax})*${ax}
+variable        Lx1 equal round(100/${ax})*${ax}
+variable        Lx1 equal round(100/1.25)*${ax}
+variable        Lx1 equal round(100/1.25)*1.25
+variable        lx2 equal ${Lx1}/2
+variable        lx2 equal 100/2
+change_box      all x final -${lx2} ${lx2} units box
+change_box      all x final -50 ${lx2} units box
+change_box      all x final -50 50 units box
+Changing box ...
+  orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+
+#define new lattice
+lattice         custom ${dens}                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+lattice         custom 0.8                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+Lattice spacing in x,y,z = 1.25 1 1
+
+#fill in rest of box with bulk particles
+variable        delta equal 0.001
+variable        Ldelt equal ${Lhalf}+${delta}
+variable        Ldelt equal 15+${delta}
+variable        Ldelt equal 15+0.001
+variable        dDelt equal ${dhalf}-${delta}
+variable        dDelt equal 10-${delta}
+variable        dDelt equal 10-0.001
+region          left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box
+region          left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box
+region          right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box
+region          right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box
+region          pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1                 units box
+
+region          bulk union 3 left pipe right
+create_atoms    1 region bulk
+Created 2675 atoms
+  using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+  create_atoms CPU = 0.000 seconds
+
+group           bulk type 1
+2675 atoms in group bulk
+group           wall type 2
+100 atoms in group wall
+
+#remove atoms that are too close to wall
+delete_atoms    overlap 0.9 bulk wall
+System init for delete_atoms ...
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 72 29 1
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) command delete_atoms, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/2d
+      bin: standard
+  (2) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Deleted 0 atoms, new total = 2775
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+neigh_modify    exclude group wall wall
+
+velocity        bulk create $T 78915 dist gaussian rot yes mom yes loop geom
+velocity        bulk create 2 78915 dist gaussian rot yes mom yes loop geom
+
+#####################################################################
+#set up PUT
+#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172
+
+#average number of particles per box, Evans and Morriss used 2.0
+variable        NperBox equal 8.0
+
+#calculate box sizes
+variable        boxSide equal sqrt(${NperBox}/${dens})
+variable        boxSide equal sqrt(8/${dens})
+variable        boxSide equal sqrt(8/0.8)
+variable        nX equal round(lx/${boxSide})
+variable        nX equal round(lx/3.16227766016838)
+variable        nY equal round(ly/${boxSide})
+variable        nY equal round(ly/3.16227766016838)
+variable        dX equal lx/${nX}
+variable        dX equal lx/32
+variable        dY equal ly/${nY}
+variable        dY equal ly/13
+
+#temperature of fluid (excluding wall)
+compute         myT bulk temp
+
+#profile-unbiased temperature of fluid
+compute         myTp bulk temp/profile 1 1 0 xy ${nX} ${nY}
+compute         myTp bulk temp/profile 1 1 0 xy 32 ${nY}
+compute         myTp bulk temp/profile 1 1 0 xy 32 13
+
+#thermo setup
+thermo          ${thermo_rate}
+thermo          10
+thermo_style    custom step c_myT c_myTp etotal press
+
+#dump initial configuration
+# dump            55 all custom 1 all.init.lammpstrj id type x y z vx vy vz
+# dump            56 wall custom 1 wall.init.lammpstrj id type x y z
+# dump_modify     55 sort id
+# dump_modify     56 sort id
+run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 72 29 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.068 | 3.069 | 3.071 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+         0   2              2.054601       0.77892922     7.3417096    
+Loop time of 1.90125e-06 on 4 procs for 0 steps with 2775 atoms
+
+26.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.901e-06  |            |       |100.00
+
+Nlocal:         693.75 ave         800 max         578 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:         266.25 ave         325 max         198 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Neighs:         6601.5 ave        8000 max        5147 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 26406
+Ave neighs/atom = 9.5156757
+Neighbor list builds = 0
+Dangerous builds = 0
+# undump          55
+# undump          56
+
+#####################################################################
+#equilibrate without GD
+
+fix             nvt bulk nvt temp $T $T ${tdamp}
+fix             nvt bulk nvt temp 2 $T ${tdamp}
+fix             nvt bulk nvt temp 2 2 ${tdamp}
+fix             nvt bulk nvt temp 2 2 0.1
+fix_modify      nvt temp myTp
+WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1391)
+fix             2 bulk enforce2d
+
+run             ${equil}
+run             1000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.131 | 3.132 | 3.133 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+         0   2              2.054601       0.77892922     7.3417096    
+        10   1.9173668      1.9381538      0.77877698     7.6702283    
+        20   1.7033651      1.6967466      0.7798044      8.5615039    
+        30   1.5026644      1.4718046      0.78461914     9.4308883    
+        40   1.4881235      1.4586031      0.79494919     9.6135307    
+        50   1.6193439      1.6144665      0.81119835     9.2594114    
+        60   1.7405127      1.7576881      0.82966956     8.9525458    
+        70   1.7758506      1.7999706      0.84538866     8.9719793    
+        80   1.7574736      1.7806782      0.85780732     9.1938511    
+        90   1.7492232      1.7720284      0.86895259     9.3714617    
+       100   1.7800292      1.807315       0.88044504     9.3874107    
+       110   1.8442295      1.878681       0.89278276     9.2585436    
+       120   1.9193695      1.9667163      0.90556381     9.0683654    
+       130   1.9885753      2.0478097      0.91782871     8.8815507    
+       140   2.04662        2.1105827      0.92850319     8.718882     
+       150   2.0957046      2.1672706      0.93677238     8.5718869    
+       160   2.144595       2.2210801      0.94188484     8.4089161    
+       170   2.1802133      2.2626399      0.9429713      8.2775682    
+       180   2.1868284      2.2696504      0.93931537     8.2321283    
+       190   2.1838369      2.2706873      0.93069783     8.1970105    
+       200   2.1943436      2.2865542      0.91717737     8.0854148    
+       210   2.2029439      2.2912731      0.89906796     7.9589187    
+       220   2.1891494      2.2768232      0.87764254     7.9016509    
+       230   2.1677848      2.2493747      0.85497463     7.8690125    
+       240   2.156695       2.2377486      0.83255207     7.8020978    
+       250   2.142758       2.2237662      0.81090722     7.7510242    
+       260   2.1177881      2.1967699      0.79016944     7.7477503    
+       270   2.0862408      2.1669583      0.77040874     7.7740216    
+       280   2.0676515      2.1446262      0.75157955     7.7544068    
+       290   2.0645498      2.1425534      0.73343008     7.6746729    
+       300   2.0563664      2.1358776      0.71562279     7.6114783    
+       310   2.0390115      2.1198472      0.69809211     7.581719     
+       320   2.0209035      2.1063385      0.68093855     7.5540946    
+       330   2.012488       2.1037583      0.66418283     7.4896097    
+       340   2.0166095      2.1094212      0.64762479     7.3779677    
+       350   2.0172861      2.1072653      0.63109595     7.2807114    
+       360   2.0065768      2.0803788      0.6147802      7.2283814    
+       370   1.9970858      2.0639903      0.59905362     7.1747592    
+       380   1.9925189      2.056563       0.58395055     7.103506     
+       390   1.9935388      2.0546596      0.56945318     7.010305     
+       400   2.0020199      2.0632095      0.55532013     6.8883647    
+       410   2.009157       2.0732883      0.54128082     6.771521     
+       420   2.0081687      2.0785184      0.52711525     6.6868076    
+       430   1.9990498      2.0705469      0.51283203     6.6343482    
+       440   1.9891528      2.0586814      0.4986104      6.5888679    
+       450   1.9829175      2.0465778      0.4846738      6.5332233    
+       460   1.9745599      2.031067       0.4711878      6.4903915    
+       470   1.9581101      2.006674       0.45837961     6.4836654    
+       480   1.9367964      1.9732882      0.44656667     6.501731     
+       490   1.9258333      1.9561395      0.43605676     6.4879447    
+       500   1.9287         1.9571319      0.42678362     6.4296036    
+       510   1.9274696      1.9569118      0.41856553     6.3949919    
+       520   1.9100149      1.9392424      0.41134511     6.4307452    
+       530   1.8827127      1.9059412      0.40536565     6.5126603    
+       540   1.8660696      1.8912024      0.40096324     6.5610607    
+       550   1.8701883      1.9043254      0.3982457      6.536251     
+       560   1.8842923      1.9289528      0.39698123     6.4785367    
+       570   1.8906147      1.9462124      0.39684504     6.4547374    
+       580   1.8895472      1.9472747      0.39763233     6.4630103    
+       590   1.895375       1.9551336      0.39926725     6.449517     
+       600   1.9115711      1.9737109      0.40163655     6.3995241    
+       610   1.92823        1.9851787      0.404506       6.3499339    
+       620   1.9360678      1.9889572      0.40767569     6.3367514    
+       630   1.9346853      1.9836719      0.41105958     6.3637995    
+       640   1.9266095      1.9757908      0.41472954     6.4212842    
+       650   1.9213863      1.9719496      0.41879537     6.4707692    
+       660   1.922962       1.9702923      0.42332926     6.4949933    
+       670   1.9238956      1.9707534      0.42836303     6.5212631    
+       680   1.9212675      1.9740379      0.43388709     6.5608915    
+       690   1.9210314      1.976311       0.43982007     6.5904702    
+       700   1.928081       1.9868449      0.44610463     6.5915021    
+       710   1.9428895      2.0044235      0.45257857     6.5616141    
+       720   1.9554783      2.0176139      0.45898384     6.5367529    
+       730   1.969838       2.0327907      0.46505662     6.5017635    
+       740   1.9840204      2.0467126      0.47058703     6.4649226    
+       750   1.9946633      2.0526929      0.47535832     6.4399342    
+       760   2.0018048      2.0535606      0.47924291     6.4280737    
+       770   1.9991703      2.0483426      0.48222842     6.4537535    
+       780   1.9850797      2.0312444      0.48443072     6.5234271    
+       790   1.9691589      2.0154006      0.4861158      6.5995894    
+       800   1.9612641      2.0031407      0.48754831     6.6430968    
+       810   1.9637155      2.0074142      0.48891261     6.6444644    
+       820   1.9691691      2.0110229      0.49018604     6.6304512    
+       830   1.9763962      2.0190998      0.49130448     6.6060594    
+       840   1.9908278      2.0352615      0.49213189     6.5510683    
+       850   2.0105715      2.0558403      0.49238435     6.4743276    
+       860   2.0227982      2.0645732      0.49173076     6.4260863    
+       870   2.015555       2.064081       0.48998228     6.4528588    
+       880   1.9889672      2.0320831      0.48722022     6.5532269    
+       890   1.9632172      2.0025881      0.48392295     6.6494723    
+       900   1.9527429      1.9887196      0.48054642     6.6846937    
+       910   1.9567815      1.9953408      0.47726539     6.6606541    
+       920   1.9666996      2.0084955      0.47397593     6.6100666    
+       930   1.9702885      2.014774       0.47048741     6.5805871    
+       940   1.9661802      2.0116846      0.46671831     6.579539     
+       950   1.9576953      1.9960728      0.46273983     6.5967841    
+       960   1.9428073      1.9802284      0.45879028     6.6395002    
+       970   1.9256011      1.9584581      0.45515059     6.6916425    
+       980   1.913512       1.9478848      0.45214528     6.7233279    
+       990   1.9174938      1.9449699      0.44994026     6.6943867    
+      1000   1.9365527      1.9663901      0.44852349     6.6101761    
+Loop time of 0.136245 on 4 procs for 1000 steps with 2775 atoms
+
+Performance: 634150.810 tau/day, 7339.708 timesteps/s, 20.368 Matom-step/s
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.05652    | 0.058835   | 0.061144   |   0.7 | 43.18
+Neigh   | 0.0077706  | 0.0082387  | 0.0086435  |   0.4 |  6.05
+Comm    | 0.0079304  | 0.010631   | 0.013709   |   2.5 |  7.80
+Output  | 0.003516   | 0.0036313  | 0.0038326  |   0.2 |  2.67
+Modify  | 0.045283   | 0.048616   | 0.052008   |   1.3 | 35.68
+Other   |            | 0.006293   |            |       |  4.62
+
+Nlocal:         693.75 ave         800 max         584 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:         255.25 ave         323 max         192 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+Neighs:           6083 ave        7383 max        4741 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 24332
+Ave neighs/atom = 8.7682883
+Neighbor list builds = 38
+Dangerous builds = 0
+
+#####################################################################
+#initialize the COM velocity and run to achieve steady-state
+
+#calculate velocity to add: V=J/rho_total
+variable        Vadd            equal $J*lx*ly/count(bulk)
+variable        Vadd            equal 0.1*lx*ly/count(bulk)
+
+#first remove any COM velocity, then add back the streaming velocity
+velocity        bulk zero linear
+velocity        bulk set ${Vadd} 0.0 0.0 units box sum yes mom no
+velocity        bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no
+
+fix             GD bulk flow/gauss 1 0 0 #energy yes
+#fix_modify     GD energy yes
+
+run             ${stabil}
+run             1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Gaussian dynamics package: doi:10.1021/acs.jpcb.6b09387
+
+@Article{strong_water_2017,
+title = {The Dynamics of Water in Porous Two-Dimensional Crystals},
+volume = {121},
+number = {1},
+url = {https://doi.org/10.1021/acs.jpcb.6b09387},
+doi = {10.1021/acs.jpcb.6b09387},
+urldate = {2016-12-07},
+journal = {J.~Phys.\ Chem.~B},
+author = {Strong, Steven E. and Eaves, Joel D.},
+year = {2017},
+pages = {189--207}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.131 | 3.132 | 3.133 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+      1000   1.9477212      1.9663901      0.45928547     6.6176422    
+      1010   1.9617328      1.9828061      0.45840963     6.555968     
+      1020   1.9570976      1.9825696      0.45782895     6.5690613    
+      1030   1.9356292      1.9690101      0.45753984     6.6493822    
+      1040   1.9174914      1.9448868      0.4577768      6.7171474    
+      1050   1.9202482      1.9432766      0.4588733      6.7039634    
+      1060   1.9419998      1.9718217      0.46086407     6.617366     
+      1070   1.9666048      1.996346       0.46339522     6.5207175    
+      1080   1.9775489      2.0078489      0.46608862     6.4794239    
+      1090   1.9725172      2.0005028      0.46876174     6.5044299    
+      1100   1.9659582      1.9931537      0.47147394     6.5409107    
+      1110   1.9670607      1.9965504      0.47432892     6.5527414    
+      1120   1.9716302      1.9984924      0.47732198     6.5530022    
+      1130   1.9752703      2.0057031      0.48043914     6.5579379    
+      1140   1.976368       2.0061152      0.48358744     6.5719123    
+      1150   1.9748014      2.0056689      0.48673155     6.5957896    
+      1160   1.9729115      2.0036854      0.48986563     6.6200102    
+      1170   1.9702742      2.0016461      0.49302426     6.6455948    
+      1180   1.9680418      1.9978705      0.49625385     6.6697165    
+      1190   1.9640159      1.9937501      0.49962311     6.7004634    
+      1200   1.9616719      1.9932085      0.50320747     6.7253219    
+      1210   1.9658831      1.9985624      0.50702861     6.7242078    
+      1220   1.9790884      2.0132679      0.51100573     6.688483     
+      1230   1.9946749      2.0324782      0.51491484     6.6422423    
+      1240   2.0039182      2.0484588      0.5184382      6.6190292    
+      1250   2.0033685      2.0545791      0.52130299     6.6322608    
+      1260   1.9991533      2.0533011      0.52339221     6.6590872    
+      1270   1.9969511      2.0571182      0.5246505      6.6789676    
+      1280   1.9911353      2.0488281      0.52501304     6.7125634    
+      1290   1.9712819      2.0209437      0.52460315     6.7967237    
+      1300   1.9486195      1.9967749      0.5238106      6.886265     
+      1310   1.951612       2.0051749      0.52294383     6.8723332    
+      1320   1.9800953      2.0397207      0.52186525     6.7537937    
+      1330   2.0084961      2.0723584      0.52001894     6.6279995    
+      1340   2.021654       2.085105       0.51675149     6.554461     
+      1350   2.0193685      2.0672662      0.5117514      6.5349176    
+      1360   2.0084017      2.0471065      0.50518646     6.5453141    
+      1370   1.994978       2.030683       0.49737164     6.5627932    
+      1380   1.9781978      2.0044236      0.48871071     6.5903683    
+      1390   1.9572368      1.9833426      0.47978207     6.6326472    
+      1400   1.9400481      1.956474       0.47117436     6.6600696    
+      1410   1.9380218      1.9552501      0.46336325     6.6314231    
+      1420   1.9494747      1.9681145      0.45642218     6.5527615    
+      1430   1.9610978      1.9824506      0.4501938      6.4763851    
+      1440   1.9639503      1.9890985      0.44452289     6.4375535    
+      1450   1.9560428      1.9821594      0.43936988     6.4453654    
+      1460   1.9399344      1.9627639      0.43486138     6.488055     
+      1470   1.9247229      1.9440629      0.43123378     6.5292381    
+      1480   1.9213375      1.9369273      0.42866841     6.5271097    
+      1490   1.9265729      1.9383637      0.42719968     6.4940959    
+      1500   1.930987       1.9416689      0.4267225      6.4673585    
+      1510   1.9303444      1.9418498      0.42714462     6.4648027    
+      1520   1.9258423      1.940384       0.42844066     6.4834098    
+      1530   1.9131202      1.9296653      0.4306338      6.5390881    
+      1540   1.8990016      1.9101025      0.43386405     6.6052091    
+      1550   1.9012878      1.9120047      0.43834036     6.6147792    
+      1560   1.9153287      1.9388751      0.44404054     6.5851781    
+      1570   1.9266928      1.9596147      0.45057056     6.5705776    
+      1580   1.9358289      1.9745564      0.45744022     6.5674622    
+      1590   1.9415248      1.9818707      0.46425451     6.5778534    
+      1600   1.9466876      1.98498        0.47075833     6.5878483    
+      1610   1.9557175      1.9930268      0.47674103     6.5777205    
+      1620   1.9712902      2.0112337      0.48200984     6.5367922    
+      1630   1.9900646      2.0303946      0.48631888     6.4790095    
+      1640   1.9960901      2.039173       0.48947508     6.4661574    
+      1650   1.9879046      2.0329046      0.49151173     6.504063     
+      1660   1.9832967      2.0325843      0.49266284     6.5255647    
+      1670   1.9875656      2.034783       0.49313513     6.5093662    
+      1680   1.9967654      2.0492931      0.49299896     6.4699787    
+      1690   2.0025957      2.0532539      0.49216931     6.4389613    
+      1700   2.0022202      2.0424508      0.49070612     6.4276702    
+      1710   2.0083188      2.0437945      0.48879489     6.3909243    
+      1720   2.0178792      2.0439212      0.48646135     6.3411063    
+      1730   2.0210944      2.0444299      0.48367905     6.3141106    
+      1740   2.0170566      2.0337564      0.48044951     6.3158785    
+      1750   2.0099049      2.0231598      0.47693196     6.3313851    
+      1760   1.9990395      2.0132651      0.47329842     6.3631889    
+      1770   1.9823237      1.9969291      0.46970233     6.4208124    
+      1780   1.9640169      1.9798655      0.4663519      6.4879798    
+      1790   1.9457657      1.9626633      0.46348315     6.557165     
+      1800   1.9253222      1.9443136      0.46134123     6.6365286    
+      1810   1.9123385      1.9339816      0.46011796     6.6879846    
+      1820   1.9098744      1.9287702      0.45993599     6.7001355    
+      1830   1.9096278      1.9220243      0.460898       6.7020982    
+      1840   1.9223081      1.9378963      0.46303724     6.6558132    
+      1850   1.9481113      1.9718786      0.46616351     6.5618175    
+      1860   1.9704143      1.9931969      0.46987208     6.484088     
+      1870   1.9864974      2.017655       0.47377416     6.4360445    
+      1880   1.993165       2.0276398      0.47750238     6.4296162    
+      1890   1.9852177      2.0249022      0.48088382     6.4843765    
+      1900   1.9692398      2.0101062      0.4839255      6.5735477    
+      1910   1.9516968      1.9893586      0.48689095     6.6692995    
+      1920   1.9380452      1.9750949      0.49014596     6.7488323    
+      1930   1.9323223      1.9719977      0.49399992     6.7947629    
+      1940   1.9402144      1.9786701      0.49859677     6.7846787    
+      1950   1.9589972      1.9956447      0.50392573     6.7291499    
+      1960   1.979631       2.0201087      0.50984934     6.6648708    
+      1970   2.0002749      2.0392081      0.51605302     6.6026647    
+      1980   2.0143746      2.0524405      0.52221277     6.5687042    
+      1990   2.0166553      2.0466885      0.5281276      6.5835144    
+      2000   2.0130617      2.0424179      0.53381506     6.6234083    
+Loop time of 0.141455 on 4 procs for 1000 steps with 2775 atoms
+
+Performance: 610793.635 tau/day, 7069.371 timesteps/s, 19.618 Matom-step/s
+99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.05683    | 0.060353   | 0.062989   |   1.0 | 42.67
+Neigh   | 0.0072596  | 0.0077408  | 0.0081397  |   0.4 |  5.47
+Comm    | 0.0075975  | 0.010647   | 0.014725   |   3.0 |  7.53
+Output  | 0.0035631  | 0.0036749  | 0.0038919  |   0.2 |  2.60
+Modify  | 0.050043   | 0.052936   | 0.05613    |   1.2 | 37.42
+Other   |            | 0.006104   |            |       |  4.32
+
+Nlocal:         693.75 ave         799 max         589 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:            259 ave         320 max         196 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:         6092.5 ave        7344 max        4845 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 24370
+Ave neighs/atom = 8.781982
+Neighbor list builds = 35
+Dangerous builds = 0
+
+#####################################################################
+#collect data
+
+#print the applied force and total flux to ensure conservation of Jx
+variable        Fapp equal f_GD[1]
+compute         vxBulk bulk reduce sum vx
+compute         vyBulk bulk reduce sum vy
+variable        invVol equal 1.0/(lx*ly)
+variable        jx equal c_vxBulk*${invVol}
+variable        jx equal c_vxBulk*0.00025
+variable        jy equal c_vyBulk*${invVol}
+variable        jy equal c_vyBulk*0.00025
+variable        curr_step equal step
+variable        p_Fapp format Fapp %.3f
+variable        p_jx format jx %.5g
+variable        p_jy format jy %.5g
+fix             print_vCOM all print ${dump_rate}                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
+fix             print_vCOM all print 50                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
+
+#compute IK1 pressure profile
+#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627
+#use profile-unbiased temperature to remove the streaming velocity
+#from the kinetic part of the pressure
+compute         spa bulk stress/atom myTp
+
+#for the pressure profile, use the same grid as the PUT
+compute         chunkX bulk chunk/atom bin/1d x lower ${dX} units box
+compute         chunkX bulk chunk/atom bin/1d x lower 3.125 units box
+
+#output pressure profile and other profiles
+#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where
+#V is the volume of a slice
+fix             profiles bulk ave/chunk 1 1 ${dump_rate} chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
+fix             profiles bulk ave/chunk 1 1 50 chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
+
+#compute velocity profile across the pipe with a finer grid
+variable        dYnew equal ${dY}/10
+variable        dYnew equal 3.07692307692308/10
+compute         chunkY bulk chunk/atom bin/1d y center ${dYnew} units box                 region pipe
+compute         chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box                 region pipe
+fix             velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY                 vx file Vy_profile ave running overwrite
+fix             velYprof bulk ave/chunk 1 1 50 chunkY                 vx file Vy_profile ave running overwrite
+
+#full trajectory
+# dump          7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z
+# dump_modify     7 sort id
+
+run             ${run}
+run             2000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 5.139 | 5.14 | 5.141 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+      2000   2.0130617      2.0424179      0.53381506     6.6234083    
+      2010   2.011712       2.0399428      0.53937165     6.6546944    
+      2020   2.0177252      2.0516588      0.54483848     6.6575988    
+      2030   2.0192267      2.054258       0.55012466     6.6761208    
+      2040   2.0155308      2.0513866      0.55518707     6.7132509    
+      2050   2.016831       2.0539288      0.56007247     6.7306192    
+      2060   2.0213378      2.0690043      0.56479732     6.7330132    
+      2070   2.0292987      2.0799825      0.56913353     6.7186216    
+      2080   2.0342188      2.0900923      0.57283821     6.7098434    
+      2090   2.0376411      2.096351       0.57566175     6.6998818    
+      2100   2.053128       2.1238481      0.57727694     6.637431     
+      2110   2.0783941      2.1609599      0.5768993      6.5304031    
+      2120   2.0887269      2.1760645      0.57341638     6.4706853    
+      2130   2.06944        2.1522354      0.5659988      6.5099284    
+      2140   2.0380605      2.115767       0.55466476     6.5802578    
+      2150   2.0195872      2.0868424      0.54025148     6.5885111    
+      2160   2.0061251      2.069266       0.52417244     6.5682875    
+      2170   1.992682       2.0526743      0.50812177     6.5470052    
+      2180   1.9816004      2.0352692      0.49354583     6.5244099    
+      2190   1.9688265      2.0226679      0.4811848      6.5185172    
+      2200   1.9574266      2.000155       0.47107703     6.5176047    
+      2210   1.9502736      1.9925522      0.46298224     6.5078398    
+      2220   1.9475332      1.9936032      0.45641728     6.4850252    
+      2230   1.9545128      2.0045053      0.45087489     6.4291405    
+      2240   1.9627871      2.0112148      0.44588526     6.3715676    
+      2250   1.9617694      2.0073769      0.44121477     6.3541518    
+      2260   1.9579423      2.0079137      0.43675541     6.3542735    
+      2270   1.9475845      1.998983       0.43243494     6.3854071    
+      2280   1.9253275      1.9715083      0.42839782     6.464845     
+      2290   1.8996763      1.9456257      0.42496367     6.5591177    
+      2300   1.8823546      1.9240543      0.42247729     6.6211062    
+      2310   1.8844318      1.9216768      0.42116372     6.6085376    
+      2320   1.8965287      1.933936       0.42103218     6.5584198    
+      2330   1.902103       1.9433708      0.421956       6.5350698    
+      2340   1.9061826      1.950462       0.42378825     6.5228738    
+      2350   1.9180306      1.961141       0.42644522     6.489172     
+      2360   1.9296124      1.9748542      0.42981448     6.4628168    
+      2370   1.9328566      1.9718181      0.43373762     6.4721746    
+      2380   1.9360042      1.9769998      0.43819906     6.4840942    
+      2390   1.9387073      1.9778749      0.44317927     6.49778      
+      2400   1.9445619      1.9882647      0.4486142      6.4971899    
+      2410   1.9553344      1.9997412      0.45435544     6.4749774    
+      2420   1.9710783      2.0211926      0.46019236     6.4320181    
+      2430   1.9903873      2.046553       0.46575694     6.3751343    
+      2440   2.0041158      2.0721071      0.47060398     6.3415121    
+      2450   2.0020392      2.0728953      0.47431806     6.3708096    
+      2460   1.9839851      2.0568906      0.47681718     6.465129     
+      2470   1.9566365      2.0258852      0.47838596     6.5966256    
+      2480   1.929674       2.0032606      0.47952215     6.7260074    
+      2490   1.9153613      1.990031       0.48061628     6.8035919    
+      2500   1.9188373      1.9920514      0.4819225      6.8075788    
+      2510   1.9371656      2.0138698      0.48343533     6.7492701    
+      2520   1.9566481      2.0340995      0.48485699     6.6821181    
+      2530   1.9636141      2.0389496      0.48583392     6.6581326    
+      2540   1.9585172      2.0207113      0.48622314     6.6762792    
+      2550   1.9516934      2.0024186      0.48621721     6.6980104    
+      2560   1.9509543      1.9960852      0.48612286     6.6946311    
+      2570   1.9601672      2.0072552      0.48602872     6.6528934    
+      2580   1.973804       2.0230879      0.48576601     6.5942862    
+      2590   1.9788378      2.034436       0.48505027     6.5689819    
+      2600   1.9716493      2.0208578      0.48368043     6.5897554    
+      2610   1.9618006      2.007098       0.48174365     6.6188626    
+      2620   1.9631458      2.0075461      0.4793429      6.6026194    
+      2630   1.9706918      2.0174955      0.47638698     6.5591053    
+      2640   1.9759585      2.0213828      0.47264742     6.5198595    
+      2650   1.9761708      2.0225139      0.46794373     6.4977306    
+      2660   1.9611574      2.0083871      0.46221598     6.5299021    
+      2670   1.9342882      1.9720247      0.45576624     6.6034695    
+      2680   1.9142009      1.9520382      0.44913109     6.6474082    
+      2690   1.9052096      1.9428107      0.4426988      6.645123     
+      2700   1.902446       1.9459937      0.43672046     6.6152926    
+      2710   1.9099036      1.9594727      0.43120889     6.5473804    
+      2720   1.9180788      1.9767479      0.42599739     6.4792536    
+      2730   1.9142892      1.9798275      0.42092791     6.4604982    
+      2740   1.9019844      1.9674244      0.41601841     6.4795855    
+      2750   1.8895632      1.958412       0.41144638     6.5037424    
+      2760   1.8824401      1.9494985      0.40739848     6.5113925    
+      2770   1.8852759      1.9525073      0.40398809     6.484535     
+      2780   1.8998168      1.9664907      0.40114076     6.4159782    
+      2790   1.9153937      1.9810349      0.39863439     6.346934     
+      2800   1.9162707      1.9824285      0.39627973     6.3364828    
+      2810   1.9087999      1.9666258      0.39408314     6.360755     
+      2820   1.9073152      1.956153       0.39226387     6.3655719    
+      2830   1.9091743      1.9493705      0.39098546     6.3595054    
+      2840   1.9042021      1.9424118      0.39036698     6.381752     
+      2850   1.8901401      1.9353495      0.39057524     6.4417859    
+      2860   1.872943       1.915215       0.39190057     6.5158585    
+      2870   1.8732626      1.9181551      0.39474702     6.5269257    
+      2880   1.8931021      1.9396049      0.39938934     6.467715     
+      2890   1.9217069      1.9733171      0.40581935     6.3811936    
+      2900   1.9452213      1.9949806      0.41374968     6.3217226    
+      2910   1.9591065      2.0105363      0.42280483     6.3087055    
+      2920   1.9649158      2.0234068      0.43256139     6.3353204    
+      2930   1.9647653      2.0265233      0.4425691      6.3902862    
+      2940   1.9623876      2.0281154      0.45237409     6.4560778    
+      2950   1.9591057      2.0276078      0.46164197     6.5239614    
+      2960   1.9556907      2.0254377      0.47016674     6.5883236    
+      2970   1.9524475      2.0203546      0.47782337     6.6457078    
+      2980   1.9556442      2.0212175      0.48459527     6.6731473    
+      2990   1.9663638      2.0285202      0.49047217     6.667322     
+      3000   1.976263       2.0326354      0.49540098     6.6601492    
+      3010   1.9734917      2.0251301      0.49938916     6.6970878    
+      3020   1.955368       1.9974693      0.50265656     6.7865104    
+      3030   1.9476644      1.9780945      0.50564273     6.8327176    
+      3040   1.9584769      1.9887952      0.50867872     6.8046262    
+      3050   1.9705616      2.0030557      0.51168699     6.7669575    
+      3060   1.9766986      2.0112576      0.51444822     6.74919      
+      3070   1.9766671      2.0076853      0.51685838     6.7523339    
+      3080   1.9763383      2.0045916      0.51896849     6.7532253    
+      3090   1.9855877      2.0260371      0.52081441     6.7160131    
+      3100   2.0011042      2.042205       0.52215192     6.653598     
+      3110   2.0039819      2.0511266      0.52275172     6.6355885    
+      3120   1.9958773      2.0457899      0.52253307     6.6565817    
+      3130   1.9933925      2.04521        0.52158082     6.6543706    
+      3140   1.9936643      2.0477262      0.51996279     6.639564     
+      3150   1.9921223      2.0455965      0.51768794     6.6291901    
+      3160   1.9914788      2.0365842      0.51483187     6.6154874    
+      3170   1.9922866      2.0422451      0.51144091     6.5976334    
+      3180   1.9872806      2.0376593      0.50747923     6.6043774    
+      3190   1.9708577      2.0198422      0.50308657     6.6551127    
+      3200   1.9534272      1.9982319      0.49857904     6.7093718    
+      3210   1.9423425      1.9876311      0.49429833     6.7370529    
+      3220   1.941974       1.984738       0.49043179     6.7218879    
+      3230   1.9456357      1.9916666      0.48697785     6.6917144    
+      3240   1.9392412      1.9874858      0.48388805     6.7004046    
+      3250   1.9312152      1.9814714      0.4812083      6.7175714    
+      3260   1.9364393      1.9840125      0.47897357     6.6870787    
+      3270   1.9490184      1.9871802      0.47715672     6.6308261    
+      3280   1.9578901      1.9917218      0.47568803     6.5896589    
+      3290   1.9598612      1.9918098      0.47449561     6.5756965    
+      3300   1.9538424      1.9845316      0.47357576     6.5931068    
+      3310   1.944957       1.9676243      0.47302774     6.6211221    
+      3320   1.9479975      1.9720828      0.47296613     6.6058089    
+      3330   1.9569283      1.98719        0.47330356     6.5698601    
+      3340   1.9558114      1.9861834      0.47383928     6.5729191    
+      3350   1.9461606      1.9777192      0.47452365     6.6090135    
+      3360   1.942095       1.9776297      0.47540879     6.6255417    
+      3370   1.9482423      1.981145       0.47643851     6.6032207    
+      3380   1.9564098      1.992645       0.47752314     6.5736007    
+      3390   1.9607986      2.0006048      0.47852085     6.5587349    
+      3400   1.9595637      2.0047228      0.47933656     6.5656692    
+      3410   1.9628181      2.013785       0.47991082     6.5570579    
+      3420   1.9698466      2.0200788      0.48018617     6.536373     
+      3430   1.969877       2.0210764      0.48013786     6.543084     
+      3440   1.96327        2.0103631      0.47979187     6.5761448    
+      3450   1.9566516      1.9996494      0.47933398     6.6098616    
+      3460   1.9511915      1.9976175      0.47891646     6.6401481    
+      3470   1.9410601      1.9950284      0.47859124     6.6862584    
+      3480   1.9307395      1.98193        0.47840998     6.7307929    
+      3490   1.9206678      1.9678856      0.47853003     6.7702613    
+      3500   1.9139405      1.955324       0.47914241     6.7934071    
+      3510   1.9206383      1.9571761      0.48041531     6.763312     
+      3520   1.9449301      1.9816996      0.4823109      6.6651452    
+      3530   1.9752924      2.0115126      0.48452681     6.5438659    
+      3540   1.9951599      2.037759       0.48660438     6.463461     
+      3550   2.00071        2.0413872      0.48813252     6.4405933    
+      3560   1.9939017      2.0277566      0.48901382     6.4684771    
+      3570   1.9766844      2.0031366      0.48946452     6.5392906    
+      3580   1.9600494      1.9790718      0.48988281     6.6106542    
+      3590   1.9522334      1.9727673      0.49062615     6.6517495    
+      3600   1.9522007      1.9829458      0.49183552     6.6635632    
+      3610   1.9614098      1.9992781      0.49340617     6.6407777    
+      3620   1.9739926      2.0159629      0.49511752     6.6062456    
+      3630   1.9726539      2.0152219      0.49675445     6.6254361    
+      3640   1.9613098      2.0017247      0.49829012     6.6828523    
+      3650   1.9577727      2.0000723      0.49991877     6.7111789    
+      3660   1.9626403      2.0037309      0.50175296     6.7072182    
+      3670   1.9603974      1.9937256      0.50383808     6.7277464    
+      3680   1.9532611      1.9846903      0.50638429     6.766139     
+      3690   1.9541656      1.9798331      0.50962883     6.7752527    
+      3700   1.9656726      1.9951191      0.51377056     6.7462001    
+      3710   1.9834474      2.0193011      0.5187681      6.6957856    
+      3720   2.0017373      2.0396413      0.52433682     6.6470375    
+      3730   2.0109702      2.0469463      0.53011728     6.6363717    
+      3740   2.0096858      2.0458572      0.53588234     6.6682278    
+      3750   2.0066189      2.0519842      0.54153099     6.7085484    
+      3760   2.0096126      2.0561094      0.54689937     6.7250789    
+      3770   2.0117777      2.0668795      0.55183559     6.7400962    
+      3780   2.0154601      2.0763941      0.55607392     6.7423369    
+      3790   2.0313954      2.0972106      0.55930714     6.6920109    
+      3800   2.0496133      2.1176374      0.56110467     6.6271089    
+      3810   2.0553084      2.1205041      0.56098738     6.6034668    
+      3820   2.0478771      2.1131255      0.5587031      6.6239896    
+      3830   2.0342107      2.0991257      0.55418078     6.6632309    
+      3840   2.0142205      2.0767165      0.54756321     6.7196407    
+      3850   1.9879527      2.0516847      0.53919957     6.7932756    
+      3860   1.9593315      2.0232738      0.52966136     6.8686983    
+      3870   1.9362884      1.9952027      0.51970092     6.9156687    
+      3880   1.9292997      1.9883081      0.50996282     6.8957696    
+      3890   1.9372438      1.9978667      0.50073929     6.8160963    
+      3900   1.949918       2.0107188      0.49208883     6.7186535    
+      3910   1.9547594      2.0160936      0.48397839     6.6537348    
+      3920   1.9543567      2.0191268      0.47640162     6.6136067    
+      3930   1.9582199      2.0200359      0.46933873     6.5629726    
+      3940   1.9644631      2.0304625      0.4627222      6.5077177    
+      3950   1.9645882      2.0301829      0.45644411     6.4795258    
+      3960   1.9546999      2.0197242      0.45050583     6.4943664    
+      3970   1.9424307      2.0063453      0.44500625     6.5237707    
+      3980   1.9281472      1.9910524      0.440105       6.5640156    
+      3990   1.9168821      1.9763691      0.43594018     6.592621     
+      4000   1.9150056      1.9752502      0.43256475     6.585564     
+Loop time of 0.29535 on 4 procs for 2000 steps with 2775 atoms
+
+Performance: 585068.702 tau/day, 6771.628 timesteps/s, 18.791 Matom-step/s
+98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.11499    | 0.12105    | 0.12753    |   1.6 | 40.99
+Neigh   | 0.015593   | 0.01655    | 0.017426   |   0.6 |  5.60
+Comm    | 0.011343   | 0.020696   | 0.029105   |   5.0 |  7.01
+Output  | 0.0076551  | 0.010557   | 0.01165    |   1.6 |  3.57
+Modify  | 0.10677    | 0.11421    | 0.1196     |   1.4 | 38.67
+Other   |            | 0.01228    |            |       |  4.16
+
+Nlocal:         693.75 ave         801 max         584 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:         256.25 ave         313 max         200 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:        6078.25 ave        7398 max        4746 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 24313
+Ave neighs/atom = 8.7614414
+Neighbor list builds = 75
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.1 b/examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.1
deleted file mode 100644
index bb9167f490..0000000000
--- a/examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.1
+++ /dev/null
@@ -1,909 +0,0 @@
-LAMMPS (6 Jul 2017)
-  using 1 OpenMP thread(s) per MPI task
-#LAMMPS input script
-#in.GD
-#see README for details
-
-###############################################################################
-#initialize variables
-clear
-  using 1 OpenMP thread(s) per MPI task
-
-#frequency for outputting info (timesteps)
-variable        dump_rate       equal 50
-variable        thermo_rate     equal 10
-
-#equilibration time (timesteps)
-variable        equil           equal 1000
-
-#stabilization time (timesteps to reach steady-state)
-variable        stabil          equal 1000
-
-#data collection time (timesteps)
-variable        run             equal 2000
-
-#length of pipe
-variable        L               equal 30
-
-#width of pipe
-variable        d               equal 20
-
-#flux (mass/sigma*tau)
-variable        J               equal 0.1
-
-#simulation box dimensions
-variable        Lx              equal 100
-variable        Ly              equal 40
-
-#bulk fluid density
-variable        dens            equal 0.8
-
-#lattice spacing for wall atoms
-variable        aWall           equal 1.0 #1.7472
-
-#timestep
-variable        ts              equal 0.001
-
-#temperature
-variable        T               equal 2.0
-
-#thermostat damping constant
-variable        tdamp           equal ${ts}*100
-variable        tdamp           equal 0.001*100
-
-units           lj
-dimension       2
-atom_style      atomic
-
-
-###############################################################################
-#create box
-
-#create lattice with the spacing aWall
-variable        rhoWall         equal ${aWall}^(-2)
-variable        rhoWall         equal 1^(-2)
-lattice         sq ${rhoWall}
-lattice         sq 1
-Lattice spacing in x,y,z = 1 1 1
-
-#modify input dimensions to be multiples of aWall
-variable        L1 equal round($L/${aWall})*${aWall}
-variable        L1 equal round(30/${aWall})*${aWall}
-variable        L1 equal round(30/1)*${aWall}
-variable        L1 equal round(30/1)*1
-variable        d1 equal round($d/${aWall})*${aWall}
-variable        d1 equal round(20/${aWall})*${aWall}
-variable        d1 equal round(20/1)*${aWall}
-variable        d1 equal round(20/1)*1
-variable        Ly1 equal round(${Ly}/${aWall})*${aWall}
-variable        Ly1 equal round(40/${aWall})*${aWall}
-variable        Ly1 equal round(40/1)*${aWall}
-variable        Ly1 equal round(40/1)*1
-variable        Lx1 equal round(${Lx}/${aWall})*${aWall}
-variable        Lx1 equal round(100/${aWall})*${aWall}
-variable        Lx1 equal round(100/1)*${aWall}
-variable        Lx1 equal round(100/1)*1
-
-#create simulation box
-variable        lx2 equal ${Lx1}/2
-variable        lx2 equal 100/2
-variable        ly2 equal ${Ly1}/2
-variable        ly2 equal 40/2
-region          simbox block -${lx2} ${lx2} -${ly2} ${ly2} 0 0.1 units box
-region          simbox block -50 ${lx2} -${ly2} ${ly2} 0 0.1 units box
-region          simbox block -50 50 -${ly2} ${ly2} 0 0.1 units box
-region          simbox block -50 50 -20 ${ly2} 0 0.1 units box
-region          simbox block -50 50 -20 20 0 0.1 units box
-create_box      2 simbox
-Created orthogonal box = (-50 -20 0) to (50 20 0.1)
-  1 by 1 by 1 MPI processor grid
-
-#####################################################################
-#set up potential
-
-mass            1 1.0           #fluid atoms
-mass            2 1.0           #wall atoms
-
-pair_style      lj/cut 2.5
-pair_modify     shift yes
-pair_coeff      1 1 1.0 1.0 2.5
-pair_coeff      1 2 1.0 1.0 1.12246
-pair_coeff      2 2 0.0 0.0
-
-neigh_modify  exclude type 2 2
-
-timestep        ${ts}
-timestep        0.001
-
-#####################################################################
-#create atoms
-
-#create wall atoms everywhere
-create_atoms    2 box
-Created 4000 atoms
-
-#define region which is "walled off"
-variable        dhalf equal ${d1}/2
-variable        dhalf equal 20/2
-variable        Lhalf equal ${L1}/2
-variable        Lhalf equal 30/2
-region          walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
-region          walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
-region          walltop block -15 15 ${dhalf} EDGE -0.1 0.1                 units box
-region          walltop block -15 15 10 EDGE -0.1 0.1                 units box
-region          wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
-region          wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
-region          wallbot block -15 15 EDGE -${dhalf} -0.1 0.1                 units box
-region          wallbot block -15 15 EDGE -10 -0.1 0.1                 units box
-region          outsidewall union 2 walltop wallbot side out
-
-#remove wall atoms outside wall region
-group           outside region outsidewall
-3349 atoms in group outside
-delete_atoms    group outside
-Deleted 3349 atoms, new total = 651
-
-#remove wall atoms that aren't on edge of wall region
-variable        x1 equal ${Lhalf}-${aWall}
-variable        x1 equal 15-${aWall}
-variable        x1 equal 15-1
-variable        y1 equal ${dhalf}+${aWall}
-variable        y1 equal 10+${aWall}
-variable        y1 equal 10+1
-region          insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box
-region          insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box
-region          insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box
-region          insideTop block -14 14 11 EDGE -0.1 0.1 units box
-region          insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box
-region          insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box
-region          insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box
-region          insideBot block -14 14 EDGE -11 -0.1 0.1 units box
-region          insideWall union 2 insideTop insideBot
-group           insideWall region insideWall
-551 atoms in group insideWall
-delete_atoms    group insideWall
-Deleted 551 atoms, new total = 100
-
-#define new lattice, to give correct fluid density
-#y lattice const must be a multiple of aWall
-variable        atrue equal ${dens}^(-1/2)
-variable        atrue equal 0.8^(-1/2)
-variable        ay equal round(${atrue}/${aWall})*${aWall}
-variable        ay equal round(1.11803398874989/${aWall})*${aWall}
-variable        ay equal round(1.11803398874989/1)*${aWall}
-variable        ay equal round(1.11803398874989/1)*1
-
-#choose x lattice const to give correct density
-variable        ax equal (${ay}*${dens})^(-1)
-variable        ax equal (1*${dens})^(-1)
-variable        ax equal (1*0.8)^(-1)
-
-#change Lx to be multiple of ax
-variable        Lx1 equal round(${Lx}/${ax})*${ax}
-variable        Lx1 equal round(100/${ax})*${ax}
-variable        Lx1 equal round(100/1.25)*${ax}
-variable        Lx1 equal round(100/1.25)*1.25
-variable        lx2 equal ${Lx1}/2
-variable        lx2 equal 100/2
-change_box      all x final -${lx2} ${lx2} units box
-change_box      all x final -50 ${lx2} units box
-change_box      all x final -50 50 units box
-  orthogonal box = (-50 -20 0) to (50 20 0.1)
-
-#define new lattice
-lattice         custom ${dens}                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-lattice         custom 0.8                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-Lattice spacing in x,y,z = 1.25 1 1
-
-#fill in rest of box with bulk particles
-variable        delta equal 0.001
-variable        Ldelt equal ${Lhalf}+${delta}
-variable        Ldelt equal 15+${delta}
-variable        Ldelt equal 15+0.001
-variable        dDelt equal ${dhalf}-${delta}
-variable        dDelt equal 10-${delta}
-variable        dDelt equal 10-0.001
-region          left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box
-region          left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box
-region          right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box
-region          right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box
-region          pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1                 units box
-
-region          bulk union 3 left pipe right
-create_atoms    1 region bulk
-Created 2675 atoms
-
-group           bulk type 1
-2675 atoms in group bulk
-group           wall type 2
-100 atoms in group wall
-
-#remove atoms that are too close to wall
-delete_atoms    overlap 0.9 bulk wall
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 72 29 1
-  2 neighbor lists, perpetual/occasional/extra = 1 1 0
-  (1) command delete_atoms, occasional
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/2d
-      bin: standard
-  (2) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Deleted 0 atoms, new total = 2775
-
-neighbor        0.3 bin
-neigh_modify    delay 0 every 1 check yes
-neigh_modify    exclude group wall wall
-
-velocity        bulk create $T 78915 dist gaussian rot yes mom yes loop geom
-velocity        bulk create 2 78915 dist gaussian rot yes mom yes loop geom
-
-#####################################################################
-#set up PUT
-#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172
-
-#average number of particles per box, Evans and Morriss used 2.0
-variable        NperBox equal 8.0
-
-#calculate box sizes
-variable        boxSide equal sqrt(${NperBox}/${dens})
-variable        boxSide equal sqrt(8/${dens})
-variable        boxSide equal sqrt(8/0.8)
-variable        nX equal round(lx/${boxSide})
-variable        nX equal round(lx/3.16227766016838)
-variable        nY equal round(ly/${boxSide})
-variable        nY equal round(ly/3.16227766016838)
-variable        dX equal lx/${nX}
-variable        dX equal lx/32
-variable        dY equal ly/${nY}
-variable        dY equal ly/13
-
-#temperature of fluid (excluding wall)
-compute         myT bulk temp
-
-#profile-unbiased temperature of fluid
-compute         myTp bulk temp/profile 1 1 0 xy ${nX} ${nY}
-compute         myTp bulk temp/profile 1 1 0 xy 32 ${nY}
-compute         myTp bulk temp/profile 1 1 0 xy 32 13
-
-#thermo setup
-thermo          ${thermo_rate}
-thermo          10
-thermo_style    custom step c_myT c_myTp etotal press
-
-#dump initial configuration
-# dump            55 all custom 1 all.init.lammpstrj id type x y z vx vy vz
-# dump            56 wall custom 1 wall.init.lammpstrj id type x y z
-# dump_modify     55 sort id
-# dump_modify     56 sort id
-run             0
-WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 72 29 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
-Step c_myT c_myTp TotEng Press 
-       0            2    2.0555109   0.77892922    7.3417096 
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 2775 atoms
-
-314.6% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0          | 0          | 0          |   0.0 |  0.00
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 9.537e-07  |            |       |100.00
-
-Nlocal:    2775 ave 2775 max 2775 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    510 ave 510 max 510 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    26406 ave 26406 max 26406 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 26406
-Ave neighs/atom = 9.51568
-Neighbor list builds = 0
-Dangerous builds = 0
-# undump          55
-# undump          56
-
-#####################################################################
-#equilibrate without GD
-
-fix             nvt bulk nvt temp $T $T ${tdamp}
-fix             nvt bulk nvt temp 2 $T ${tdamp}
-fix             nvt bulk nvt temp 2 2 ${tdamp}
-fix             nvt bulk nvt temp 2 2 0.1
-fix_modify      nvt temp myTp
-WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1395)
-fix             2 bulk enforce2d
-
-run             ${equil}
-run             1000
-Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes
-Step c_myT c_myTp TotEng Press 
-       0            2    2.0555109   0.77892922    7.3417096 
-      10    1.9173594    1.9390034   0.77876976    7.6702228 
-      20    1.7033394    1.6974676   0.77977799    8.5614784 
-      30    1.5026161    1.4723993   0.78456655    9.4308258 
-      40    1.4880481    1.4591602   0.79486693    9.6134304 
-      50    1.6192437    1.6150635   0.81109069    9.2592835 
-      60    1.7404087    1.7583444   0.82955456     8.952392 
-      70    1.7757591    1.8006606    0.8452778    8.9717917 
-      80    1.7573847    1.7813629   0.85769389    9.1936368 
-      90    1.7491183    1.7726908   0.86882429    9.3712357 
-     100    1.7798944    1.8079583   0.88029084    9.3871755 
-     110    1.8440582    1.8793133   0.89259397    9.2582848 
-     120    1.9191606    1.9673434   0.90533438    9.0680574 
-     130    1.9883299    2.0484299   0.91755461      8.88117 
-     140    2.0463366    2.1111872   0.92818114    8.7184178 
-     150    2.0953769     2.167849   0.93639789    8.5713408 
-     160    2.1442147    2.2216228   0.94145082    8.4082835 
-     170    2.1797848    2.2631458   0.94246877    8.2767903 
-     180    2.1863476    2.2700986   0.93873326    8.2311689 
-     190    2.1832866    2.2710551   0.93003012    8.1959062 
-     200    2.1937154    2.2868403   0.91642537    8.0842007 
-     210    2.2022708    2.2915142   0.89824533    7.9575312 
-     220    2.1884715    2.2770564   0.87677613    7.9000591 
-     230    2.1671124    2.2496063   0.85409501    7.8673156 
-     240    2.1560417    2.2379998   0.83167878    7.8003228 
-     250    2.1421449    2.2240624   0.81004723    7.7491508 
-     260    2.1172164    2.1971044   0.78931978    7.7457415 
-     270    2.0856847    2.1672998   0.76956352    7.7719788 
-     280    2.0670685    2.1449303   0.75073364    7.7524614 
-     290    2.0639481    2.1428374   0.73258016    7.6727716 
-     300     2.055776    2.1361719    0.7147669    7.6095248 
-     310     2.038425    2.1209353   0.69722853    7.5797085 
-     320    2.0203023    2.1066031   0.68006634    7.5521081 
-     330    2.0118478    2.1039797   0.66330302    7.4877535 
-     340    2.0159442    2.1096258   0.64673694    7.3761703 
-     350    2.0166408    2.1075061   0.63020017       7.2788 
-     360    2.0059407    2.0806316   0.61387618    7.2263941 
-     370    1.9964281    2.0642074   0.59814148    7.1728041 
-     380    1.9918446    2.0567527   0.58303017     7.101597 
-     390     1.992835    2.0548138   0.56852431    7.0084774 
-     400    2.0012934    2.0615016   0.55438401    6.8865948 
-     410    2.0084291     2.073418   0.54034073    6.7697478 
-     420     2.007464    2.0786717   0.52617041    6.6849032 
-     430    1.9983712    2.0704366   0.51188183    6.6323103 
-     440    1.9884651    2.0588515   0.49765394    6.5868356 
-     450     1.982221    2.0467396    0.4837102    6.5311681 
-     460    1.9738673     2.031238   0.47021649    6.4882783 
-     470    1.9574246    2.0060447   0.45740021    6.4814923 
-     480    1.9361065    1.9734507   0.44557947    6.4995199 
-     490    1.9251024    1.9562469   0.43506067    6.4858343 
-     500    1.9279545    1.9572145   0.42577835    6.4274765 
-     510    1.9267504    1.9570246   0.41755013    6.3927027 
-     520    1.9093405    1.9393872   0.41031829    6.4281888 
-     530    1.8820555    1.9060756   0.40432569    6.5099401 
-     540      1.86537    1.8912682    0.3999087      6.55843 
-     550    1.8694252    1.9043192   0.39717519    6.5337875 
-     560    1.8835224    1.9294105   0.39589322    6.4760141 
-     570    1.8898719    1.9462433   0.39573596    6.4520041 
-     580    1.8887698    1.9472764   0.39649878    6.4602989 
-     590    1.8945125    1.9550624   0.39810844    6.4470226 
-     600    1.9106571    1.9735939   0.40045321    6.3971026 
-     610    1.9273243      1.98509   0.40330026    6.3474421 
-     620    1.9351802    1.9888986    0.4064498    6.3340566 
-     630    1.9337889    1.9846794   0.40981479    6.3610556 
-     640    1.9257018    1.9757153    0.4134641    6.4184721 
-     650    1.9204429    1.9718256   0.41750942    6.4679594 
-     660    1.9220449    1.9701963   0.42202455    6.4919724 
-     670    1.9230578    1.9707406    0.4270412    6.5178484 
-     680    1.9204554    1.9740485   0.43255127    6.5572507 
-     690    1.9201811    1.9762854   0.43847123    6.5869126 
-     700    1.9271511    1.9867455   0.44474356    6.5882669 
-     710    1.9418851    2.0042477   0.45120727     6.558573 
-     720    1.9544547    2.0186724    0.4576061    6.5338329 
-     730    1.9687971    2.0326169   0.46367507    6.4988775 
-     740    1.9830308    2.0466267   0.46920367    6.4618136 
-     750    1.9936981    2.0526606   0.47397868    6.4367349 
-     760    2.0008431    2.0535449   0.47786748    6.4249001 
-     770    1.9982133    2.0483219   0.48085757    6.4504786 
-     780    1.9841544    2.0311693   0.48306488    6.5200512 
-     790    1.9683122    2.0158738   0.48475632    6.5959263 
-     800    1.9604618     2.003224   0.48619405    6.6392559 
-     810    1.9629155    2.0075077   0.48756075    6.6406486 
-     820    1.9683056    2.0110554   0.48883443    6.6269424 
-     830     1.975409    2.0189161   0.48995399    6.6030215 
-     840    1.9897264     2.035016    0.4907852    6.5485575 
-     850    2.0094338    2.0555358   0.49104505    6.4719926 
-     860    2.0217589    2.0643603   0.49040437    6.4233305 
-     870    2.0147718    2.0641627   0.48866908    6.4491964 
-     880    1.9883859    2.0324092   0.48592007    6.5488061 
-     890    1.9625853    2.0028776   0.48263002    6.6452734 
-     900    1.9520401    1.9889124   0.47925524    6.6808078 
-     910    1.9559583    1.9952984   0.47597346    6.6573059 
-     920    1.9657244    2.0083503   0.47268726    6.6073704 
-     930     1.969288    2.0152339    0.4692054    6.5780416 
-     940    1.9652206    2.0116384    0.4654438    6.5769812 
-     950    1.9567495    1.9960693   0.46147541    6.5942022 
-     960    1.9418452     1.980858   0.45753557    6.6369454 
-     970    1.9247196    1.9585585   0.45390337    6.6888821 
-     980    1.9128262    1.9481721   0.45090045    6.7198221 
-     990    1.9167211    1.9451096   0.44869731    6.6912394 
-    1000     1.935529    1.9662384   0.44728238    6.6079829 
-Loop time of 1.307 on 1 procs for 1000 steps with 2775 atoms
-
-Performance: 66105.601 tau/day, 765.111 timesteps/s
-98.7% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.7676     | 0.7676     | 0.7676     |   0.0 | 58.73
-Neigh   | 0.088947   | 0.088947   | 0.088947   |   0.0 |  6.81
-Comm    | 0.0094135  | 0.0094135  | 0.0094135  |   0.0 |  0.72
-Output  | 0.019547   | 0.019547   | 0.019547   |   0.0 |  1.50
-Modify  | 0.39755    | 0.39755    | 0.39755    |   0.0 | 30.42
-Other   |            | 0.02394    |            |       |  1.83
-
-Nlocal:    2775 ave 2775 max 2775 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    527 ave 527 max 527 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    24332 ave 24332 max 24332 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 24332
-Ave neighs/atom = 8.76829
-Neighbor list builds = 38
-Dangerous builds = 0
-
-#####################################################################
-#initialize the COM velocity and run to achieve steady-state
-
-#calculate velocity to add: V=J/rho_total
-variable        Vadd            equal $J*lx*ly/count(bulk)
-variable        Vadd            equal 0.1*lx*ly/count(bulk)
-
-#first remove any COM velocity, then add back the streaming velocity
-velocity        bulk zero linear
-velocity        bulk set ${Vadd} 0.0 0.0 units box sum yes mom no
-velocity        bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no
-
-fix             GD bulk flow/gauss 1 0 0 #energy yes
-#fix_modify     GD energy yes
-
-run             ${stabil}
-run             1000
-Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes
-Step c_myT c_myTp TotEng Press 
-    1000    1.9466974    1.9662384   0.45804438     6.615449 
-    1010    1.9605467    1.9815754   0.45717241    6.5545496 
-    1020    1.9560139    1.9823875   0.45660431    6.5672421 
-    1030    1.9348326    1.9691606   0.45633148    6.6463667 
-    1040    1.9167809    1.9449522   0.45657707    6.7139486 
-    1050    1.9193541     1.943342   0.45767968    6.7014054 
-    1060    1.9410751    1.9720491   0.45967742    6.6150379 
-    1070    1.9658493    1.9964883   0.46221539    6.5178418 
-    1080    1.9767205    2.0074304   0.46491236    6.4768594 
-    1090    1.9714544    2.0003054   0.46759126    6.5026957 
-    1100    1.9647035    1.9927455    0.4703109    6.5400181 
-    1110    1.9657667    1.9959656   0.47317481    6.5519094 
-    1120    1.9706062    1.9980802     0.476185    6.5512675 
-    1130    1.9747655    2.0062292   0.47932281     6.554091 
-    1140    1.9761245    2.0075076   0.48248327    6.5670381 
-    1150    1.9744197    2.0073027   0.48562483    6.5914441 
-    1160    1.9722698    2.0046687   0.48874207    6.6165575 
-    1170    1.9692145    2.0013845   0.49187442    6.6438115 
-    1180    1.9665609    1.9970724   0.49508053    6.6693821 
-    1190    1.9625031    1.9908427   0.49843816    6.7002606 
-    1200     1.960528     1.993084   0.50203044    6.7237076 
-    1210    1.9649156    1.9981485   0.50587066    6.7217755 
-    1220    1.9788059    2.0134511   0.50987442    6.6833452 
-    1230    1.9952283    2.0343101   0.51379781    6.6340278 
-    1240    2.0039391    2.0494196   0.51730872    6.6129751 
-    1250    2.0019006    2.0526773   0.52014603    6.6320217 
-    1260    1.9974025    2.0528914   0.52221385    6.6601786 
-    1270    1.9953949    2.0561121    0.5234754    6.6796142 
-    1280    1.9893864    2.0470375    0.5238632    6.7140134 
-    1290    1.9694951     2.019253    0.5235093     6.798442 
-    1300    1.9473901    1.9965919   0.52280384    6.8863369 
-    1310    1.9511151     2.006161   0.52203882    6.8700917 
-    1320     1.979341    2.0388959   0.52106938    6.7529595 
-    1330    2.0073235    2.0720045   0.51935291    6.6297731 
-    1340    2.0202482    2.0841419   0.51624273      6.55803 
-    1350    2.0177489    2.0669046   0.51142591    6.5401753 
-    1360    2.0069274      2.04717   0.50505824    6.5506533 
-    1370     1.994854    2.0311383   0.49743042    6.5633001 
-    1380    1.9793176    2.0077184   0.48890503    6.5859072 
-    1390    1.9580907    1.9839831   0.48004316    6.6288992 
-    1400    1.9415542    1.9594192   0.47143599    6.6534105 
-    1410    1.9405188    1.9591825   0.46353105     6.620549 
-    1420    1.9504784    1.9730647   0.45640199    6.5471784 
-    1430    1.9594158    1.9819854   0.44995052    6.4802874 
-    1440    1.9615108    1.9863792   0.44406411      6.44391 
-    1450    1.9544127    1.9806249   0.43873409    6.4484818 
-    1460    1.9384927    1.9614953   0.43408605    6.4905259 
-    1470    1.9214711    1.9425515   0.43035972    6.5390434 
-    1480    1.9170761    1.9300809   0.42775046    6.5409502 
-    1490    1.9242904    1.9385731   0.42631007    6.5005057 
-    1500    1.9307133    1.9446119    0.4258836    6.4660754 
-    1510    1.9303576    1.9435389   0.42633976    6.4616415 
-    1520    1.9248382    1.9408306   0.42765441    6.4832059 
-    1530    1.9120794    1.9278123   0.42986958    6.5380951 
-    1540     1.899122    1.9125029    0.4331459    6.5987181 
-    1550    1.9030956    1.9187821   0.43765067    6.6012019 
-    1560    1.9182961    1.9453782   0.44330842    6.5674222 
-    1570    1.9272863    1.9613129   0.44971962    6.5619794 
-    1580     1.931679    1.9698134   0.45643436    6.5780809 
-    1590    1.9336692    1.9728684   0.46314752    6.6035675 
-    1600     1.938895    1.9823104   0.46964519    6.6138411 
-    1610    1.9510838    1.9937914   0.47568807    6.5916989 
-    1620    1.9685387    2.0087314   0.48102339    6.5424432 
-    1630    1.9894416    2.0295715   0.48539861    6.4757743 
-    1640    1.9982699    2.0426949   0.48860411    6.4512418 
-    1650    1.9901677    2.0363837   0.49062424    6.4879985 
-    1660    1.9814216    2.0291326   0.49172203    6.5248034 
-    1670    1.9812111    2.0293629   0.49218297    6.5253876 
-    1680    1.9903906    2.0408376   0.49211747    6.4852787 
-    1690    2.0015983    2.0538843    0.4914581    6.4325081 
-    1700     2.009727    2.0503407   0.49011163    6.3878577 
-    1710    2.0167822    2.0531002    0.4881688    6.3477054 
-    1720    2.0189021    2.0445033   0.48564798    6.3273063 
-    1730    2.0129713    2.0354734   0.48270666    6.3385541 
-    1740    2.0048763    2.0199836   0.47950943    6.3587586 
-    1750    1.9994843    2.0085942   0.47624908    6.3694119 
-    1760    1.9940025    2.0072098   0.47305283    6.3816295 
-    1770    1.9817431    1.9974066   0.46994486    6.4224295 
-    1780     1.965171    1.9805421    0.4670779    6.4832371 
-    1790    1.9474078    1.9662605   0.46466823    6.5516524 
-    1800    1.9286009    1.9507751   0.46292015    6.6263366 
-    1810    1.9168087    1.9437961   0.46199899    6.6759834 
-    1820    1.9107555    1.9306323   0.46204129    6.7029857 
-    1830    1.9135569     1.930819   0.46316484    6.6949737 
-    1840    1.9345342    1.9553413   0.46532704    6.6178988 
-    1850    1.9630349    1.9929548   0.46822932    6.5137866 
-    1860    1.9820746    2.0188839   0.47135068    6.4489028 
-    1870    1.9834959    2.0217145   0.47427805    6.4552721 
-    1880    1.9731564    2.0120293   0.47692755    6.5100251 
-    1890    1.9653605    2.0070624   0.47943307    6.5594235 
-    1900    1.9630631    2.0095488   0.48192185    6.5912876 
-    1910    1.9556778    2.0035006   0.48443107    6.6437189 
-    1920    1.9408788    1.9828296   0.48710124    6.7228731 
-    1930    1.9292393    1.9732376   0.49025327    6.7880112 
-    1940    1.9263081    1.9708942   0.49416086    6.8162477 
-    1950    1.9358375     1.976323   0.49899895    6.7946964 
-    1960    1.9520543    1.9936542   0.50485961    6.7467481 
-    1970    1.9709064    2.0108957   0.51165586    6.6909455 
-    1980    1.9940026    2.0375428   0.51918913    6.6250463 
-    1990    2.0171261    2.0646948   0.52705638    6.5649879 
-    2000    2.0302713    2.0802515   0.53472229    6.5470853 
-Loop time of 1.34877 on 1 procs for 1000 steps with 2775 atoms
-
-Performance: 64058.154 tau/day, 741.414 timesteps/s
-98.7% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.77091    | 0.77091    | 0.77091    |   0.0 | 57.16
-Neigh   | 0.085835   | 0.085835   | 0.085835   |   0.0 |  6.36
-Comm    | 0.0093472  | 0.0093472  | 0.0093472  |   0.0 |  0.69
-Output  | 0.019047   | 0.019047   | 0.019047   |   0.0 |  1.41
-Modify  | 0.43949    | 0.43949    | 0.43949    |   0.0 | 32.58
-Other   |            | 0.02415    |            |       |  1.79
-
-Nlocal:    2775 ave 2775 max 2775 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    530 ave 530 max 530 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    24404 ave 24404 max 24404 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 24404
-Ave neighs/atom = 8.79423
-Neighbor list builds = 36
-Dangerous builds = 0
-
-#####################################################################
-#collect data
-
-#print the applied force and total flux to ensure conservation of Jx
-variable        Fapp equal f_GD[1]
-compute         vxBulk bulk reduce sum vx
-compute         vyBulk bulk reduce sum vy
-variable        invVol equal 1.0/(lx*ly)
-variable        jx equal c_vxBulk*${invVol}
-variable        jx equal c_vxBulk*0.00025
-variable        jy equal c_vyBulk*${invVol}
-variable        jy equal c_vyBulk*0.00025
-variable        curr_step equal step
-variable        p_Fapp format Fapp %.3f
-variable        p_jx format jx %.5g
-variable        p_jy format jy %.5g
-fix             print_vCOM all print ${dump_rate}                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
-fix             print_vCOM all print 50                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
-
-#compute IK1 pressure profile
-#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627
-#use profile-unbiased temperature to remove the streaming velocity
-#from the kinetic part of the pressure
-compute         spa bulk stress/atom myTp
-
-#for the pressure profile, use the same grid as the PUT
-compute         chunkX bulk chunk/atom bin/1d x lower ${dX} units box
-compute         chunkX bulk chunk/atom bin/1d x lower 3.125 units box
-
-#output pressure profile and other profiles
-#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where
-#V is the volume of a slice
-fix             profiles bulk ave/chunk 1 1 ${dump_rate} chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
-fix             profiles bulk ave/chunk 1 1 50 chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
-
-#compute velocity profile across the pipe with a finer grid
-variable        dYnew equal ${dY}/10
-variable        dYnew equal 3.07692307692308/10
-compute         chunkY bulk chunk/atom bin/1d y center ${dYnew} units box                 region pipe
-compute         chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box                 region pipe
-fix             velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY                 vx file Vy_profile ave running overwrite
-fix             velYprof bulk ave/chunk 1 1 50 chunkY                 vx file Vy_profile ave running overwrite
-
-#full trajectory
-# dump          7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z
-# dump_modify     7 sort id
-
-run             ${run}
-run             2000
-Per MPI rank memory allocation (min/avg/max) = 5.174 | 5.174 | 5.174 Mbytes
-Step c_myT c_myTp TotEng Press 
-    2000    2.0302713    2.0802515   0.53472229    6.5470853 
-    2010    2.0303419    2.0806129   0.54177821    6.5808527 
-    2020    2.0245167    2.0792991   0.54803523    6.6381758 
-    2030    2.0169072     2.065404   0.55345227    6.7008962 
-    2040    2.0052526    2.0513817   0.55818432    6.7755868 
-    2050    1.9953625    2.0366564   0.56245299    6.8382569 
-    2060    2.0003667    2.0462109   0.56649798    6.8390557 
-    2070    2.0238288    2.0834553   0.57023651    6.7637821 
-    2080     2.045765    2.1173867    0.5730944    6.6861321 
-    2090    2.0563925    2.1370313   0.57430831    6.6422581 
-    2100    2.0620437    2.1480293   0.57319824    6.6080678 
-    2110    2.0584437    2.1473173   0.56913597    6.5969671 
-    2120    2.0532825    2.1393006   0.56154606    6.5799417 
-    2130    2.0450143    2.1234905   0.55009479    6.5616931 
-    2140    2.0229537    2.1004507   0.53511912    6.5854627 
-    2150    1.9832556    2.0554119   0.51812599    6.6700591 
-    2160    1.9444027    2.0110758   0.50163049    6.7534263 
-    2170    1.9267473    1.9904528   0.48759542      6.76469 
-    2180    1.9262232    1.9809353   0.47662199    6.7188048 
-    2190    1.9359331    1.9854626   0.46836289    6.6406985 
-    2200    1.9530728    1.9971865    0.4620366    6.5409943 
-    2210    1.9657099    2.0056761   0.45692542    6.4639397 
-    2220    1.9661008    2.0046161   0.45253504    6.4388081 
-    2230    1.9574696    1.9947839   0.44864257    6.4528687 
-    2240    1.9522284    1.9922663   0.44518111    6.4584458 
-    2250    1.9518203    1.9950044   0.44206844    6.4491722 
-    2260    1.9527908    1.9989603    0.4391804    6.4377912 
-    2270    1.9452231    1.9932538   0.43643529    6.4607516 
-    2280    1.9249341    1.9759145   0.43392742    6.5320897 
-    2290    1.9087464     1.960985   0.43186869    6.5875176 
-    2300    1.9103289     1.964731   0.43039882    6.5765021 
-    2310    1.9182062    1.9783814    0.4294628    6.5434488 
-    2320    1.9204281    1.9796609   0.42889381    6.5351629 
-    2330     1.916279    1.9720659   0.42866391    6.5562619 
-    2340    1.9062866    1.9587628   0.42890166    6.6033936 
-    2350    1.9024117    1.9566812   0.42979475    6.6297969 
-    2360     1.908153     1.960687   0.43141898    6.6215148 
-    2370    1.9115944    1.9663337   0.43376668    6.6236491 
-    2380    1.9086193    1.9637867    0.4367911    6.6529568 
-    2390    1.9039907    1.9610268   0.44053991    6.6926343 
-    2400    1.9034944    1.9609406   0.44508818    6.7193441 
-    2410    1.9151521    1.9753641    0.4504458    6.7015957 
-    2420    1.9314517    1.9925924   0.45644382    6.6669864 
-    2430    1.9433933    2.0062001   0.46277215    6.6481527 
-    2440    1.9504631    2.0087015   0.46917209    6.6475757 
-    2450    1.9550092    2.0094957   0.47550077    6.6556459 
-    2460    1.9609689    2.0147997   0.48170141    6.6568282 
-    2470    1.9730726    2.0328127   0.48763131    6.6337545 
-    2480    1.9838562    2.0466643   0.49303443    6.6143423 
-    2490    1.9862031    2.0473388   0.49767532    6.6245587 
-    2500    1.9817565    2.0455432   0.50152131    6.6573893 
-    2510    1.9785788    2.0423176   0.50460561    6.6808042 
-    2520    1.9823006    2.0505106   0.50696374    6.6726698 
-    2530    1.9907178    2.0553736   0.50852885    6.6402082 
-    2540    2.0005205    2.0690408   0.50919421    6.5966469 
-    2550    2.0079727    2.0809816   0.50872954    6.5568419 
-    2560    2.0133128     2.096271   0.50682742    6.5199915 
-    2570    2.0141298    2.0990846   0.50314491    6.4951991 
-    2580    2.0048768    2.0874319   0.49750096    6.5025454 
-    2590    1.9876498    2.0638834    0.4900201    6.5333038 
-    2600    1.9720479    2.0474479   0.48105263    6.5527157 
-    2610    1.9596324    2.0355764    0.4710001    6.5547867 
-    2620    1.9439039    2.0106405   0.46046644    6.5646889 
-    2630    1.9321714    1.9924346   0.45021207    6.5589454 
-    2640    1.9349378    1.9923889   0.44082833    6.5012762 
-    2650    1.9448459    2.0069955   0.43251999    6.4228945 
-    2660    1.9446852    2.0050346   0.42525857    6.3921645 
-    2670    1.9325594    1.9884937   0.41913362    6.4169726 
-    2680    1.9121687    1.9606084   0.41434428    6.4821267 
-    2690    1.8923613    1.9339385   0.41105831    6.5517615 
-    2700    1.8807238    1.9191801   0.40933203    6.5949447 
-    2710    1.8797367     1.918758   0.40906826    6.6001309 
-    2720    1.8852961    1.9225996   0.41005611      6.58191 
-    2730    1.8937478    1.9357751   0.41204348    6.5541946 
-    2740    1.9019279    1.9449374   0.41476104    6.5278575 
-    2750    1.9134396    1.9614415   0.41800066    6.4890769 
-    2760    1.9339551    1.9913779   0.42150554    6.4159805 
-    2770    1.9597826    2.0220988   0.42487614    6.3232273 
-    2780    1.9753466    2.0414907   0.42771704    6.2715489 
-    2790    1.9720423    2.0402016   0.42976012    6.2949288 
-    2800    1.9512893    2.0172711   0.43109201    6.3878056 
-    2810    1.9232302    1.9870212    0.4320928    6.5101822 
-    2820    1.9026913     1.959286   0.43326424    6.6024967 
-    2830    1.9033802    1.9621601   0.43500785    6.6114274 
-    2840    1.9214292    1.9833838   0.43733454    6.5508757 
-    2850    1.9440563    2.0087358   0.43995473    6.4713496 
-    2860    1.9589136    2.0211107   0.44250821    6.4232961 
-    2870    1.9588429     2.022232   0.44477492    6.4355861 
-    2880    1.9456751    2.0009513   0.44676532    6.5021746 
-    2890    1.9269155    1.9782929   0.44877858    6.5926531 
-    2900    1.9125262    1.9554653   0.45121196    6.6657808 
-    2910    1.9187855    1.9572583   0.45438665    6.6589954 
-    2920    1.9416112    1.9784518   0.45839212    6.5888253 
-    2930    1.9613579    1.9975032   0.46305788    6.5317424 
-    2940    1.9711529    2.0102501   0.46812715    6.5148943 
-    2950    1.9707865    2.0133283   0.47345305    6.5389543 
-    2960    1.9732526    2.0170219   0.47898306    6.5537092 
-    2970    1.9871126    2.0282309   0.48465048    6.5273492 
-    2980    1.9953449    2.0404164   0.49032615    6.5227325 
-    2990    1.9909136     2.037246   0.49581423    6.5664662 
-    3000    1.9872474    2.0307896    0.5011051    6.6060698 
-    3010    1.9944885    2.0457308    0.5062755    6.6031811 
-    3020    2.0103461    2.0599491   0.51116655    6.5654871 
-    3030    2.0240275     2.077342    0.5154921    6.5358852 
-    3040    2.0205953    2.0704954   0.51898871    6.5708937 
-    3050    2.0032184    2.0463036   0.52167438     6.657741 
-    3060    1.9889341    2.0265284   0.52385964    6.7329171 
-    3070    1.9795143    2.0201081   0.52588914    6.7881407 
-    3080    1.9713362    2.0123964   0.52797238    6.8362858 
-    3090    1.9692592    2.0106467   0.53025538    6.8616268 
-    3100    1.9722487    2.0259566   0.53277635    6.8689898 
-    3110    1.9703322    2.0314028   0.53541462     6.895271 
-    3120    1.9594359    2.0217586   0.53808512     6.954362 
-    3130    1.9524729    2.0148628    0.5409094    6.9965233 
-    3140    1.9630381    2.0260807   0.54400259     6.968082 
-    3150    1.9902598    2.0549364   0.54720142    6.8698796 
-    3160     2.029715    2.0923999   0.54995378    6.7193678 
-    3170    2.0581544    2.1137995   0.55150021    6.6053728 
-    3180    2.0590739    2.1156535   0.55123668    6.5919337 
-    3190    2.0400682    2.0904721   0.54894762    6.6505757 
-    3200    2.0211594    2.0682597   0.54484887    6.7046468 
-    3210     2.012712    2.0573114   0.53922056    6.7130909 
-    3220    2.0102377    2.0554701   0.53219251    6.6919068 
-    3230    2.0017671    2.0505068   0.52386898    6.6867054 
-    3240    1.9854941    2.0308454   0.51458791    6.7051085 
-    3250    1.9767009    2.0187664   0.50486784    6.6916859 
-    3260    1.9771733    2.0186148   0.49510721    6.6424305 
-    3270     1.974003    2.0136039   0.48556818    6.6078903 
-    3280    1.9627665    1.9989122   0.47654147    6.6067904 
-    3290    1.9491247    1.9826247   0.46834865    6.6186709 
-    3300    1.9414093    1.9724941    0.4612122    6.6119543 
-    3310    1.9433901    1.9715482   0.45518879     6.570612 
-    3320    1.9518837    1.9872717   0.45010165    6.5057947 
-    3330    1.9603874    1.9957995   0.44566728    6.4428221 
-    3340    1.9615962    1.9945224   0.44167201    6.4099339 
-    3350     1.955918    1.9882866    0.4380303    6.4070811 
-    3360    1.9463445    1.9763654   0.43480086    6.4241178 
-    3370    1.9411187    1.9683081    0.4320639    6.4296577 
-    3380    1.9407224    1.9580074   0.42991627    6.4210217 
-    3390    1.9402479    1.9530447   0.42850635    6.4170536 
-    3400    1.9451337    1.9555771   0.42787382    6.3990336 
-    3410    1.9475586    1.9612432   0.42797178    6.3953251 
-    3420    1.9434927     1.960532    0.4286887    6.4210681 
-    3430    1.9339054    1.9516935   0.43003682    6.4707071 
-    3440    1.9234014    1.9464343   0.43214965    6.5248205 
-    3450    1.9191846    1.9444777   0.43516361    6.5558451 
-    3460     1.923218    1.9594606   0.43915611    6.5549213 
-    3470    1.9328953    1.9792053   0.44397878    6.5327637 
-    3480    1.9466227    1.9997841   0.44940599    6.4954965 
-    3490    1.9672374    2.0323219   0.45511091    6.4358811 
-    3500    1.9799622    2.0479841   0.46061029    6.4100217 
-    3510      1.97942    2.0493411   0.46551964    6.4368108 
-    3520    1.9725674    2.0389602   0.46976379    6.4892049 
-    3530    1.9716429    2.0389798   0.47344292    6.5200899 
-    3540    1.9789254    2.0486162   0.47659268    6.5198212 
-    3550    1.9872455    2.0577517   0.47908145    6.5144586 
-    3560    1.9808834    2.0545963   0.48076562    6.5633282 
-    3570    1.9637165    2.0335394    0.4816783    6.6519124 
-    3580    1.9407948    2.0067763   0.48212406    6.7605224 
-    3590    1.9226532    1.9825887     0.482523    6.8486041 
-    3600    1.9135067    1.9700999   0.48328349    6.8977859 
-    3610    1.9157516    1.9720028   0.48470695    6.8977759 
-    3620    1.9328644    2.0001154   0.48688778    6.8361569 
-    3630    1.9568208    2.0243053   0.48963934    6.7442107 
-    3640    1.9824587    2.0569223   0.49259174    6.6452535 
-    3650    1.9934906    2.0686357   0.49529039    6.6020218 
-    3660    1.9996281    2.0747054   0.49732231    6.5808905 
-    3670    2.0038801    2.0772777   0.49838834    6.5691351 
-    3680    1.9941342    2.0712365   0.49826732    6.6088108 
-    3690    1.9762631    2.0486045   0.49689109    6.6739003 
-    3700    1.9667284     2.034939   0.49438991    6.7010266 
-    3710    1.9615089    2.0168112   0.49093736    6.7040385 
-    3720    1.9613068     2.014749   0.48673789    6.6813041 
-    3730    1.9731234    2.0290151   0.48175562    6.6096756 
-    3740    1.9829764    2.0461907   0.47575174    6.5424752 
-    3750    1.9792839    2.0454423    0.4685271    6.5237752 
-    3760    1.9599692    2.0287015   0.46022485    6.5616271 
-    3770     1.935975    2.0000948   0.45138017    6.6136471 
-    3780    1.9236713    1.9834802   0.44262437    6.6187463 
-    3790    1.9268004    1.9875324   0.43430113    6.5632772 
-    3800     1.932601    1.9872595   0.42649564    6.4984765 
-    3810    1.9322506    1.9814946   0.41928856    6.4617054 
-    3820    1.9245737    1.9712821    0.4128224     6.461378 
-    3830    1.9148568    1.9555602   0.40721003    6.4774474 
-    3840    1.9049961    1.9457058    0.4026118    6.5029211 
-    3850    1.8915137    1.9265199   0.39914962    6.5483592 
-    3860    1.8784768    1.9058055   0.39700153    6.5962113 
-    3870    1.8755236    1.9045158   0.39632769    6.6079033 
-    3880    1.8841415    1.9140314   0.39710038    6.5777071 
-    3890    1.8958027    1.9331148   0.39918951    6.5359786 
-    3900    1.9064085     1.948805   0.40238576    6.4998591 
-    3910    1.9185092    1.9675732   0.40647523    6.4610682 
-    3920    1.9342595    1.9933225   0.41115392    6.4122308 
-    3930    1.9482664     2.007614   0.41603495     6.373684 
-    3940    1.9557759    2.0161573   0.42084462    6.3636707 
-    3950    1.9573687     2.016612   0.42540421    6.3804123 
-    3960    1.9486354    1.9998027   0.42974612    6.4404943 
-    3970     1.936214     1.980721   0.43412037    6.5176787 
-    3980    1.9274292    1.9595259   0.43885103    6.5846211 
-    3990    1.9233082     1.953436   0.44425085    6.6354275 
-    4000    1.9289165    1.9522097   0.45042645    6.6513836 
-Loop time of 2.49114 on 1 procs for 2000 steps with 2775 atoms
-
-Performance: 69365.902 tau/day, 802.846 timesteps/s
-98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.4257     | 1.4257     | 1.4257     |   0.0 | 57.23
-Neigh   | 0.15501    | 0.15501    | 0.15501    |   0.0 |  6.22
-Comm    | 0.017206   | 0.017206   | 0.017206   |   0.0 |  0.69
-Output  | 0.034183   | 0.034183   | 0.034183   |   0.0 |  1.37
-Modify  | 0.81531    | 0.81531    | 0.81531    |   0.0 | 32.73
-Other   |            | 0.04374    |            |       |  1.76
-
-Nlocal:    2775 ave 2775 max 2775 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    517 ave 517 max 517 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    24366 ave 24366 max 24366 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 24366
-Ave neighs/atom = 8.78054
-Neighbor list builds = 72
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:05
diff --git a/examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.4 b/examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.4
deleted file mode 100644
index 6171c0da5c..0000000000
--- a/examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.4
+++ /dev/null
@@ -1,909 +0,0 @@
-LAMMPS (6 Jul 2017)
-  using 1 OpenMP thread(s) per MPI task
-#LAMMPS input script
-#in.GD
-#see README for details
-
-###############################################################################
-#initialize variables
-clear
-  using 1 OpenMP thread(s) per MPI task
-
-#frequency for outputting info (timesteps)
-variable        dump_rate       equal 50
-variable        thermo_rate     equal 10
-
-#equilibration time (timesteps)
-variable        equil           equal 1000
-
-#stabilization time (timesteps to reach steady-state)
-variable        stabil          equal 1000
-
-#data collection time (timesteps)
-variable        run             equal 2000
-
-#length of pipe
-variable        L               equal 30
-
-#width of pipe
-variable        d               equal 20
-
-#flux (mass/sigma*tau)
-variable        J               equal 0.1
-
-#simulation box dimensions
-variable        Lx              equal 100
-variable        Ly              equal 40
-
-#bulk fluid density
-variable        dens            equal 0.8
-
-#lattice spacing for wall atoms
-variable        aWall           equal 1.0 #1.7472
-
-#timestep
-variable        ts              equal 0.001
-
-#temperature
-variable        T               equal 2.0
-
-#thermostat damping constant
-variable        tdamp           equal ${ts}*100
-variable        tdamp           equal 0.001*100
-
-units           lj
-dimension       2
-atom_style      atomic
-
-
-###############################################################################
-#create box
-
-#create lattice with the spacing aWall
-variable        rhoWall         equal ${aWall}^(-2)
-variable        rhoWall         equal 1^(-2)
-lattice         sq ${rhoWall}
-lattice         sq 1
-Lattice spacing in x,y,z = 1 1 1
-
-#modify input dimensions to be multiples of aWall
-variable        L1 equal round($L/${aWall})*${aWall}
-variable        L1 equal round(30/${aWall})*${aWall}
-variable        L1 equal round(30/1)*${aWall}
-variable        L1 equal round(30/1)*1
-variable        d1 equal round($d/${aWall})*${aWall}
-variable        d1 equal round(20/${aWall})*${aWall}
-variable        d1 equal round(20/1)*${aWall}
-variable        d1 equal round(20/1)*1
-variable        Ly1 equal round(${Ly}/${aWall})*${aWall}
-variable        Ly1 equal round(40/${aWall})*${aWall}
-variable        Ly1 equal round(40/1)*${aWall}
-variable        Ly1 equal round(40/1)*1
-variable        Lx1 equal round(${Lx}/${aWall})*${aWall}
-variable        Lx1 equal round(100/${aWall})*${aWall}
-variable        Lx1 equal round(100/1)*${aWall}
-variable        Lx1 equal round(100/1)*1
-
-#create simulation box
-variable        lx2 equal ${Lx1}/2
-variable        lx2 equal 100/2
-variable        ly2 equal ${Ly1}/2
-variable        ly2 equal 40/2
-region          simbox block -${lx2} ${lx2} -${ly2} ${ly2} 0 0.1 units box
-region          simbox block -50 ${lx2} -${ly2} ${ly2} 0 0.1 units box
-region          simbox block -50 50 -${ly2} ${ly2} 0 0.1 units box
-region          simbox block -50 50 -20 ${ly2} 0 0.1 units box
-region          simbox block -50 50 -20 20 0 0.1 units box
-create_box      2 simbox
-Created orthogonal box = (-50 -20 0) to (50 20 0.1)
-  4 by 1 by 1 MPI processor grid
-
-#####################################################################
-#set up potential
-
-mass            1 1.0           #fluid atoms
-mass            2 1.0           #wall atoms
-
-pair_style      lj/cut 2.5
-pair_modify     shift yes
-pair_coeff      1 1 1.0 1.0 2.5
-pair_coeff      1 2 1.0 1.0 1.12246
-pair_coeff      2 2 0.0 0.0
-
-neigh_modify  exclude type 2 2
-
-timestep        ${ts}
-timestep        0.001
-
-#####################################################################
-#create atoms
-
-#create wall atoms everywhere
-create_atoms    2 box
-Created 4000 atoms
-
-#define region which is "walled off"
-variable        dhalf equal ${d1}/2
-variable        dhalf equal 20/2
-variable        Lhalf equal ${L1}/2
-variable        Lhalf equal 30/2
-region          walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
-region          walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
-region          walltop block -15 15 ${dhalf} EDGE -0.1 0.1                 units box
-region          walltop block -15 15 10 EDGE -0.1 0.1                 units box
-region          wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
-region          wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
-region          wallbot block -15 15 EDGE -${dhalf} -0.1 0.1                 units box
-region          wallbot block -15 15 EDGE -10 -0.1 0.1                 units box
-region          outsidewall union 2 walltop wallbot side out
-
-#remove wall atoms outside wall region
-group           outside region outsidewall
-3349 atoms in group outside
-delete_atoms    group outside
-Deleted 3349 atoms, new total = 651
-
-#remove wall atoms that aren't on edge of wall region
-variable        x1 equal ${Lhalf}-${aWall}
-variable        x1 equal 15-${aWall}
-variable        x1 equal 15-1
-variable        y1 equal ${dhalf}+${aWall}
-variable        y1 equal 10+${aWall}
-variable        y1 equal 10+1
-region          insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box
-region          insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box
-region          insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box
-region          insideTop block -14 14 11 EDGE -0.1 0.1 units box
-region          insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box
-region          insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box
-region          insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box
-region          insideBot block -14 14 EDGE -11 -0.1 0.1 units box
-region          insideWall union 2 insideTop insideBot
-group           insideWall region insideWall
-551 atoms in group insideWall
-delete_atoms    group insideWall
-Deleted 551 atoms, new total = 100
-
-#define new lattice, to give correct fluid density
-#y lattice const must be a multiple of aWall
-variable        atrue equal ${dens}^(-1/2)
-variable        atrue equal 0.8^(-1/2)
-variable        ay equal round(${atrue}/${aWall})*${aWall}
-variable        ay equal round(1.11803398874989/${aWall})*${aWall}
-variable        ay equal round(1.11803398874989/1)*${aWall}
-variable        ay equal round(1.11803398874989/1)*1
-
-#choose x lattice const to give correct density
-variable        ax equal (${ay}*${dens})^(-1)
-variable        ax equal (1*${dens})^(-1)
-variable        ax equal (1*0.8)^(-1)
-
-#change Lx to be multiple of ax
-variable        Lx1 equal round(${Lx}/${ax})*${ax}
-variable        Lx1 equal round(100/${ax})*${ax}
-variable        Lx1 equal round(100/1.25)*${ax}
-variable        Lx1 equal round(100/1.25)*1.25
-variable        lx2 equal ${Lx1}/2
-variable        lx2 equal 100/2
-change_box      all x final -${lx2} ${lx2} units box
-change_box      all x final -50 ${lx2} units box
-change_box      all x final -50 50 units box
-  orthogonal box = (-50 -20 0) to (50 20 0.1)
-
-#define new lattice
-lattice         custom ${dens}                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-lattice         custom 0.8                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-Lattice spacing in x,y,z = 1.25 1 1
-
-#fill in rest of box with bulk particles
-variable        delta equal 0.001
-variable        Ldelt equal ${Lhalf}+${delta}
-variable        Ldelt equal 15+${delta}
-variable        Ldelt equal 15+0.001
-variable        dDelt equal ${dhalf}-${delta}
-variable        dDelt equal 10-${delta}
-variable        dDelt equal 10-0.001
-region          left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box
-region          left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box
-region          right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box
-region          right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box
-region          pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1                 units box
-
-region          bulk union 3 left pipe right
-create_atoms    1 region bulk
-Created 2675 atoms
-
-group           bulk type 1
-2675 atoms in group bulk
-group           wall type 2
-100 atoms in group wall
-
-#remove atoms that are too close to wall
-delete_atoms    overlap 0.9 bulk wall
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 72 29 1
-  2 neighbor lists, perpetual/occasional/extra = 1 1 0
-  (1) command delete_atoms, occasional
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/2d
-      bin: standard
-  (2) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Deleted 0 atoms, new total = 2775
-
-neighbor        0.3 bin
-neigh_modify    delay 0 every 1 check yes
-neigh_modify    exclude group wall wall
-
-velocity        bulk create $T 78915 dist gaussian rot yes mom yes loop geom
-velocity        bulk create 2 78915 dist gaussian rot yes mom yes loop geom
-
-#####################################################################
-#set up PUT
-#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172
-
-#average number of particles per box, Evans and Morriss used 2.0
-variable        NperBox equal 8.0
-
-#calculate box sizes
-variable        boxSide equal sqrt(${NperBox}/${dens})
-variable        boxSide equal sqrt(8/${dens})
-variable        boxSide equal sqrt(8/0.8)
-variable        nX equal round(lx/${boxSide})
-variable        nX equal round(lx/3.16227766016838)
-variable        nY equal round(ly/${boxSide})
-variable        nY equal round(ly/3.16227766016838)
-variable        dX equal lx/${nX}
-variable        dX equal lx/32
-variable        dY equal ly/${nY}
-variable        dY equal ly/13
-
-#temperature of fluid (excluding wall)
-compute         myT bulk temp
-
-#profile-unbiased temperature of fluid
-compute         myTp bulk temp/profile 1 1 0 xy ${nX} ${nY}
-compute         myTp bulk temp/profile 1 1 0 xy 32 ${nY}
-compute         myTp bulk temp/profile 1 1 0 xy 32 13
-
-#thermo setup
-thermo          ${thermo_rate}
-thermo          10
-thermo_style    custom step c_myT c_myTp etotal press
-
-#dump initial configuration
-# dump            55 all custom 1 all.init.lammpstrj id type x y z vx vy vz
-# dump            56 wall custom 1 wall.init.lammpstrj id type x y z
-# dump_modify     55 sort id
-# dump_modify     56 sort id
-run             0
-WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 72 29 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.067 | 3.068 | 3.07 Mbytes
-Step c_myT c_myTp TotEng Press 
-       0            2    2.0555109   0.77892922    7.3417096 
-Loop time of 4.35114e-06 on 4 procs for 0 steps with 2775 atoms
-
-114.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0          | 0          | 0          |   0.0 |  0.00
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 4.351e-06  |            |       |100.00
-
-Nlocal:    693.75 ave 800 max 578 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    266.25 ave 325 max 198 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-Neighs:    6601.5 ave 8000 max 5147 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 26406
-Ave neighs/atom = 9.51568
-Neighbor list builds = 0
-Dangerous builds = 0
-# undump          55
-# undump          56
-
-#####################################################################
-#equilibrate without GD
-
-fix             nvt bulk nvt temp $T $T ${tdamp}
-fix             nvt bulk nvt temp 2 $T ${tdamp}
-fix             nvt bulk nvt temp 2 2 ${tdamp}
-fix             nvt bulk nvt temp 2 2 0.1
-fix_modify      nvt temp myTp
-WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1395)
-fix             2 bulk enforce2d
-
-run             ${equil}
-run             1000
-Per MPI rank memory allocation (min/avg/max) = 3.13 | 3.131 | 3.132 Mbytes
-Step c_myT c_myTp TotEng Press 
-       0            2    2.0555109   0.77892922    7.3417096 
-      10    1.9173594    1.9390034   0.77876976    7.6702228 
-      20    1.7033394    1.6974676   0.77977799    8.5614784 
-      30    1.5026161    1.4723993   0.78456655    9.4308258 
-      40    1.4880481    1.4591602   0.79486693    9.6134304 
-      50    1.6192437    1.6150635   0.81109069    9.2592835 
-      60    1.7404087    1.7583444   0.82955456     8.952392 
-      70    1.7757591    1.8006606    0.8452778    8.9717917 
-      80    1.7573847    1.7813629   0.85769389    9.1936368 
-      90    1.7491183    1.7726908   0.86882429    9.3712357 
-     100    1.7798944    1.8079583   0.88029084    9.3871755 
-     110    1.8440582    1.8793133   0.89259397    9.2582848 
-     120    1.9191606    1.9673434   0.90533438    9.0680574 
-     130    1.9883299    2.0484299   0.91755461      8.88117 
-     140    2.0463366    2.1111872   0.92818114    8.7184178 
-     150    2.0953769     2.167849   0.93639789    8.5713408 
-     160    2.1442147    2.2216228   0.94145082    8.4082835 
-     170    2.1797848    2.2631458   0.94246877    8.2767903 
-     180    2.1863476    2.2700986   0.93873326    8.2311689 
-     190    2.1832866    2.2710551   0.93003012    8.1959062 
-     200    2.1937154    2.2868403   0.91642537    8.0842007 
-     210    2.2022708    2.2915142   0.89824533    7.9575312 
-     220    2.1884715    2.2770564   0.87677613    7.9000591 
-     230    2.1671124    2.2496063   0.85409501    7.8673156 
-     240    2.1560417    2.2379998   0.83167878    7.8003228 
-     250    2.1421449    2.2240624   0.81004723    7.7491508 
-     260    2.1172164    2.1971044   0.78931978    7.7457415 
-     270    2.0856847    2.1672998   0.76956352    7.7719788 
-     280    2.0670685    2.1449303   0.75073364    7.7524614 
-     290    2.0639481    2.1428374   0.73258016    7.6727716 
-     300     2.055776    2.1361719    0.7147669    7.6095248 
-     310     2.038425    2.1209353   0.69722853    7.5797085 
-     320    2.0203023    2.1066031   0.68006634    7.5521081 
-     330    2.0118478    2.1039797   0.66330302    7.4877535 
-     340    2.0159442    2.1096258   0.64673694    7.3761703 
-     350    2.0166408    2.1075061   0.63020017       7.2788 
-     360    2.0059407    2.0806316   0.61387618    7.2263941 
-     370    1.9964281    2.0642074   0.59814148    7.1728041 
-     380    1.9918446    2.0567527   0.58303017     7.101597 
-     390     1.992835    2.0548138   0.56852431    7.0084774 
-     400    2.0012934    2.0615016   0.55438401    6.8865948 
-     410    2.0084291     2.073418   0.54034073    6.7697478 
-     420     2.007464    2.0786717   0.52617041    6.6849032 
-     430    1.9983712    2.0704366   0.51188183    6.6323103 
-     440    1.9884651    2.0588515   0.49765394    6.5868356 
-     450     1.982221    2.0467396    0.4837102    6.5311681 
-     460    1.9738673     2.031238   0.47021649    6.4882783 
-     470    1.9574246    2.0060447   0.45740021    6.4814923 
-     480    1.9361065    1.9734507   0.44557947    6.4995199 
-     490    1.9251024    1.9562469   0.43506067    6.4858343 
-     500    1.9279545    1.9572145   0.42577835    6.4274765 
-     510    1.9267504    1.9570246   0.41755013    6.3927027 
-     520    1.9093405    1.9393872   0.41031829    6.4281888 
-     530    1.8820555    1.9060756   0.40432569    6.5099401 
-     540      1.86537    1.8912682    0.3999087      6.55843 
-     550    1.8694252    1.9043192   0.39717519    6.5337875 
-     560    1.8835224    1.9294105   0.39589322    6.4760141 
-     570    1.8898719    1.9462433   0.39573596    6.4520041 
-     580    1.8887698    1.9472764   0.39649878    6.4602989 
-     590    1.8945125    1.9550624   0.39810844    6.4470226 
-     600    1.9106571    1.9735939   0.40045321    6.3971026 
-     610    1.9273243      1.98509   0.40330026    6.3474421 
-     620    1.9351802    1.9888986    0.4064498    6.3340566 
-     630    1.9337889    1.9846794   0.40981479    6.3610556 
-     640    1.9257018    1.9757153    0.4134641    6.4184721 
-     650    1.9204429    1.9718256   0.41750942    6.4679594 
-     660    1.9220449    1.9701963   0.42202455    6.4919724 
-     670    1.9230578    1.9707406    0.4270412    6.5178484 
-     680    1.9204554    1.9740485   0.43255127    6.5572507 
-     690    1.9201811    1.9762854   0.43847123    6.5869126 
-     700    1.9271511    1.9867455   0.44474356    6.5882669 
-     710    1.9418851    2.0042477   0.45120727     6.558573 
-     720    1.9544547    2.0186724    0.4576061    6.5338329 
-     730    1.9687971    2.0326169   0.46367507    6.4988775 
-     740    1.9830308    2.0466267   0.46920367    6.4618136 
-     750    1.9936981    2.0526606   0.47397868    6.4367349 
-     760    2.0008431    2.0535449   0.47786748    6.4249001 
-     770    1.9982133    2.0483219   0.48085757    6.4504786 
-     780    1.9841544    2.0311693   0.48306488    6.5200512 
-     790    1.9683122    2.0158738   0.48475632    6.5959263 
-     800    1.9604618     2.003224   0.48619405    6.6392559 
-     810    1.9629155    2.0075077   0.48756075    6.6406486 
-     820    1.9683056    2.0110554   0.48883443    6.6269424 
-     830     1.975409    2.0189161   0.48995399    6.6030215 
-     840    1.9897264     2.035016    0.4907852    6.5485575 
-     850    2.0094338    2.0555358   0.49104505    6.4719926 
-     860    2.0217589    2.0643603   0.49040437    6.4233305 
-     870    2.0147718    2.0641627   0.48866908    6.4491964 
-     880    1.9883859    2.0324092   0.48592007    6.5488061 
-     890    1.9625853    2.0028776   0.48263002    6.6452734 
-     900    1.9520401    1.9889124   0.47925524    6.6808078 
-     910    1.9559583    1.9952984   0.47597346    6.6573059 
-     920    1.9657244    2.0083503   0.47268726    6.6073704 
-     930     1.969288    2.0152339    0.4692054    6.5780416 
-     940    1.9652206    2.0116384    0.4654438    6.5769812 
-     950    1.9567495    1.9960693   0.46147541    6.5942022 
-     960    1.9418452     1.980858   0.45753557    6.6369454 
-     970    1.9247196    1.9585585   0.45390337    6.6888821 
-     980    1.9128262    1.9481721   0.45090045    6.7198221 
-     990    1.9167211    1.9451096   0.44869731    6.6912394 
-    1000     1.935529    1.9662384   0.44728238    6.6079829 
-Loop time of 0.474418 on 4 procs for 1000 steps with 2775 atoms
-
-Performance: 182118.045 tau/day, 2107.848 timesteps/s
-98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.13953    | 0.19068    | 0.23764    |  10.4 | 40.19
-Neigh   | 0.016439   | 0.022345   | 0.027069   |   3.2 |  4.71
-Comm    | 0.018215   | 0.068071   | 0.12178    |  18.6 | 14.35
-Output  | 0.011982   | 0.012633   | 0.013047   |   0.4 |  2.66
-Modify  | 0.14494    | 0.15597    | 0.16628    |   2.4 | 32.88
-Other   |            | 0.02472    |            |       |  5.21
-
-Nlocal:    693.75 ave 800 max 584 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    255.5 ave 323 max 192 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Neighs:    6083 ave 7384 max 4742 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 24332
-Ave neighs/atom = 8.76829
-Neighbor list builds = 38
-Dangerous builds = 0
-
-#####################################################################
-#initialize the COM velocity and run to achieve steady-state
-
-#calculate velocity to add: V=J/rho_total
-variable        Vadd            equal $J*lx*ly/count(bulk)
-variable        Vadd            equal 0.1*lx*ly/count(bulk)
-
-#first remove any COM velocity, then add back the streaming velocity
-velocity        bulk zero linear
-velocity        bulk set ${Vadd} 0.0 0.0 units box sum yes mom no
-velocity        bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no
-
-fix             GD bulk flow/gauss 1 0 0 #energy yes
-#fix_modify     GD energy yes
-
-run             ${stabil}
-run             1000
-Per MPI rank memory allocation (min/avg/max) = 3.13 | 3.131 | 3.132 Mbytes
-Step c_myT c_myTp TotEng Press 
-    1000    1.9466974    1.9662384   0.45804438     6.615449 
-    1010    1.9605467    1.9815754   0.45717241    6.5545496 
-    1020    1.9560139    1.9823875   0.45660431    6.5672421 
-    1030    1.9348326    1.9691606   0.45633148    6.6463667 
-    1040    1.9167809    1.9449522   0.45657707    6.7139486 
-    1050    1.9193541     1.943342   0.45767968    6.7014054 
-    1060    1.9410751    1.9720491   0.45967742    6.6150379 
-    1070    1.9658493    1.9964883   0.46221539    6.5178418 
-    1080    1.9767205    2.0074304   0.46491236    6.4768594 
-    1090    1.9714544    2.0003054   0.46759126    6.5026957 
-    1100    1.9647035    1.9927455    0.4703109    6.5400181 
-    1110    1.9657667    1.9959656   0.47317481    6.5519094 
-    1120    1.9706062    1.9980802     0.476185    6.5512675 
-    1130    1.9747655    2.0062292   0.47932281     6.554091 
-    1140    1.9761245    2.0075076   0.48248327    6.5670381 
-    1150    1.9744197    2.0073027   0.48562483    6.5914441 
-    1160    1.9722698    2.0046687   0.48874207    6.6165575 
-    1170    1.9692145    2.0013845   0.49187442    6.6438115 
-    1180    1.9665609    1.9970724   0.49508053    6.6693821 
-    1190    1.9625031    1.9908427   0.49843816    6.7002606 
-    1200     1.960528     1.993084   0.50203044    6.7237076 
-    1210    1.9649156    1.9981485   0.50587066    6.7217755 
-    1220    1.9788059    2.0134511   0.50987442    6.6833452 
-    1230    1.9952283    2.0343101   0.51379781    6.6340278 
-    1240    2.0039391    2.0494196   0.51730872    6.6129751 
-    1250    2.0019006    2.0526773   0.52014603    6.6320217 
-    1260    1.9974025    2.0528914   0.52221385    6.6601786 
-    1270    1.9953949    2.0561121    0.5234754    6.6796142 
-    1280    1.9893864    2.0470375    0.5238632    6.7140134 
-    1290    1.9694951     2.019253    0.5235093     6.798442 
-    1300    1.9473901    1.9965919   0.52280384    6.8863369 
-    1310    1.9511151     2.006161   0.52203882    6.8700917 
-    1320     1.979341    2.0388959   0.52106938    6.7529595 
-    1330    2.0073235    2.0720045   0.51935291    6.6297731 
-    1340    2.0202482    2.0841419   0.51624273      6.55803 
-    1350    2.0177489    2.0669046   0.51142591    6.5401753 
-    1360    2.0069274      2.04717   0.50505824    6.5506533 
-    1370     1.994854    2.0311383   0.49743042    6.5633001 
-    1380    1.9793176    2.0077184   0.48890503    6.5859072 
-    1390    1.9580907    1.9839831   0.48004316    6.6288992 
-    1400    1.9415542    1.9594192   0.47143599    6.6534105 
-    1410    1.9405188    1.9591825   0.46353105     6.620549 
-    1420    1.9504784    1.9730647   0.45640199    6.5471784 
-    1430    1.9594158    1.9819854   0.44995052    6.4802874 
-    1440    1.9615108    1.9863792   0.44406411      6.44391 
-    1450    1.9544127    1.9806249   0.43873409    6.4484818 
-    1460    1.9384927    1.9614953   0.43408605    6.4905259 
-    1470    1.9214711    1.9425515   0.43035972    6.5390434 
-    1480    1.9170761    1.9300809   0.42775046    6.5409502 
-    1490    1.9242904    1.9385731   0.42631007    6.5005057 
-    1500    1.9307133    1.9446119    0.4258836    6.4660754 
-    1510    1.9303576    1.9435389   0.42633976    6.4616415 
-    1520    1.9248382    1.9408306   0.42765441    6.4832059 
-    1530    1.9120794    1.9278123   0.42986958    6.5380951 
-    1540     1.899122    1.9125029    0.4331459    6.5987181 
-    1550    1.9030956    1.9187821   0.43765067    6.6012019 
-    1560    1.9182961    1.9453782   0.44330842    6.5674222 
-    1570    1.9272863    1.9613129   0.44971962    6.5619794 
-    1580     1.931679    1.9698134   0.45643436    6.5780809 
-    1590    1.9336692    1.9728684   0.46314752    6.6035675 
-    1600     1.938895    1.9823104   0.46964519    6.6138411 
-    1610    1.9510838    1.9937914   0.47568807    6.5916989 
-    1620    1.9685387    2.0087314   0.48102339    6.5424432 
-    1630    1.9894416    2.0295715   0.48539861    6.4757743 
-    1640    1.9982699    2.0426949   0.48860411    6.4512418 
-    1650    1.9901677    2.0363837   0.49062424    6.4879985 
-    1660    1.9814216    2.0291326   0.49172203    6.5248034 
-    1670    1.9812111    2.0293629   0.49218297    6.5253876 
-    1680    1.9903906    2.0408376   0.49211747    6.4852787 
-    1690    2.0015983    2.0538843    0.4914581    6.4325081 
-    1700     2.009727    2.0503407   0.49011163    6.3878577 
-    1710    2.0167822    2.0531002    0.4881688    6.3477054 
-    1720    2.0189021    2.0445033   0.48564798    6.3273063 
-    1730    2.0129713    2.0354734   0.48270666    6.3385541 
-    1740    2.0048763    2.0199836   0.47950943    6.3587586 
-    1750    1.9994843    2.0085942   0.47624908    6.3694119 
-    1760    1.9940025    2.0072098   0.47305283    6.3816295 
-    1770    1.9817431    1.9974066   0.46994486    6.4224295 
-    1780     1.965171    1.9805421    0.4670779    6.4832371 
-    1790    1.9474078    1.9662605   0.46466823    6.5516524 
-    1800    1.9286009    1.9507751   0.46292015    6.6263366 
-    1810    1.9168087    1.9437961   0.46199899    6.6759834 
-    1820    1.9107555    1.9306323   0.46204129    6.7029857 
-    1830    1.9135569     1.930819   0.46316484    6.6949737 
-    1840    1.9345342    1.9553413   0.46532704    6.6178988 
-    1850    1.9630349    1.9929548   0.46822932    6.5137866 
-    1860    1.9820746    2.0188839   0.47135068    6.4489028 
-    1870    1.9834959    2.0217145   0.47427805    6.4552721 
-    1880    1.9731564    2.0120293   0.47692755    6.5100251 
-    1890    1.9653605    2.0070624   0.47943307    6.5594235 
-    1900    1.9630631    2.0095488   0.48192185    6.5912876 
-    1910    1.9556778    2.0035006   0.48443107    6.6437189 
-    1920    1.9408788    1.9828296   0.48710124    6.7228731 
-    1930    1.9292393    1.9732376   0.49025327    6.7880112 
-    1940    1.9263081    1.9708942   0.49416086    6.8162477 
-    1950    1.9358375     1.976323   0.49899895    6.7946964 
-    1960    1.9520543    1.9936542   0.50485961    6.7467481 
-    1970    1.9709064    2.0108957   0.51165586    6.6909455 
-    1980    1.9940026    2.0375428   0.51918913    6.6250463 
-    1990    2.0171261    2.0646948   0.52705638    6.5649879 
-    2000    2.0302713    2.0802515   0.53472229    6.5470853 
-Loop time of 0.482133 on 4 procs for 1000 steps with 2775 atoms
-
-Performance: 179203.608 tau/day, 2074.116 timesteps/s
-98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.1081     | 0.18228    | 0.23471    |  12.7 | 37.81
-Neigh   | 0.011443   | 0.019967   | 0.025651   |   4.1 |  4.14
-Comm    | 0.01639    | 0.073615   | 0.15634    |  21.8 | 15.27
-Output  | 0.011851   | 0.012603   | 0.013287   |   0.5 |  2.61
-Modify  | 0.14306    | 0.16634    | 0.18018    |   3.6 | 34.50
-Other   |            | 0.02733    |            |       |  5.67
-
-Nlocal:    693.75 ave 797 max 590 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    259 ave 320 max 195 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    6101 ave 7360 max 4853 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 24404
-Ave neighs/atom = 8.79423
-Neighbor list builds = 36
-Dangerous builds = 0
-
-#####################################################################
-#collect data
-
-#print the applied force and total flux to ensure conservation of Jx
-variable        Fapp equal f_GD[1]
-compute         vxBulk bulk reduce sum vx
-compute         vyBulk bulk reduce sum vy
-variable        invVol equal 1.0/(lx*ly)
-variable        jx equal c_vxBulk*${invVol}
-variable        jx equal c_vxBulk*0.00025
-variable        jy equal c_vyBulk*${invVol}
-variable        jy equal c_vyBulk*0.00025
-variable        curr_step equal step
-variable        p_Fapp format Fapp %.3f
-variable        p_jx format jx %.5g
-variable        p_jy format jy %.5g
-fix             print_vCOM all print ${dump_rate}                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
-fix             print_vCOM all print 50                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
-
-#compute IK1 pressure profile
-#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627
-#use profile-unbiased temperature to remove the streaming velocity
-#from the kinetic part of the pressure
-compute         spa bulk stress/atom myTp
-
-#for the pressure profile, use the same grid as the PUT
-compute         chunkX bulk chunk/atom bin/1d x lower ${dX} units box
-compute         chunkX bulk chunk/atom bin/1d x lower 3.125 units box
-
-#output pressure profile and other profiles
-#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where
-#V is the volume of a slice
-fix             profiles bulk ave/chunk 1 1 ${dump_rate} chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
-fix             profiles bulk ave/chunk 1 1 50 chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
-
-#compute velocity profile across the pipe with a finer grid
-variable        dYnew equal ${dY}/10
-variable        dYnew equal 3.07692307692308/10
-compute         chunkY bulk chunk/atom bin/1d y center ${dYnew} units box                 region pipe
-compute         chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box                 region pipe
-fix             velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY                 vx file Vy_profile ave running overwrite
-fix             velYprof bulk ave/chunk 1 1 50 chunkY                 vx file Vy_profile ave running overwrite
-
-#full trajectory
-# dump          7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z
-# dump_modify     7 sort id
-
-run             ${run}
-run             2000
-Per MPI rank memory allocation (min/avg/max) = 5.138 | 5.139 | 5.14 Mbytes
-Step c_myT c_myTp TotEng Press 
-    2000    2.0302713    2.0802515   0.53472229    6.5470853 
-    2010    2.0303419    2.0806129   0.54177821    6.5808527 
-    2020    2.0245167    2.0792991   0.54803523    6.6381758 
-    2030    2.0169072     2.065404   0.55345227    6.7008962 
-    2040    2.0052526    2.0513817   0.55818432    6.7755868 
-    2050    1.9953625    2.0366564   0.56245299    6.8382569 
-    2060    2.0003667    2.0462109   0.56649798    6.8390557 
-    2070    2.0238288    2.0834553   0.57023651    6.7637821 
-    2080     2.045765    2.1173867    0.5730944    6.6861321 
-    2090    2.0563925    2.1370313   0.57430831    6.6422581 
-    2100    2.0620437    2.1480293   0.57319824    6.6080678 
-    2110    2.0584437    2.1473173   0.56913597    6.5969671 
-    2120    2.0532825    2.1393006   0.56154606    6.5799417 
-    2130    2.0450143    2.1234905   0.55009479    6.5616931 
-    2140    2.0229537    2.1004507   0.53511912    6.5854627 
-    2150    1.9832556    2.0554119   0.51812599    6.6700591 
-    2160    1.9444027    2.0110758   0.50163049    6.7534263 
-    2170    1.9267473    1.9904528   0.48759542      6.76469 
-    2180    1.9262232    1.9809353   0.47662199    6.7188048 
-    2190    1.9359331    1.9854626   0.46836289    6.6406985 
-    2200    1.9530728    1.9971865    0.4620366    6.5409943 
-    2210    1.9657099    2.0056761   0.45692542    6.4639397 
-    2220    1.9661008    2.0046161   0.45253504    6.4388081 
-    2230    1.9574696    1.9947839   0.44864257    6.4528687 
-    2240    1.9522284    1.9922663   0.44518111    6.4584458 
-    2250    1.9518203    1.9950044   0.44206844    6.4491722 
-    2260    1.9527908    1.9989603    0.4391804    6.4377912 
-    2270    1.9452231    1.9932538   0.43643529    6.4607516 
-    2280    1.9249341    1.9759145   0.43392742    6.5320897 
-    2290    1.9087464     1.960985   0.43186869    6.5875176 
-    2300    1.9103289     1.964731   0.43039882    6.5765021 
-    2310    1.9182062    1.9783814    0.4294628    6.5434488 
-    2320    1.9204281    1.9796609   0.42889381    6.5351629 
-    2330     1.916279    1.9720659   0.42866391    6.5562619 
-    2340    1.9062866    1.9587628   0.42890166    6.6033936 
-    2350    1.9024117    1.9566812   0.42979475    6.6297969 
-    2360     1.908153     1.960687   0.43141898    6.6215148 
-    2370    1.9115944    1.9663337   0.43376668    6.6236491 
-    2380    1.9086193    1.9637867    0.4367911    6.6529568 
-    2390    1.9039907    1.9610268   0.44053991    6.6926343 
-    2400    1.9034944    1.9609406   0.44508818    6.7193441 
-    2410    1.9151521    1.9753641    0.4504458    6.7015957 
-    2420    1.9314517    1.9925924   0.45644382    6.6669864 
-    2430    1.9433933    2.0062001   0.46277215    6.6481527 
-    2440    1.9504631    2.0087015   0.46917209    6.6475757 
-    2450    1.9550092    2.0094957   0.47550077    6.6556459 
-    2460    1.9609689    2.0147997   0.48170141    6.6568282 
-    2470    1.9730726    2.0328127   0.48763131    6.6337545 
-    2480    1.9838562    2.0466643   0.49303443    6.6143423 
-    2490    1.9862031    2.0473388   0.49767532    6.6245587 
-    2500    1.9817565    2.0455432   0.50152131    6.6573893 
-    2510    1.9785788    2.0423176   0.50460561    6.6808042 
-    2520    1.9823006    2.0505106   0.50696374    6.6726698 
-    2530    1.9907178    2.0553736   0.50852885    6.6402082 
-    2540    2.0005205    2.0690408   0.50919421    6.5966469 
-    2550    2.0079727    2.0809816   0.50872954    6.5568419 
-    2560    2.0133128     2.096271   0.50682742    6.5199915 
-    2570    2.0141298    2.0990846   0.50314491    6.4951991 
-    2580    2.0048768    2.0874319   0.49750096    6.5025454 
-    2590    1.9876498    2.0638834    0.4900201    6.5333038 
-    2600    1.9720479    2.0474479   0.48105263    6.5527157 
-    2610    1.9596324    2.0355764    0.4710001    6.5547867 
-    2620    1.9439039    2.0106405   0.46046644    6.5646889 
-    2630    1.9321714    1.9924346   0.45021207    6.5589454 
-    2640    1.9349378    1.9923889   0.44082833    6.5012762 
-    2650    1.9448459    2.0069955   0.43251999    6.4228945 
-    2660    1.9446852    2.0050346   0.42525857    6.3921645 
-    2670    1.9325594    1.9884937   0.41913362    6.4169726 
-    2680    1.9121687    1.9606084   0.41434428    6.4821267 
-    2690    1.8923613    1.9339385   0.41105831    6.5517615 
-    2700    1.8807238    1.9191801   0.40933203    6.5949447 
-    2710    1.8797367     1.918758   0.40906826    6.6001309 
-    2720    1.8852961    1.9225996   0.41005611      6.58191 
-    2730    1.8937478    1.9357751   0.41204348    6.5541946 
-    2740    1.9019279    1.9449374   0.41476104    6.5278575 
-    2750    1.9134396    1.9614415   0.41800066    6.4890769 
-    2760    1.9339551    1.9913779   0.42150554    6.4159805 
-    2770    1.9597826    2.0220988   0.42487614    6.3232273 
-    2780    1.9753466    2.0414907   0.42771704    6.2715489 
-    2790    1.9720423    2.0402016   0.42976012    6.2949288 
-    2800    1.9512893    2.0172711   0.43109201    6.3878056 
-    2810    1.9232302    1.9870212    0.4320928    6.5101822 
-    2820    1.9026913     1.959286   0.43326424    6.6024967 
-    2830    1.9033802    1.9621601   0.43500785    6.6114274 
-    2840    1.9214292    1.9833838   0.43733454    6.5508757 
-    2850    1.9440563    2.0087358   0.43995473    6.4713496 
-    2860    1.9589136    2.0211107   0.44250821    6.4232961 
-    2870    1.9588429     2.022232   0.44477492    6.4355861 
-    2880    1.9456751    2.0009513   0.44676532    6.5021746 
-    2890    1.9269155    1.9782929   0.44877858    6.5926531 
-    2900    1.9125262    1.9554653   0.45121196    6.6657808 
-    2910    1.9187855    1.9572583   0.45438665    6.6589954 
-    2920    1.9416112    1.9784518   0.45839212    6.5888253 
-    2930    1.9613579    1.9975032   0.46305788    6.5317424 
-    2940    1.9711529    2.0102501   0.46812715    6.5148943 
-    2950    1.9707865    2.0133283   0.47345305    6.5389543 
-    2960    1.9732526    2.0170219   0.47898306    6.5537092 
-    2970    1.9871126    2.0282309   0.48465048    6.5273492 
-    2980    1.9953449    2.0404164   0.49032615    6.5227325 
-    2990    1.9909136     2.037246   0.49581423    6.5664662 
-    3000    1.9872474    2.0307896   0.50110509    6.6060698 
-    3010    1.9944885    2.0457308    0.5062755    6.6031811 
-    3020    2.0103461    2.0599491   0.51116655    6.5654871 
-    3030    2.0240275     2.077342    0.5154921    6.5358852 
-    3040    2.0205953    2.0704954   0.51898871    6.5708937 
-    3050    2.0032184    2.0463036   0.52167438     6.657741 
-    3060    1.9889341    2.0265284   0.52385964    6.7329171 
-    3070    1.9795143    2.0201081   0.52588914    6.7881407 
-    3080    1.9713362    2.0123964   0.52797238    6.8362858 
-    3090    1.9692592    2.0106467   0.53025538    6.8616268 
-    3100    1.9722487    2.0259566   0.53277635    6.8689898 
-    3110    1.9703322    2.0314028   0.53541462     6.895271 
-    3120    1.9594359    2.0217586   0.53808512     6.954362 
-    3130    1.9524729    2.0148628    0.5409094    6.9965233 
-    3140    1.9630381    2.0260807   0.54400259     6.968082 
-    3150    1.9902598    2.0549364   0.54720142    6.8698796 
-    3160     2.029715    2.0923999   0.54995378    6.7193678 
-    3170    2.0581544    2.1137995   0.55150021    6.6053728 
-    3180     2.059074    2.1156535   0.55123668    6.5919337 
-    3190    2.0400682    2.0904721   0.54894762    6.6505757 
-    3200    2.0211594    2.0682597   0.54484887    6.7046468 
-    3210     2.012712    2.0573114   0.53922057    6.7130909 
-    3220    2.0102377    2.0554701   0.53219251    6.6919069 
-    3230    2.0017671    2.0505068   0.52386898    6.6867054 
-    3240    1.9854941    2.0308454   0.51458792    6.7051085 
-    3250    1.9767009    2.0187664   0.50486785    6.6916859 
-    3260    1.9771733    2.0186148   0.49510722    6.6424305 
-    3270     1.974003    2.0136039   0.48556819    6.6078903 
-    3280    1.9627665    1.9989122   0.47654147    6.6067904 
-    3290    1.9491247    1.9826248   0.46834866    6.6186709 
-    3300    1.9414093    1.9724941    0.4612122    6.6119543 
-    3310    1.9433901    1.9715482   0.45518879     6.570612 
-    3320    1.9518837    1.9872717   0.45010165    6.5057947 
-    3330    1.9603874    1.9957995   0.44566728    6.4428221 
-    3340    1.9615962    1.9945224   0.44167201    6.4099339 
-    3350     1.955918    1.9882866    0.4380303    6.4070811 
-    3360    1.9463445    1.9763654   0.43480086    6.4241178 
-    3370    1.9411187    1.9683081   0.43206391    6.4296577 
-    3380    1.9407224    1.9580074   0.42991627    6.4210217 
-    3390    1.9402479    1.9530447   0.42850635    6.4170536 
-    3400    1.9451337    1.9555771   0.42787382    6.3990336 
-    3410    1.9475586    1.9612432   0.42797178    6.3953251 
-    3420    1.9434927     1.960532    0.4286887    6.4210681 
-    3430    1.9339054    1.9516935   0.43003682    6.4707071 
-    3440    1.9234014    1.9464343   0.43214965    6.5248205 
-    3450    1.9191846    1.9444777   0.43516361    6.5558451 
-    3460     1.923218    1.9594606   0.43915611    6.5549213 
-    3470    1.9328953    1.9792053   0.44397878    6.5327637 
-    3480    1.9466227    1.9997841   0.44940599    6.4954965 
-    3490    1.9672374    2.0323219   0.45511091    6.4358811 
-    3500    1.9799622    2.0479841   0.46061029    6.4100217 
-    3510      1.97942    2.0493411   0.46551964    6.4368108 
-    3520    1.9725674    2.0389602   0.46976378    6.4892049 
-    3530    1.9716429    2.0389798   0.47344292    6.5200899 
-    3540    1.9789254    2.0486162   0.47659268    6.5198212 
-    3550    1.9872455    2.0577517   0.47908145    6.5144586 
-    3560    1.9808834    2.0545962   0.48076561    6.5633282 
-    3570    1.9637165    2.0335394    0.4816783    6.6519124 
-    3580    1.9407948    2.0067763   0.48212405    6.7605224 
-    3590    1.9226532    1.9825887   0.48252299    6.8486041 
-    3600    1.9135067    1.9700999   0.48328348    6.8977858 
-    3610    1.9157516    1.9720028   0.48470695    6.8977759 
-    3620    1.9328644    2.0001154   0.48688777    6.8361569 
-    3630    1.9568208    2.0243053   0.48963933    6.7442107 
-    3640    1.9824587    2.0569223   0.49259173    6.6452535 
-    3650    1.9934906    2.0686356   0.49529038    6.6020218 
-    3660    1.9996281    2.0747054    0.4973223    6.5808904 
-    3670    2.0038801    2.0772777   0.49838833    6.5691351 
-    3680    1.9941342    2.0712365   0.49826732    6.6088107 
-    3690    1.9762631    2.0486045   0.49689108    6.6739002 
-    3700    1.9667284    2.0349391    0.4943899    6.7010265 
-    3710    1.9615089    2.0168112   0.49093735    6.7040384 
-    3720    1.9613068    2.0147489   0.48673788    6.6813041 
-    3730    1.9731234    2.0290151   0.48175561    6.6096757 
-    3740    1.9829764    2.0461907   0.47575173    6.5424752 
-    3750    1.9792839    2.0454423   0.46852709    6.5237753 
-    3760    1.9599692    2.0287014   0.46022484    6.5616271 
-    3770     1.935975    2.0000948   0.45138016    6.6136471 
-    3780    1.9236713    1.9834802   0.44262435    6.6187463 
-    3790    1.9268004    1.9875324   0.43430112    6.5632772 
-    3800     1.932601    1.9872595   0.42649563    6.4984764 
-    3810    1.9322506    1.9814946   0.41928855    6.4617054 
-    3820    1.9245737    1.9712821    0.4128224    6.4613779 
-    3830    1.9148568    1.9555602   0.40721003    6.4774474 
-    3840    1.9049961    1.9457058   0.40261179    6.5029211 
-    3850    1.8915137    1.9265199   0.39914961    6.5483592 
-    3860    1.8784768    1.9058055   0.39700153    6.5962113 
-    3870    1.8755236    1.9045158   0.39632768    6.6079033 
-    3880    1.8841415    1.9140314   0.39710037     6.577707 
-    3890    1.8958027    1.9331149   0.39918951    6.5359785 
-    3900    1.9064085     1.948805   0.40238576     6.499859 
-    3910    1.9185092    1.9675733   0.40647523    6.4610682 
-    3920    1.9342595    1.9933225   0.41115392    6.4122308 
-    3930    1.9482664    2.0076139   0.41603495    6.3736841 
-    3940    1.9557759    2.0161573   0.42084462    6.3636708 
-    3950    1.9573687     2.016612   0.42540421    6.3804124 
-    3960    1.9486354    1.9998027   0.42974612    6.4404944 
-    3970     1.936214    1.9807209   0.43412037    6.5176788 
-    3980    1.9274292    1.9595259   0.43885103    6.5846212 
-    3990    1.9233082     1.953436   0.44425085    6.6354276 
-    4000    1.9289166    1.9522097   0.45042645    6.6513835 
-Loop time of 0.998413 on 4 procs for 2000 steps with 2775 atoms
-
-Performance: 173074.634 tau/day, 2003.179 timesteps/s
-98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.25646    | 0.3672     | 0.47947    |  15.7 | 36.78
-Neigh   | 0.027925   | 0.039163   | 0.050221   |   4.5 |  3.92
-Comm    | 0.032807   | 0.14565    | 0.27684    |  25.4 | 14.59
-Output  | 0.025572   | 0.032272   | 0.035355   |   2.2 |  3.23
-Modify  | 0.31519    | 0.35781    | 0.375      |   4.1 | 35.84
-Other   |            | 0.05632    |            |       |  5.64
-
-Nlocal:    693.75 ave 805 max 582 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    255.5 ave 312 max 199 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    6091.5 ave 7423 max 4780 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 24366
-Ave neighs/atom = 8.78054
-Neighbor list builds = 72
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:01
diff --git a/examples/PACKAGES/phonon/2-1D-diatomic/data.pos b/examples/PACKAGES/phonon/2-1D-diatomic/data.pos
index cba35b49c9..3ab4033aee 100644
--- a/examples/PACKAGES/phonon/2-1D-diatomic/data.pos
+++ b/examples/PACKAGES/phonon/2-1D-diatomic/data.pos
@@ -8,7 +8,7 @@
 
      0.00000000     64.00000000 xlo xhi
      0.00000000      1.00000000 ylo yhi
-     0.00000000      1.00000000 zlo zhi
+    -0.50000000      0.50000000 zlo zhi
 
 Atoms
 
diff --git a/examples/PACKAGES/phonon/2-1D-diatomic/log.6Dec23.Ana.g++.1 b/examples/PACKAGES/phonon/2-1D-diatomic/log.6Dec23.Ana.g++.1
new file mode 100644
index 0000000000..e84bcf8dff
--- /dev/null
+++ b/examples/PACKAGES/phonon/2-1D-diatomic/log.6Dec23.Ana.g++.1
@@ -0,0 +1,20125 @@
+LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3D simple cubic lattice simulation
+dimension   2
+boundary    p f p
+
+units              lj
+atom_style      bond
+atom_modify sort 0 1.
+bond_style  harmonic
+pair_style  none
+comm_modify cutoff 2.0
+
+# geometry
+read_data       data.pos
+Reading data file ...
+  orthogonal box = (0 0 -0.5) to (64 1 0.5)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  64 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  64 bonds
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  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 = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+#
+neighbor 1.0 nsq
+neigh_modify  delay 0 check no
+
+#Langevin random seed
+variable r equal 571101
+
+#Langevin Temperature
+variable t equal 0.005
+
+# Langevin Damping variable
+variable d equal 0.5
+
+# Create velocities and equilibrate
+compute   MyTemp all temp/partial 1 0 0
+velocity  all create $t 28711 mom yes rot yes dist gaussian temp MyTemp
+velocity  all create 0.005 28711 mom yes rot yes dist gaussian temp MyTemp
+velocity  all set NULL 0.0 0.0 units box
+#
+fix        1 all langevin $t $t $d $r
+fix        1 all langevin 0.005 $t $d $r
+fix        1 all langevin 0.005 0.005 $d $r
+fix        1 all langevin 0.005 0.005 0.5 $r
+fix        1 all langevin 0.005 0.005 0.5 571101
+fix_modify 1 temp MyTemp
+fix        2 all setforce NULL 0. 0.
+fix        3 all nve
+fix        4 all phonon 10 50000 500000 map.in phonon sysdim 1
+fix_modify 4 temp MyTemp
+
+#                    1    2    3  4
+thermo_style  custom step temp pe etotal
+thermo_modify temp MyTemp
+thermo   100
+
+#
+run              2000000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- fix phonon command: doi:10.1016/j.cpc.2011.04.019
+
+@Article{Kong11,
+ author = {L. T. Kong},
+ title = {Phonon Dispersion Measured Directly from Molecular Dynamics Simulations},
+ journal = {Comput.\ Phys.\ Commun.},
+ year =    2011,
+ volume =  182,
+ pages =   {2201--2207}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+WARNING: Communication cutoff 2 is shorter than a bond length based estimate of 2.5. This may lead to errors. (src/comm.cpp:723)
+WARNING: Communication cutoff 2 is shorter than a bond length based estimate of 2.5. This may lead to errors. (src/comm.cpp:723)
+WARNING: Inconsistent image flags (src/domain.cpp:815)
+Per MPI rank memory allocation (min/avg/max) = 3.24 | 3.24 | 3.24 Mbytes
+   Step          Temp          PotEng         TotEng    
+         0   0.005          0              0.0024609375 
+       100   0.0043574392   0.00069805582  0.0028427329 
+       200   0.0050747182   0.001248215    0.0037459279 
+       300   0.0042939525   0.0012759486   0.0033893784 
+       400   0.0047484976   0.001437393    0.0037745442 
+       500   0.004627561    0.0016348645   0.0039124922 
+       600   0.0053777922   0.0016710534   0.0043179355 
+       700   0.0052695823   0.001835953    0.0044295755 
+       800   0.0058609694   0.0019759698   0.0048606657 
+       900   0.0041391777   0.0023023409   0.0043395924 
+      1000   0.0056759231   0.0025899311   0.0053835496 
+      1100   0.0040035566   0.0026989975   0.004669498  
+      1200   0.0046087446   0.0024368196   0.004705186  
+      1300   0.0044194669   0.0024664612   0.0046416676 
+      1400   0.0073096222   0.001870287    0.0054679916 
+      1500   0.0051897883   0.0017108961   0.004265245  
+      1600   0.0044584884   0.001752323    0.0039467352 
+      1700   0.005428529    0.0021271098   0.0047989639 
+      1800   0.0051009277   0.0024399413   0.0049505541 
+      1900   0.0051964843   0.0024877492   0.0050453939 
+      2000   0.0055793788   0.0023282122   0.0050743127 
+      2100   0.0056652876   0.0021449654   0.0049333492 
+      2200   0.0038066338   0.0021519385   0.004025516  
+      2300   0.0057120344   0.0023205208   0.0051319127 
+      2400   0.0048840732   0.0021352142   0.004539094  
+      2500   0.0046857988   0.0019440455   0.0042503371 
+      2600   0.0040103298   0.002513002    0.0044868362 
+      2700   0.0057128095   0.002876904    0.0056886774 
+      2800   0.0046716608   0.0030252203   0.0053245534 
+      2900   0.0051838165   0.0019962325   0.0045476421 
+      3000   0.0069632545   0.0012651      0.0046923269 
+      3100   0.0048263268   0.0019062765   0.0042817343 
+      3200   0.0045447528   0.0022519705   0.004488841  
+      3300   0.0046649601   0.0022379997   0.0045340347 
+      3400   0.0044544129   0.0019164476   0.0041088539 
+      3500   0.0039472772   0.0018036276   0.0037464281 
+      3600   0.0046102247   0.0022598943   0.0045289892 
+      3700   0.0044370266   0.0024312133   0.0046150624 
+      3800   0.0051412618   0.0029112044   0.0054416692 
+      3900   0.0061568023   0.0026148329   0.005645134  
+      4000   0.006119091    0.0026007629   0.0056125029 
+      4100   0.0064752671   0.0026929514   0.0058799969 
+      4200   0.0065751558   0.0023915745   0.005627784  
+      4300   0.0061381444   0.0022725727   0.0052936906 
+      4400   0.0058224538   0.0022860937   0.0051518327 
+      4500   0.0061726521   0.0026253408   0.005663443  
+      4600   0.0039716434   0.0030400687   0.004994862  
+      4700   0.0040469864   0.002831765    0.0048236411 
+      4800   0.0048440766   0.0026333078   0.0050175017 
+      4900   0.0052442362   0.0023348669   0.0049160145 
+      5000   0.0051295286   0.0020219063   0.0045465961 
+      5100   0.0057879072   0.0021999673   0.0050487028 
+      5200   0.0051142738   0.0018998498   0.0044170315 
+      5300   0.0057863143   0.0019625202   0.0048104717 
+      5400   0.0058678081   0.0021442684   0.0050323302 
+      5500   0.0058645814   0.0023505736   0.0052370472 
+      5600   0.0030307183   0.0029662202   0.0044579019 
+      5700   0.0055602694   0.0030961043   0.0058327995 
+      5800   0.004501128    0.0024716441   0.004687043  
+      5900   0.0060587191   0.0021550846   0.0051371104 
+      6000   0.007430971    0.0021537443   0.0058111754 
+      6100   0.0062865463   0.0024185097   0.0055126692 
+      6200   0.0040867151   0.0027590127   0.0047704428 
+      6300   0.0052219679   0.0025648111   0.0051349984 
+      6400   0.0059641115   0.0027159368   0.005651398  
+      6500   0.0055556193   0.0030946318   0.0058290382 
+      6600   0.0040555581   0.0033636584   0.0053597534 
+      6700   0.0045118142   0.0028218699   0.0050425285 
+      6800   0.0058601637   0.0023227311   0.0052070304 
+      6900   0.0039481052   0.0023341289   0.004277337  
+      7000   0.0042144559   0.0023350045   0.0044093071 
+      7100   0.0054929735   0.0020343767   0.0047379496 
+      7200   0.0046609622   0.0021430473   0.0044371146 
+      7300   0.004585171    0.0021899849   0.0044467487 
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+      7900   0.0056747441   0.0026868768   0.005479915  
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+      8200   0.0034740925   0.0022766833   0.0039865882 
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+      8700   0.005609584    0.003129452    0.0058904192 
+      8800   0.0062972892   0.0029939671   0.0060934141 
+      8900   0.0050003322   0.0033860259   0.0058471269 
+      9000   0.0057945805   0.0027651923   0.0056172124 
+      9100   0.0050460043   0.0025437242   0.0050273045 
+      9200   0.0042363075   0.0024518661   0.0045369237 
+      9300   0.0065605566   0.0021761918   0.0054052158 
+      9400   0.0046266128   0.0027272818   0.0050044428 
+      9500   0.005093908    0.0035739754   0.0060811332 
+      9600   0.0056811868   0.0032402711   0.0060364802 
+      9700   0.0054339481   0.0027984612   0.0054729825 
+      9800   0.0046290197   0.0029933479   0.0052716935 
+      9900   0.0040932968   0.0030192789   0.0050339484 
+     10000   0.0046184332   0.0027902298   0.0050633649 
+     10100   0.0054785105   0.0024845081   0.0051809625 
+     10200   0.0036508441   0.0027718363   0.0045687361 
+     10300   0.0058397664   0.0024143777   0.0052886377 
+     10400   0.0061316511   0.0023004298   0.0053183519 
+     10500   0.0063671891   0.002358583    0.0054924339 
+     10600   0.0055673068   0.0024652813   0.0052054401 
+     10700   0.0044767567   0.0022108097   0.0044142133 
+     10800   0.0038516362   0.0021290553   0.0040247825 
+     10900   0.0059622925   0.0014383539   0.0043729198 
+     11000   0.0047015528   0.0017109579   0.0040250034 
+     11100   0.0048324377   0.0022149034   0.0045933689 
+     11200   0.0045895327   0.0023331633   0.0045920739 
+     11300   0.0057685631   0.0023070843   0.005146299  
+     11400   0.0057175293   0.0021263437   0.0049404401 
+     11500   0.0042261386   0.0014448706   0.0035249232 
+     11600   0.0040073938   0.0016123955   0.0035847846 
+     11700   0.0052509295   0.0021014322   0.0046858741 
+     11800   0.0046129007   0.0021548504   0.0044252624 
+     11900   0.006252411    0.0019672111   0.0050445697 
+     12000   0.0042706578   0.0022585261   0.0043604904 
+     12100   0.0052386215   0.0021427965   0.0047211805 
+     12200   0.0048033303   0.0020771704   0.0044413095 
+     12300   0.0054123556   0.0021925501   0.0048564439 
+     12400   0.0056958095   0.0024101247   0.005213531  
+     12500   0.003936961    0.0025784348   0.0045161578 
+     12600   0.005806319    0.0023774483   0.005235246  
+     12700   0.0050246058   0.002138577    0.0046116252 
+     12800   0.0046466499   0.002353937    0.00464096   
+     12900   0.0040697576   0.0026153486   0.0046184324 
+     13000   0.0051077455   0.0025926649   0.0051066334 
+     13100   0.0059238162   0.0023754973   0.0052911256 
+     13200   0.0050262601   0.0027866217   0.005260484  
+     13300   0.0046837193   0.0028305953   0.0051358633 
+     13400   0.0060702275   0.0026578378   0.0056455279 
+     13500   0.0070941669   0.0028599331   0.0063515934 
+     13600   0.0049383135   0.0027511174   0.0051816936 
+     13700   0.0058137233   0.0022787622   0.0051402041 
+     13800   0.0050900322   0.0023292658   0.004834516  
+     13900   0.0056035425   0.0020847497   0.0048427433 
+     14000   0.0048421321   0.0020643753   0.0044476122 
+     14100   0.0040120734   0.0020900085   0.0040647008 
+     14200   0.0059974558   0.0018489433   0.004800816  
+     14300   0.0053519842   0.0020061349   0.0046403146 
+     14400   0.0052577077   0.0021811748   0.0047689528 
+     14500   0.0057442141   0.0024358113   0.0052630417 
+     14600   0.0053705754   0.0023154331   0.0049587632 
+     14700   0.0055287223   0.0023659441   0.0050871121 
+     14800   0.0063853093   0.0020824722   0.0052252416 
+     14900   0.0056650971   0.0021430137   0.0049313037 
+     15000   0.0046222911   0.0026066063   0.0048816402 
+     15100   0.0046457835   0.003285206    0.0055718026 
+     15200   0.0040692184   0.0029406222   0.0049434406 
+     15300   0.0065218196   0.0024823014   0.0056922595 
+     15400   0.0061524606   0.002338872    0.0053670362 
+     15500   0.0062325672   0.0025187092   0.0055863008 
+     15600   0.0037374849   0.0029118315   0.0047513748 
+     15700   0.0059601316   0.0031529096   0.0060864119 
+     15800   0.0042898257   0.004230945    0.0063423436 
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+     16300   0.0040641612   0.0022020665   0.0042023958 
+     16400   0.0060958857   0.0022393112   0.00523963   
+     16500   0.0047586325   0.0025539716   0.004896111  
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+     16700   0.0060242296   0.0026077144   0.0055727649 
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+   1976500   0.0046462479   0.0026576123   0.0049444374 
+   1976600   0.0051001143   0.002915772    0.0054259845 
+   1976700   0.0054783617   0.0029714565   0.0056678377 
+   1976800   0.0037483847   0.0026669281   0.0045118362 
+   1976900   0.0051239828   0.0022477273   0.0047696876 
+   1977000   0.0041990913   0.0028161513   0.0048828915 
+   1977100   0.0039594802   0.0032010428   0.0051498494 
+   1977200   0.0058079619   0.0025410678   0.0053996741 
+   1977300   0.0059823154   0.0025806854   0.0055251063 
+   1977400   0.0061891562   0.0028776728   0.0059238981 
+   1977500   0.003159823    0.003219768    0.0047749934 
+   1977600   0.0047505594   0.0031008448   0.0054390108 
+   1977700   0.0039090978   0.0031140292   0.0050380383 
+   1977800   0.00483506     0.0027406432   0.0051203993 
+   1977900   0.0038597978   0.0026374838   0.004537228  
+   1978000   0.0048744559   0.0026458429   0.0050449892 
+   1978100   0.0057549102   0.0027040842   0.0055365791 
+   1978200   0.0045618443   0.0029584259   0.0052037086 
+   1978300   0.005370497    0.0031401241   0.0057834156 
+   1978400   0.0043056396   0.0035560459   0.0056752279 
+   1978500   0.0049577181   0.0029973742   0.0054375011 
+   1978600   0.0054238419   0.0025874049   0.005256952  
+   1978700   0.0048098895   0.0028211325   0.0051885    
+   1978800   0.0044888178   0.0030247895   0.0052341295 
+   1978900   0.0045758057   0.0029502179   0.0052023723 
+   1979000   0.0060411791   0.0029548338   0.0059282266 
+   1979100   0.0043154893   0.0030199504   0.0051439803 
+   1979200   0.0058870093   0.0027335317   0.0056310441 
+   1979300   0.0047422594   0.0027734638   0.0051075446 
+   1979400   0.0045072403   0.0029437671   0.0051621745 
+   1979500   0.0054360951   0.0024135131   0.0050890911 
+   1979600   0.0039778749   0.0019942777   0.003952138  
+   1979700   0.0056449301   0.0017813829   0.0045597469 
+   1979800   0.0041530596   0.0023567126   0.0044007966 
+   1979900   0.0050503597   0.0028423141   0.005328038  
+   1980000   0.0062999048   0.0024439437   0.0055446781 
+   1980100   0.0052505953   0.0025956758   0.0051799532 
+   1980200   0.0049434609   0.002769345    0.0052024547 
+   1980300   0.0065141845   0.0020366298   0.00524283   
+   1980400   0.0061064227   0.0018875618   0.0048930668 
+   1980500   0.0050600753   0.0021138048   0.0046043107 
+   1980600   0.0052154245   0.0028344629   0.0054014297 
+   1980700   0.0055430207   0.0026775714   0.0054057769 
+   1980800   0.0069388202   0.0029468265   0.0063620271 
+   1980900   0.004781961    0.0028670738   0.0052206952 
+   1981000   0.0042950309   0.0030986563   0.0052126168 
+   1981100   0.0058934329   0.0028801275   0.0057808015 
+   1981200   0.0051552375   0.0025165771   0.0050539206 
+   1981300   0.0041582899   0.0024423829   0.0044890413 
+   1981400   0.0041224335   0.0027406088   0.0047696191 
+   1981500   0.0041688508   0.003124121    0.0051759772 
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+   1981900   0.0073145799   0.0031682516   0.0067683964 
+   1982000   0.0050831158   0.0027414071   0.0052432531 
+   1982100   0.0030982604   0.0023919215   0.0039168466 
+   1982200   0.0049525901   0.0019992191   0.004436822  
+   1982300   0.004505022    0.0022314753   0.0044487909 
+   1982400   0.0049952129   0.0025842099   0.0050427912 
+   1982500   0.0038319548   0.0025762614   0.0044623017 
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+   1982700   0.0047315554   0.0020836694   0.0044124818 
+   1982800   0.0037731958   0.0027345713   0.0045916911 
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+   1983000   0.0054898125   0.0021691463   0.0048711634 
+   1983100   0.0046453786   0.0019030225   0.0041894198 
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+   1983300   0.0054853187   0.0024850769   0.0051848822 
+   1983400   0.0050157473   0.0024651767   0.0049338649 
+   1983500   0.0034265672   0.0028266297   0.0045131432 
+   1983600   0.0058993849   0.0026177563   0.0055213598 
+   1983700   0.0042001526   0.0022676125   0.0043348751 
+   1983800   0.0055705242   0.0022174523   0.0049591946 
+   1983900   0.0050699448   0.0022974572   0.0047928206 
+   1984000   0.0050657324   0.0025681994   0.0050614896 
+   1984100   0.0053734977   0.0024815444   0.0051263129 
+   1984200   0.0053513621   0.0018492774   0.0044831509 
+   1984300   0.0054531232   0.0018767829   0.004560742  
+   1984400   0.0049844047   0.0021000771   0.0045533388 
+   1984500   0.0042442045   0.0030772223   0.0051661667 
+   1984600   0.0037087739   0.0029275743   0.0047529864 
+   1984700   0.0080061441   0.0023483682   0.0062888923 
+   1984800   0.005685293    0.0024488912   0.0052471214 
+   1984900   0.0048997754   0.001879708    0.0042913162 
+   1985000   0.0047381092   0.0016232973   0.0039553354 
+   1985100   0.005041188    0.0016960054   0.0041772151 
+   1985200   0.0068723264   0.0019689625   0.0053514357 
+   1985300   0.0059336976   0.002259717    0.0051802088 
+   1985400   0.0056969021   0.0023596115   0.0051635555 
+   1985500   0.0054995841   0.0019500888   0.0046569153 
+   1985600   0.0055650213   0.0018248935   0.0045639275 
+   1985700   0.003298754    0.0015875152   0.0032111206 
+   1985800   0.0046976021   0.0019011104   0.0042132115 
+   1985900   0.0048921792   0.0020709354   0.0044788048 
+   1986000   0.0050250805   0.0020213273   0.0044946091 
+   1986100   0.0053275615   0.0021487742   0.0047709334 
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+   1986300   0.0042828966   0.0028408882   0.0049488764 
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+   1986600   0.0050415652   0.0019012453   0.0043826406 
+   1986700   0.005718796    0.0019400205   0.0047547404 
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+   1986900   0.0057709462   0.0020852965   0.0049256841 
+   1987000   0.0055647812   0.0017174938   0.0044564095 
+   1987100   0.0055902158   0.0017661794   0.0045176137 
+   1987200   0.0061639556   0.0024604312   0.0054942531 
+   1987300   0.0053606871   0.0024218447   0.0050603078 
+   1987400   0.0044048414   0.0021148092   0.0042828171 
+   1987500   0.0050490279   0.0026949514   0.0051800198 
+   1987600   0.0033034539   0.0028827272   0.0045086459 
+   1987700   0.0056157258   0.0026394497   0.0054034398 
+   1987800   0.0046056081   0.0024753942   0.004742217  
+   1987900   0.0053904937   0.0019866846   0.0046398182 
+   1988000   0.0050083182   0.0021466774   0.004611709  
+   1988100   0.003811463    0.0023440655   0.0042200199 
+   1988200   0.0054874956   0.0018172397   0.0045181165 
+   1988300   0.0046301681   0.0017158983   0.0039948092 
+   1988400   0.0045802489   0.0018986344   0.0041529757 
+   1988500   0.0042252891   0.0021489599   0.0042285943 
+   1988600   0.00464105     0.0027011784   0.0049854453 
+   1988700   0.0057547229   0.0027889251   0.0056213278 
+   1988800   0.0047532467   0.0025011755   0.0048406641 
+   1988900   0.0056052759   0.0020999981   0.0048588448 
+   1989000   0.0046328768   0.0022881468   0.0045683908 
+   1989100   0.005010845    0.0021371748   0.0046034501 
+   1989200   0.0040517167   0.0018519146   0.0038461189 
+   1989300   0.0059914567   0.0015364795   0.0044853996 
+   1989400   0.0034603101   0.0018072419   0.0035103633 
+   1989500   0.0042466357   0.0020787266   0.0041688676 
+   1989600   0.0051598579   0.002514277    0.0050538946 
+   1989700   0.0043113683   0.0025939534   0.0047159549 
+   1989800   0.0041294298   0.0025453096   0.0045777634 
+   1989900   0.0038935313   0.0026856849   0.0046020323 
+   1990000   0.0056438403   0.0022228385   0.0050006661 
+   1990100   0.0047138269   0.0022843105   0.0046043972 
+   1990200   0.0051151787   0.0025090598   0.0050266868 
+   1990300   0.0049282742   0.0023855288   0.0048111637 
+   1990400   0.0052360244   0.0023640181   0.0049411239 
+   1990500   0.0052002449   0.0020073376   0.0045668331 
+   1990600   0.0052603077   0.0018676685   0.0044567262 
+   1990700   0.0032799454   0.0019433734   0.0035577215 
+   1990800   0.0043308412   0.0019865754   0.0041181613 
+   1990900   0.0049651471   0.0020408853   0.0044846686 
+   1991000   0.0064263516   0.0023365408   0.0054995107 
+   1991100   0.005110402    0.0024265468   0.0049418228 
+   1991200   0.0052620821   0.0028286653   0.0054185964 
+   1991300   0.0034043815   0.0029405703   0.0046161643 
+   1991400   0.0056655427   0.002730733    0.0055192423 
+   1991500   0.0056683951   0.002308152    0.0050980653 
+   1991600   0.0050704672   0.0025708244   0.005066445  
+   1991700   0.0043307914   0.0029145105   0.0050460719 
+   1991800   0.0052904937   0.0030241416   0.0056280565 
+   1991900   0.0048906864   0.0032815402   0.0056886749 
+   1992000   0.0054884386   0.0034554958   0.0061568366 
+   1992100   0.0058638076   0.0032399942   0.006126087  
+   1992200   0.0045975454   0.002824056    0.0050869104 
+   1992300   0.0047427854   0.0025829998   0.0049173394 
+   1992400   0.0038374403   0.002542284    0.0044310241 
+   1992500   0.0057449529   0.0024547601   0.0052823541 
+   1992600   0.0059882545   0.0020066323   0.0049539764 
+   1992700   0.0051644924   0.0020321311   0.0045740297 
+   1992800   0.0051663507   0.0025529926   0.0050958058 
+   1992900   0.0052874852   0.0029005984   0.0055030325 
+   1993000   0.0051789834   0.002932028    0.0054810588 
+   1993100   0.0046394072   0.0029994144   0.0052828727 
+   1993200   0.005234685    0.0028774698   0.0054539163 
+   1993300   0.0047522556   0.0025951217   0.0049341224 
+   1993400   0.0074959829   0.0025009687   0.0061903978 
+   1993500   0.0039129976   0.0032317131   0.0051576416 
+   1993600   0.0043637664   0.0032938349   0.0054416262 
+   1993700   0.0043572388   0.0031057684   0.0052503469 
+   1993800   0.0074529602   0.0026348982   0.0063031521 
+   1993900   0.0037679233   0.0026274942   0.0044820189 
+   1994000   0.0049829756   0.0021650901   0.0046176484 
+   1994100   0.0055307292   0.0020324649   0.0047546207 
+   1994200   0.0047293982   0.0024693387   0.0047970894 
+   1994300   0.0063571425   0.0024678261   0.0055967322 
+   1994400   0.0052947511   0.0024082668   0.0050142771 
+   1994500   0.0047607034   0.0022730389   0.0046161976 
+   1994600   0.0070307226   0.0018187729   0.0052792067 
+   1994700   0.0063189855   0.0015227998   0.0046329255 
+   1994800   0.0058463265   0.0016856726   0.0045631614 
+   1994900   0.0044550514   0.0019621556   0.0041548762 
+   1995000   0.0051622777   0.0020446714   0.0045854799 
+   1995100   0.0041940515   0.00222956     0.0042938197 
+   1995200   0.0039296763   0.0022136127   0.0041477503 
+   1995300   0.004062208    0.0018235115   0.0038228795 
+   1995400   0.0049330481   0.0016191577   0.0040471423 
+   1995500   0.00509695     0.0019933343   0.0045019894 
+   1995600   0.0062257088   0.0020172697   0.0050814857 
+   1995700   0.0039886567   0.0017794217   0.0037425886 
+   1995800   0.0044976542   0.0017709365   0.0039846257 
+   1995900   0.0053579657   0.0021039712   0.0047410949 
+   1996000   0.0064835665   0.0020022043   0.0051933347 
+   1996100   0.0046543009   0.0021049099   0.0043956986 
+   1996200   0.0057234402   0.002259823    0.0050768287 
+   1996300   0.0040347378   0.0023433742   0.0043292217 
+   1996400   0.0051954764   0.0026857358   0.0052428843 
+   1996500   0.0044238311   0.0025509056   0.00472826   
+   1996600   0.0064962637   0.0021231854   0.0053205652 
+   1996700   0.0037554311   0.0020482724   0.0038966486 
+   1996800   0.003913544    0.0021095955   0.0040357929 
+   1996900   0.0044236762   0.002243618    0.0044208961 
+   1997000   0.0044884775   0.0024545671   0.0046637396 
+   1997100   0.0054405354   0.0025390388   0.0052168023 
+   1997200   0.004465932    0.0023606972   0.0045587731 
+   1997300   0.0045632708   0.0025142273   0.0047602122 
+   1997400   0.0052344775   0.0027464507   0.0053227951 
+   1997500   0.0047759755   0.002783892    0.0051345675 
+   1997600   0.0056364942   0.0021685357   0.0049427477 
+   1997700   0.0037913202   0.0019583496   0.00382439   
+   1997800   0.0050482422   0.0022335132   0.0047181949 
+   1997900   0.0050208922   0.0027812269   0.0052524473 
+   1998000   0.0046525474   0.0028043102   0.0050942359 
+   1998100   0.0069723101   0.0019055429   0.0053372267 
+   1998200   0.0064172699   0.0018082562   0.0049667562 
+   1998300   0.0060220135   0.0020378316   0.0050017913 
+   1998400   0.0062648643   0.0026460546   0.0057295425 
+   1998500   0.0042685253   0.0027045125   0.0048054273 
+   1998600   0.0047982195   0.0024999167   0.0048615404 
+   1998700   0.0045770619   0.0023965866   0.0046493593 
+   1998800   0.006166689    0.0022217336   0.0052569009 
+   1998900   0.0060578663   0.0023546222   0.0053362283 
+   1999000   0.004238593    0.0024786217   0.0045648042 
+   1999100   0.0054266305   0.0028549884   0.0055259081 
+   1999200   0.0033827038   0.0027990632   0.0044639877 
+   1999300   0.0047584445   0.0023526277   0.0046946746 
+   1999400   0.0056181695   0.0020335116   0.0047987044 
+   1999500   0.0033374664   0.0023030393   0.0039456986 
+   1999600   0.0053943118   0.0023096891   0.004964702  
+   1999700   0.0047621637   0.0021943385   0.0045382159 
+   1999800   0.0058336388   0.0020055057   0.0048767498 
+   1999900   0.0058349189   0.002299977    0.0051718512 
+   2000000   0.0046591833   0.0026625608   0.0049557526 
+Loop time of 12.6681 on 1 procs for 2000000 steps with 64 atoms
+
+Performance: 68203007.046 tau/day, 157877.331 timesteps/s, 10.104 Matom-step/s
+96.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0.86381    | 0.86381    | 0.86381    |   0.0 |  6.82
+Neigh   | 1.2565     | 1.2565     | 1.2565     |   0.0 |  9.92
+Comm    | 1.0357     | 1.0357     | 1.0357     |   0.0 |  8.18
+Output  | 0.071243   | 0.071243   | 0.071243   |   0.0 |  0.56
+Modify  | 7.5928     | 7.5928     | 7.5928     |   0.0 | 59.94
+Other   |            | 1.848      |            |       | 14.59
+
+Nlocal:             64 ave          64 max          64 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              4 ave           4 max           4 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 6
+Neighbor list builds = 2000000
+Dangerous builds not checked
+Total wall time: 0:00:12
diff --git a/examples/PACKAGES/phonon/2-1D-diatomic/log.6Dec23.Ana.g++.4 b/examples/PACKAGES/phonon/2-1D-diatomic/log.6Dec23.Ana.g++.4
new file mode 100644
index 0000000000..2bb0c1c972
--- /dev/null
+++ b/examples/PACKAGES/phonon/2-1D-diatomic/log.6Dec23.Ana.g++.4
@@ -0,0 +1,20125 @@
+LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3D simple cubic lattice simulation
+dimension   2
+boundary    p f p
+
+units              lj
+atom_style      bond
+atom_modify sort 0 1.
+bond_style  harmonic
+pair_style  none
+comm_modify cutoff 2.0
+
+# geometry
+read_data       data.pos
+Reading data file ...
+  orthogonal box = (0 0 -0.5) to (64 1 0.5)
+  4 by 1 by 1 MPI processor grid
+  reading atoms ...
+  64 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  64 bonds
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  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 = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+#
+neighbor 1.0 nsq
+neigh_modify  delay 0 check no
+
+#Langevin random seed
+variable r equal 571101
+
+#Langevin Temperature
+variable t equal 0.005
+
+# Langevin Damping variable
+variable d equal 0.5
+
+# Create velocities and equilibrate
+compute   MyTemp all temp/partial 1 0 0
+velocity  all create $t 28711 mom yes rot yes dist gaussian temp MyTemp
+velocity  all create 0.005 28711 mom yes rot yes dist gaussian temp MyTemp
+velocity  all set NULL 0.0 0.0 units box
+#
+fix        1 all langevin $t $t $d $r
+fix        1 all langevin 0.005 $t $d $r
+fix        1 all langevin 0.005 0.005 $d $r
+fix        1 all langevin 0.005 0.005 0.5 $r
+fix        1 all langevin 0.005 0.005 0.5 571101
+fix_modify 1 temp MyTemp
+fix        2 all setforce NULL 0. 0.
+fix        3 all nve
+fix        4 all phonon 10 50000 500000 map.in phonon sysdim 1
+fix_modify 4 temp MyTemp
+
+#                    1    2    3  4
+thermo_style  custom step temp pe etotal
+thermo_modify temp MyTemp
+thermo   100
+
+#
+run              2000000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- fix phonon command: doi:10.1016/j.cpc.2011.04.019
+
+@Article{Kong11,
+ author = {L. T. Kong},
+ title = {Phonon Dispersion Measured Directly from Molecular Dynamics Simulations},
+ journal = {Comput.\ Phys.\ Commun.},
+ year =    2011,
+ volume =  182,
+ pages =   {2201--2207}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+WARNING: Communication cutoff 2 is shorter than a bond length based estimate of 2.5. This may lead to errors. (src/comm.cpp:723)
+WARNING: Communication cutoff 2 is shorter than a bond length based estimate of 2.5. This may lead to errors. (src/comm.cpp:723)
+WARNING: Inconsistent image flags (src/domain.cpp:815)
+Per MPI rank memory allocation (min/avg/max) = 3.235 | 3.235 | 3.235 Mbytes
+   Step          Temp          PotEng         TotEng    
+         0   0.005          0              0.0024609375 
+       100   0.0031092926   0.00040379819  0.0019341531 
+       200   0.0039279141   0.00086859939  0.0028018696 
+       300   0.0064511702   0.0014805212   0.0046557066 
+       400   0.0047373042   0.0020887555   0.0044203974 
+       500   0.0051359955   0.0024683239   0.0049961967 
+       600   0.0056790179   0.0026466922   0.0054418338 
+       700   0.0054525242   0.0028225133   0.0055061775 
+       800   0.0055112651   0.0021776912   0.004890267  
+       900   0.0050003129   0.0015646928   0.0040257843 
+      1000   0.0049003177   0.001701767    0.0041136421 
+      1100   0.0047411466   0.0021193246   0.0044528577 
+      1200   0.0053835193   0.0019054194   0.0045551204 
+      1300   0.0044792417   0.0020111925   0.0042158192 
+      1400   0.0059891894   0.0019319674   0.0048797715 
+      1500   0.0047035184   0.0023987012   0.0047137141 
+      1600   0.0056797568   0.002766631    0.0055621363 
+      1700   0.0063182531   0.0024726126   0.0055823778 
+      1800   0.0040048174   0.0028326258   0.0048037469 
+      1900   0.0046114794   0.0030783445   0.005348057  
+      2000   0.0047870171   0.0029788442   0.0053349541 
+      2100   0.0065542828   0.002712365    0.005938301  
+      2200   0.0065784683   0.0028786985   0.0061165384 
+      2300   0.0061937464   0.0036292734   0.006677758  
+      2400   0.0066933832   0.0034035578   0.0066979573 
+      2500   0.0065453168   0.0024818357   0.0057033588 
+      2600   0.0052756649   0.0019078406   0.004504457  
+      2700   0.0056619034   0.0013428201   0.0041295382 
+      2800   0.0035394016   0.0014177079   0.0031597571 
+      2900   0.004269206    0.001530366    0.0036316158 
+      3000   0.0054419762   0.0020503515   0.0047288241 
+      3100   0.0049565797   0.0024108077   0.0048503743 
+      3200   0.00567568     0.0020776217   0.0048711205 
+      3300   0.0046753683   0.0022037424   0.0045049003 
+      3400   0.0054246376   0.0017626146   0.0044325534 
+      3500   0.0054421912   0.0017537041   0.0044322826 
+      3600   0.0061099993   0.0020075611   0.0050148264 
+      3700   0.0040163755   0.0023383265   0.0043151363 
+      3800   0.006683076    0.0019795058   0.0052688323 
+      3900   0.0051400304   0.0017273226   0.0042571813 
+      4000   0.004545797    0.0020524725   0.0042898569 
+      4100   0.0061776203   0.0021697773   0.0052103248 
+      4200   0.007241124    0.0017791449   0.0053431357 
+      4300   0.0053079733   0.0013440496   0.0039565677 
+      4400   0.0041356873   0.0016127731   0.0036483066 
+      4500   0.0042719034   0.0016663692   0.0037689467 
+      4600   0.0051491675   0.0016802514   0.0042146073 
+      4700   0.0050961811   0.0022752318   0.0047835085 
+      4800   0.0055374753   0.0024167371   0.0051422132 
+      4900   0.0068004041   0.0022243353   0.0055714092 
+      5000   0.0056272867   0.0024832453   0.0052529255 
+      5100   0.0052627898   0.0026340507   0.0052243301 
+      5200   0.0056680235   0.0025933592   0.0053830895 
+      5300   0.0068164135   0.0033952558   0.0067502093 
+      5400   0.0050555376   0.003557345    0.0060456174 
+      5500   0.0059976858   0.0026983783   0.0056503643 
+      5600   0.0054411749   0.0023033738   0.0049814521 
+      5700   0.0060289983   0.0022403571   0.0052077547 
+      5800   0.0043641156   0.0019509792   0.0040989423 
+      5900   0.0054432847   0.00196019     0.0046393066 
+      6000   0.0034082909   0.0020112851   0.0036888032 
+      6100   0.0043928106   0.0018741478   0.0040362343 
+      6200   0.0045230673   0.0017133115   0.0039395086 
+      6300   0.0065489561   0.0022496203   0.0054729346 
+      6400   0.0052678358   0.0024260994   0.0050188624 
+      6500   0.0045943377   0.0023203803   0.0045816559 
+      6600   0.0045040258   0.0023560041   0.0045728293 
+      6700   0.0035414453   0.0022506129   0.0039936679 
+      6800   0.0045245181   0.0021720697   0.004398981  
+      6900   0.0043446261   0.0021090094   0.00424738   
+      7000   0.0050994842   0.0022381066   0.004748009  
+      7100   0.0035382116   0.002622187    0.0043636505 
+      7200   0.0058864282   0.0026836924   0.0055809187 
+      7300   0.0052436597   0.0021487099   0.0047295736 
+      7400   0.005685301    0.0015839674   0.0043822015 
+      7500   0.0056483316   0.0016032465   0.0043832847 
+      7600   0.0035757235   0.0021629578   0.0039228842 
+      7700   0.0051999693   0.002193788    0.0047531479 
+      7800   0.006313871    0.0021671161   0.0052747245 
+      7900   0.0047730576   0.002335035    0.0046842742 
+      8000   0.0044387794   0.0025123631   0.0046970748 
+      8100   0.0069234991   0.0024867047   0.0058943644 
+      8200   0.0066840194   0.0024363507   0.0057261415 
+      8300   0.0039825115   0.0026934721   0.0046536145 
+      8400   0.0036344523   0.0029203838   0.0047092158 
+      8500   0.0056537256   0.0027069512   0.0054896442 
+      8600   0.0049288586   0.0020880106   0.0045139332 
+      8700   0.0037567885   0.0018937      0.0037427443 
+      8800   0.0051885248   0.0022767457   0.0048304727 
+      8900   0.0048656999   0.0021481017   0.0045429384 
+      9000   0.0053786685   0.0021649391   0.0048122525 
+      9100   0.0041150429   0.0021872196   0.0042125923 
+      9200   0.0045133627   0.0020803165   0.0043017372 
+      9300   0.0060373426   0.0022172154   0.00518872   
+      9400   0.0054588295   0.0027773114   0.005464079  
+      9500   0.0058802452   0.0027602448   0.005654428  
+      9600   0.0042195084   0.0032924694   0.0053692586 
+      9700   0.0060165549   0.0025534048   0.005514678  
+      9800   0.0050241517   0.001807778    0.0042806027 
+      9900   0.0061489635   0.0023496208   0.0053760638 
+     10000   0.0052326955   0.0027879909   0.0053634582 
+     10100   0.0035569213   0.0026944818   0.004445154  
+     10200   0.0066401928   0.0020453285   0.0053135484 
+     10300   0.0060613441   0.002091832    0.0050751498 
+     10400   0.0067776283   0.0026018522   0.0059377162 
+     10500   0.004803969    0.0027545887   0.0051190422 
+     10600   0.0071177837   0.0021458255   0.0056491097 
+     10700   0.0051269808   0.0023613253   0.0048847611 
+     10800   0.0047839896   0.0024783254   0.0048329453 
+     10900   0.0067420174   0.0027433441   0.0060616808 
+     11000   0.0050132918   0.0027008413   0.0051683209 
+     11100   0.0047697403   0.002321385    0.0046689915 
+     11200   0.0064471511   0.0025069987   0.0056802059 
+     11300   0.0038256685   0.0031693059   0.0050522521 
+     11400   0.0069277531   0.0030919855   0.006501739  
+     11500   0.0054211261   0.0030552674   0.0057234779 
+     11600   0.0058557273   0.0024084707   0.0052905865 
+     11700   0.0046548338   0.0026850494   0.0049761004 
+     11800   0.0048975299   0.0028348556   0.0052453586 
+     11900   0.0056311916   0.0032767124   0.0060483145 
+     12000   0.0049885908   0.0030157871   0.0054711092 
+     12100   0.0048655578   0.002553305    0.0049480717 
+     12200   0.0045185421   0.002484567    0.004708537  
+     12300   0.0040890369   0.0024332877   0.0044458606 
+     12400   0.0050885895   0.0023510207   0.0048555608 
+     12500   0.004919956    0.0026253729   0.0050469137 
+     12600   0.0050042266   0.0032084168   0.0056714346 
+     12700   0.0043770546   0.0030207212   0.0051750527 
+     12800   0.004449569    0.0032156953   0.0054057175 
+     12900   0.0052140394   0.0033329527   0.0058992377 
+     13000   0.0050918569   0.0032002078   0.0057063561 
+     13100   0.0057436034   0.0029710222   0.005797952  
+     13200   0.004775945    0.0029036859   0.0052543463 
+     13300   0.0063195631   0.0026689886   0.0057793986 
+     13400   0.0056684048   0.0025854251   0.0053753431 
+     13500   0.0042746154   0.0027119481   0.0048158603 
+     13600   0.0051941538   0.0029753599   0.0055318575 
+     13700   0.0045493047   0.0034187278   0.0056578387 
+     13800   0.0046606562   0.0037771756   0.0060710923 
+     13900   0.0055316524   0.0032705549   0.0059931651 
+     14000   0.0049580813   0.0027899606   0.0052302662 
+     14100   0.0070364257   0.0022597167   0.0057229575 
+     14200   0.0065490894   0.0023408445   0.0055642244 
+     14300   0.0073815901   0.0023889763   0.0060221027 
+     14400   0.0053736605   0.0027999105   0.005444759  
+     14500   0.0050721119   0.0027714491   0.0052678792 
+     14600   0.0046831327   0.0024454872   0.0047504666 
+     14700   0.0055929323   0.002116225    0.0048689964 
+     14800   0.00487938     0.0022487257   0.0046502955 
+     14900   0.0041725188   0.0026516791   0.0047053407 
+     15000   0.0048485447   0.0025045419   0.0048909351 
+     15100   0.0053467949   0.0026021928   0.0052338184 
+     15200   0.005600918    0.0024956603   0.0052523621 
+     15300   0.0063638104   0.0028988598   0.0060310477 
+     15400   0.0048681522   0.0031580964   0.0055541401 
+     15500   0.004181491    0.0032345472   0.0052926248 
+     15600   0.0051507408   0.0026730128   0.005208143  
+     15700   0.0049806355   0.0021046656   0.0045560722 
+     15800   0.0032597397   0.0024267351   0.0040311383 
+     15900   0.0049003502   0.002432989    0.0048448802 
+     16000   0.0050497143   0.0027552322   0.0052406384 
+     16100   0.0069256157   0.0028386702   0.0062473717 
+     16200   0.0046227818   0.0024819379   0.0047572133 
+     16300   0.0054134318   0.0023405561   0.0050049796 
+     16400   0.006374811    0.0025726433   0.0057102456 
+     16500   0.0066448674   0.0030882352   0.0063587559 
+     16600   0.0045447667   0.0031809644   0.0054178418 
+     16700   0.0034559814   0.002855938    0.0045569288 
+     16800   0.0051066369   0.0029599979   0.0054734207 
+     16900   0.0067744469   0.0028635139   0.0061978119 
+     17000   0.0046669786   0.0030451959   0.0053422245 
+     17100   0.0048511517   0.0029146776   0.0053023538 
+     17200   0.0052254364   0.0031715416   0.005743436  
+     17300   0.0051298417   0.0028949342   0.0054197782 
+     17400   0.0052361032   0.0027066784   0.0052838229 
+     17500   0.0050390546   0.0025040195   0.0049841791 
+     17600   0.0040351246   0.0028207324   0.0048067703 
+     17700   0.0056635824   0.002820155    0.0056076995 
+     17800   0.0056887209   0.00317468     0.0059745974 
+     17900   0.0049440169   0.003511139    0.0059445223 
+     18000   0.0054897198   0.0033864147   0.0060883862 
+     18100   0.005879619    0.0033533515   0.0062472265 
+     18200   0.0041932291   0.0032324656   0.0052963205 
+     18300   0.0044018703   0.0027032247   0.0048697703 
+     18400   0.0041983735   0.00288756     0.0049539469 
+     18500   0.0053416187   0.0032088075   0.0058378854 
+     18600   0.004562029    0.0034476786   0.0056930523 
+     18700   0.0057561306   0.0033556537   0.0061887493 
+     18800   0.0058986022   0.0027969897   0.005700208  
+     18900   0.004171279    0.0027614162   0.0048144676 
+     19000   0.0054946224   0.0026177619   0.0053221464 
+     19100   0.0049922844   0.0023638596   0.0048209995 
+     19200   0.004687501    0.0022800612   0.0045871906 
+     19300   0.0050481806   0.0024432668   0.0049279181 
+     19400   0.0047490937   0.0024888854   0.00482633   
+     19500   0.0054990369   0.0021439626   0.0048505198 
+     19600   0.0047928046   0.0020857284   0.0044446869 
+     19700   0.0036340477   0.0022735134   0.0040621463 
+     19800   0.0051410333   0.0021618653   0.0046922177 
+     19900   0.0065478784   0.0025517473   0.0057745312 
+     20000   0.0035167257   0.0027721702   0.0045030586 
+     20100   0.0041179286   0.0024535857   0.0044803787 
+     20200   0.0043676783   0.0021276434   0.0042773601 
+     20300   0.0050148447   0.0020943064   0.0045625503 
+     20400   0.0054429129   0.0022268018   0.0049057356 
+     20500   0.0058321233   0.0022379381   0.0051084362 
+     20600   0.0066270292   0.0020393432   0.0053010842 
+     20700   0.004295378    0.0024717644   0.0045858958 
+     20800   0.0055329877   0.002509889    0.0052331563 
+     20900   0.0045122556   0.0025360094   0.0047568852 
+     21000   0.005270327    0.0027971303   0.0053911193 
+     21100   0.0043225609   0.0034493845   0.005576895  
+     21200   0.0052944547   0.0033038906   0.005909755  
+     21300   0.0059584834   0.0024788501   0.0054115412 
+     21400   0.0044898274   0.0024249254   0.0046347623 
+     21500   0.0059771607   0.0023183759   0.0052602597 
+     21600   0.004790593    0.0017687452   0.0041266152 
+     21700   0.0050672709   0.0020666766   0.004560724  
+     21800   0.0050570228   0.0027424564   0.0052314598 
+     21900   0.0053769964   0.0028247055   0.0054711959 
+     22000   0.0062028834   0.0025287646   0.0055817463 
+     22100   0.0045987403   0.0028021561   0.0050655986 
+     22200   0.0056176826   0.002809137    0.0055740902 
+     22300   0.0048838611   0.0029758252   0.0053796006 
+     22400   0.0063379833   0.0029710695   0.0060905457 
+     22500   0.004581338    0.0032559908   0.0055108681 
+     22600   0.0052400691   0.0028046327   0.0053837292 
+     22700   0.006448842    0.0021840962   0.0053581356 
+     22800   0.00575483     0.0020443807   0.0048768361 
+     22900   0.005732221    0.0021246212   0.0049459487 
+     23000   0.005264346    0.0025494884   0.0051405337 
+     23100   0.0034644345   0.0030264045   0.0047315558 
+     23200   0.0048601736   0.0030798408   0.0054719575 
+     23300   0.0072877103   0.0025255208   0.0061124407 
+     23400   0.0076319628   0.0025273033   0.00628366   
+     23500   0.0061085785   0.0027717487   0.0057783147 
+     23600   0.0055387401   0.0029187435   0.0056448421 
+     23700   0.0042649846   0.0026187689   0.004717941  
+     23800   0.0045735494   0.0027724545   0.0050234983 
+     23900   0.0034010395   0.0031538022   0.0048277514 
+     24000   0.0045051528   0.003327378    0.0055447579 
+     24100   0.0068309338   0.0032021011   0.0065642013 
+     24200   0.0039097742   0.0033365467   0.0052608887 
+     24300   0.0065925239   0.0030325694   0.0062773273 
+     24400   0.0067880973   0.0028966348   0.0062376515 
+     24500   0.0056149109   0.0030633411   0.00582693   
+     24600   0.0043486613   0.0036810389   0.0058213956 
+     24700   0.0056721851   0.0031597698   0.0059515485 
+     24800   0.0070161406   0.0030335373   0.006486794  
+     24900   0.0057156254   0.0033636552   0.0061768146 
+     25000   0.0045449739   0.0032291656   0.0054661449 
+     25100   0.0051999223   0.0030856763   0.005645013  
+     25200   0.0055890758   0.0034022145   0.0061530878 
+     25300   0.006235958    0.0032149996   0.0062842602 
+     25400   0.0035615605   0.0031945875   0.0049475431 
+     25500   0.0042495603   0.0032143371   0.0053059176 
+     25600   0.0048304585   0.003015531    0.0053930222 
+     25700   0.0056845479   0.0029249434   0.0057228068 
+     25800   0.0075757358   0.0024320672   0.0061607497 
+     25900   0.0042768233   0.0025083058   0.0046133048 
+     26000   0.0050457092   0.0021254399   0.0046088749 
+     26100   0.005330724    0.0020636982   0.0046874139 
+     26200   0.0041813514   0.0020444241   0.004102433  
+     26300   0.0048650223   0.0017385057   0.0041330088 
+     26400   0.0037818418   0.0018839961   0.0037453714 
+     26500   0.0057264594   0.0017003156   0.0045188074 
+     26600   0.0046952689   0.0020179294   0.004328882  
+     26700   0.0046541949   0.0023098013   0.0046005379 
+     26800   0.0041627743   0.0022906129   0.0043394784 
+     26900   0.0050172995   0.0023363927   0.0048058448 
+     27000   0.0050219399   0.0026852      0.005156936  
+     27100   0.0047405592   0.0026176105   0.0049508544 
+     27200   0.0044825745   0.0024694682   0.0046757354 
+     27300   0.0047274423   0.0021207316   0.0044475196 
+     27400   0.0050886794   0.0018025682   0.0043071526 
+     27500   0.004285933    0.0017975262   0.0039070088 
+     27600   0.0047306842   0.0015745587   0.0039029424 
+     27700   0.0055355996   0.0018138195   0.0045383724 
+     27800   0.0040352679   0.001845378    0.0038314864 
+     27900   0.0052799246   0.0018621238   0.0044608367 
+     28000   0.0037930104   0.0021002345   0.0039671068 
+     28100   0.0042318968   0.0025565718   0.0046394585 
+     28200   0.0061595984   0.0021361623   0.0051678396 
+     28300   0.0038497065   0.0018018518   0.0036966292 
+     28400   0.003245253    0.0021151839   0.0037124568 
+     28500   0.0052368494   0.002063938    0.0046414498 
+     28600   0.0037896292   0.0018143999   0.003679608  
+     28700   0.0040484295   0.0016286098   0.0036211961 
+     28800   0.0057167495   0.0014573467   0.0042710594 
+     28900   0.0058690264   0.0016224728   0.0045111342 
+     29000   0.0041766642   0.0019000434   0.0039557453 
+     29100   0.0064427458   0.0020981369   0.0052691758 
+     29200   0.0047567776   0.0025555943   0.0048968208 
+     29300   0.0076126557   0.0027153701   0.0064622241 
+     29400   0.0060747608   0.0029299654   0.0059198867 
+     29500   0.0057414909   0.0029908265   0.0058167165 
+     29600   0.0050366775   0.0029775661   0.0054565559 
+     29700   0.0048702432   0.0027577685   0.0051548414 
+     29800   0.0042150351   0.0022249531   0.0042995407 
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+   1978800   0.0056087102   0.0017337129   0.00449425   
+   1978900   0.0042195899   0.0016850083   0.0037618377 
+   1979000   0.0041282468   0.001924472    0.0039563435 
+   1979100   0.0041563346   0.0021684014   0.0042140974 
+   1979200   0.0047855088   0.0019797408   0.0043351084 
+   1979300   0.004713838    0.0022519439   0.004572036  
+   1979400   0.0053922758   0.0024204081   0.0050744189 
+   1979500   0.0044929275   0.0023548922   0.004566255  
+   1979600   0.0052116931   0.002142128    0.0047072581 
+   1979700   0.0044301591   0.002051807    0.0042322759 
+   1979800   0.0049303952   0.0020448889   0.0044715678 
+   1979900   0.0043640762   0.0023095794   0.0044575232 
+   1980000   0.0066283108   0.0027330313   0.005995403  
+   1980100   0.0059506906   0.0028329204   0.0057617759 
+   1980200   0.0059808309   0.0020017151   0.0049454053 
+   1980300   0.0040694112   0.0015880621   0.0035909755 
+   1980400   0.0062363532   0.0014758557   0.0045453108 
+   1980500   0.0053348598   0.0016729627   0.004298714  
+   1980600   0.0060339265   0.002075905    0.0050457282 
+   1980700   0.0058317331   0.0024649366   0.0053352428 
+   1980800   0.0053585871   0.0025072608   0.0051446904 
+   1980900   0.0047268588   0.0027389226   0.0050654234 
+   1981000   0.0046919327   0.0025076764   0.004816987  
+   1981100   0.0054195362   0.002119352    0.00478678   
+   1981200   0.0049859359   0.002384692    0.0048387073 
+   1981300   0.0046362027   0.0021999107   0.0044817917 
+   1981400   0.004668489    0.0025675308   0.0048653027 
+   1981500   0.0051245574   0.0023607949   0.004883038  
+   1981600   0.0045853814   0.0029000395   0.0051569069 
+   1981700   0.0040460053   0.0029528043   0.0049441976 
+   1981800   0.0074680387   0.0022237666   0.0058994419 
+   1981900   0.0053653048   0.0020252809   0.0046660168 
+   1982000   0.0055223326   0.0019722649   0.004690288  
+   1982100   0.0049637703   0.0020603435   0.0045034492 
+   1982200   0.0056249922   0.0023490878   0.0051176387 
+   1982300   0.004992881    0.0018096202   0.0042670538 
+   1982400   0.0052150644   0.001666925    0.0042337145 
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+   1982600   0.0041870273   0.0016989236   0.0037597261 
+   1982700   0.004182574    0.0020278464   0.004086457  
+   1982800   0.0054656535   0.0018606793   0.0045508056 
+   1982900   0.0070960884   0.0017181386   0.0052107446 
+   1983000   0.0060347209   0.0021900075   0.0051602217 
+   1983100   0.0035152978   0.0024311352   0.0041613209 
+   1983200   0.0046516392   0.002079688    0.0043691666 
+   1983300   0.0051688307   0.0020050591   0.004549093  
+   1983400   0.0048165233   0.0022223044   0.0045929369 
+   1983500   0.006040761    0.0028677546   0.0058409416 
+   1983600   0.0046465971   0.0031376505   0.0054246475 
+   1983700   0.0070986138   0.0034349895   0.0069288385 
+   1983800   0.0056043517   0.0030140473   0.0057724392 
+   1983900   0.0056223852   0.0027937842   0.005561052  
+   1984000   0.0050532751   0.0024712755   0.0049584344 
+   1984100   0.0056924885   0.0024401928   0.0052419645 
+   1984200   0.0056846356   0.0021283476   0.0049262542 
+   1984300   0.0039684604   0.0022801088   0.0042333354 
+   1984400   0.0057022348   0.0023077644   0.0051143331 
+   1984500   0.0050569045   0.0029058378   0.005394783  
+   1984600   0.0042357858   0.0029254972   0.005010298  
+   1984700   0.0061819768   0.002168067    0.0052107587 
+   1984800   0.0045070634   0.0017174146   0.0039357348 
+   1984900   0.0064325048   0.0016413865   0.0048073849 
+   1985000   0.00469054     0.0022749654   0.0045835906 
+   1985100   0.005221984    0.0023528129   0.0049230081 
+   1985200   0.0034586036   0.0022755683   0.0039778498 
+   1985300   0.0055984832   0.0021331389   0.0048886424 
+   1985400   0.0048608198   0.0026110527   0.0050034875 
+   1985500   0.0035728121   0.003113909    0.0048724025 
+   1985600   0.0057716041   0.0024205499   0.0052612613 
+   1985700   0.0056227728   0.0023218579   0.0050893164 
+   1985800   0.0048254807   0.0024124083   0.0047874496 
+   1985900   0.0043041213   0.002521663    0.0046400977 
+   1986000   0.0060402316   0.0023918867   0.0053648131 
+   1986100   0.0045195804   0.0025196187   0.0047440997 
+   1986200   0.0056304062   0.0028655702   0.0056367858 
+   1986300   0.004940732    0.0029267485   0.0053585151 
+   1986400   0.0051048822   0.0025004927   0.0050130519 
+   1986500   0.0051543479   0.0022587456   0.0047956512 
+   1986600   0.0052495893   0.0020899933   0.0046737756 
+   1986700   0.0057607706   0.0023671158   0.0052024951 
+   1986800   0.0058301603   0.0021323223   0.0050018543 
+   1986900   0.0055676168   0.0015264375   0.0042667489 
+   1987000   0.0042138366   0.0014262963   0.003500294  
+   1987100   0.0062862323   0.0016101627   0.0047041676 
+   1987200   0.0058300172   0.0014433623   0.0043128239 
+   1987300   0.0042680877   0.0016998945   0.0038005939 
+   1987400   0.0056182989   0.0018484745   0.004613731  
+   1987500   0.0065123996   0.001742609    0.0049479307 
+   1987600   0.0056369884   0.0017309688   0.004505424  
+   1987700   0.0048519312   0.002041564    0.0044296239 
+   1987800   0.0046661666   0.0027280469   0.0050246757 
+   1987900   0.0057507062   0.0029982409   0.0058286666 
+   1988000   0.0046941817   0.0028044002   0.0051148177 
+   1988100   0.0056456028   0.0021826056   0.0049613007 
+   1988200   0.0054698025   0.0019572188   0.0046493872 
+   1988300   0.0050247915   0.0023554816   0.0048286212 
+   1988400   0.0042434649   0.0020184918   0.0041070722 
+   1988500   0.0051100694   0.0018169564   0.0043320687 
+   1988600   0.0064519371   0.0022968105   0.0054723733 
+   1988700   0.004244774    0.0028191818   0.0049084065 
+   1988800   0.0055475823   0.0023268452   0.0050572959 
+   1988900   0.0047735124   0.0021846311   0.0045340942 
+   1989000   0.0067925537   0.0021052906   0.0054485006 
+   1989100   0.0053264826   0.0027883386   0.0054099668 
+   1989200   0.0044899899   0.0026529638   0.0048628807 
+   1989300   0.0044819859   0.0020405624   0.0042465398 
+   1989400   0.0055102469   0.0020744229   0.0047864975 
+   1989500   0.0032349766   0.0022298778   0.0038220928 
+   1989600   0.0042232508   0.0024966295   0.0045752607 
+   1989700   0.0058795448   0.0022546869   0.0051485253 
+   1989800   0.0077871398   0.0024580206   0.0062907534 
+   1989900   0.0066070218   0.0026114385   0.005863332  
+   1990000   0.0055028717   0.0021736585   0.0048821031 
+   1990100   0.0058517627   0.0019654744   0.0048456389 
+   1990200   0.005259527    0.0023259082   0.0049145816 
+   1990300   0.0039825638   0.0032344198   0.0051945879 
+   1990400   0.0046223289   0.003680173    0.0059552254 
+   1990500   0.0041608433   0.003327208    0.0053751231 
+   1990600   0.0051822972   0.0020900233   0.0046406852 
+   1990700   0.0045353647   0.0020709256   0.0043031754 
+   1990800   0.004117584    0.0026043084   0.0046309317 
+   1990900   0.0031785486   0.0023566873   0.0039211291 
+   1991000   0.0046371325   0.0022251759   0.0045075145 
+   1991100   0.0031842429   0.0021117931   0.0036790376 
+   1991200   0.0064351612   0.0018734894   0.0050407954 
+   1991300   0.0044154695   0.0017651334   0.0039383723 
+   1991400   0.0051370601   0.001617819    0.0041462158 
+   1991500   0.0068023705   0.0021464791   0.0054945208 
+   1991600   0.004941278    0.0024908807   0.004922916  
+   1991700   0.0071691365   0.0023977738   0.0059263332 
+   1991800   0.004928178    0.0024002531   0.0048258407 
+   1991900   0.0044836427   0.0024387138   0.0046455067 
+   1992000   0.0043522849   0.002431429    0.0045735693 
+   1992100   0.0055260491   0.0022524073   0.0049722596 
+   1992200   0.0064724232   0.0022818623   0.0054675081 
+   1992300   0.0057010022   0.0026553879   0.00546135   
+   1992400   0.005649787    0.0021582975   0.0049390521 
+   1992500   0.0059608769   0.001989569    0.0049234381 
+   1992600   0.0044612397   0.0018231766   0.004018943  
+   1992700   0.0054501286   0.0021690321   0.0048515173 
+   1992800   0.0051572844   0.0027260947   0.0052644457 
+   1992900   0.0041187454   0.0028101566   0.0048373517 
+   1993000   0.0039292726   0.0028538619   0.0047878007 
+   1993100   0.004333378    0.0026337387   0.0047665731 
+   1993200   0.0055955453   0.0024484898   0.0052025472 
+   1993300   0.0046788239   0.0021023181   0.0044051767 
+   1993400   0.0054766711   0.0021039039   0.004799453  
+   1993500   0.0044777734   0.0023353662   0.0045392704 
+   1993600   0.0046387967   0.0020376463   0.0043208041 
+   1993700   0.0067209752   0.0017739096   0.0050818896 
+   1993800   0.0036846547   0.0021362854   0.0039498264 
+   1993900   0.0035441194   0.0021016423   0.0038460136 
+   1994000   0.0046487757   0.002166301    0.0044543703 
+   1994100   0.0061404977   0.001974164    0.0049964402 
+   1994200   0.0052462447   0.0025239715   0.0051061076 
+   1994300   0.0061448229   0.0033154981   0.0063399032 
+   1994400   0.0060807602   0.0030597861   0.0060526603 
+   1994500   0.0055340069   0.0024630001   0.0051867691 
+   1994600   0.0048207495   0.0024412778   0.0048139905 
+   1994700   0.0056573062   0.0021671285   0.0049515839 
+   1994800   0.0040610277   0.0024453574   0.0044441445 
+   1994900   0.0055377006   0.0025202564   0.0052458435 
+   1995000   0.0056677693   0.0025586879   0.0053482931 
+   1995100   0.0050007413   0.002912869    0.0053741714 
+   1995200   0.0036082484   0.0026871674   0.0044631022 
+   1995300   0.0031404131   0.0025518402   0.0040975123 
+   1995400   0.0045197622   0.0024076203   0.0046321908 
+   1995500   0.0053878155   0.0022927619   0.0049445773 
+   1995600   0.0055513181   0.0023714437   0.005103733  
+   1995700   0.004986409    0.0021815935   0.0046358417 
+   1995800   0.0059840528   0.0022040675   0.0051493435 
+   1995900   0.0048047694   0.0028504619   0.0052153093 
+   1996000   0.0041188062   0.0032162296   0.0052434545 
+   1996100   0.0057045074   0.0030025305   0.0058102177 
+   1996200   0.0053857785   0.0030991164   0.0057499293 
+   1996300   0.004934022    0.0032275728   0.0056560368 
+   1996400   0.0052477409   0.0029614228   0.0055442952 
+   1996500   0.0057506584   0.0026090882   0.0054394904 
+   1996600   0.0054215917   0.0028450729   0.0055135126 
+   1996700   0.0040779023   0.0029812633   0.0049883559 
+   1996800   0.004955063    0.0029577484   0.0053965685 
+   1996900   0.0045757937   0.0030085418   0.0052606903 
+   1997000   0.0042222687   0.0030588955   0.0051370433 
+   1997100   0.0046832438   0.002815517    0.005120551  
+   1997200   0.0051500003   0.0021958113   0.004730577  
+   1997300   0.0045633612   0.0017893532   0.0040353825 
+   1997400   0.0036703158   0.0018360092   0.0036424928 
+   1997500   0.0044518319   0.002115422    0.0043065581 
+   1997600   0.0047498709   0.0023608622   0.0046986893 
+   1997700   0.0059294019   0.0022669779   0.0051853554 
+   1997800   0.0039899174   0.0024775314   0.0044413189 
+   1997900   0.0055844392   0.0021641055   0.0049126966 
+   1998000   0.0051106512   0.0018176641   0.0043330627 
+   1998100   0.0056143278   0.0022659689   0.0050292709 
+   1998200   0.0043151851   0.0025546655   0.0046785456 
+   1998300   0.0052712957   0.0024152156   0.0050096815 
+   1998400   0.0042348839   0.0024296798   0.0045140367 
+   1998500   0.0030287342   0.002623803    0.0041145081 
+   1998600   0.0055051309   0.0021173655   0.0048269221 
+   1998700   0.0057217041   0.0017686861   0.0045848373 
+   1998800   0.0048875419   0.0018746291   0.0042802161 
+   1998900   0.007364676    0.0019868413   0.0056116428 
+   1999000   0.0053002642   0.0021333448   0.0047420686 
+   1999100   0.0044239819   0.0026956169   0.0048730454 
+   1999200   0.0037866761   0.0031115123   0.0049752669 
+   1999300   0.0045921308   0.0027207583   0.0049809477 
+   1999400   0.0052107996   0.0020772636   0.004641954  
+   1999500   0.0049143451   0.001868372    0.0042871512 
+   1999600   0.0059949807   0.0022728405   0.0052234951 
+   1999700   0.0050216233   0.002669087    0.0051406673 
+   1999800   0.0049219953   0.0025093587   0.0049319033 
+   1999900   0.0045165212   0.0022190108   0.004441986  
+   2000000   0.0049904073   0.001955233    0.0044114491 
+Loop time of 22.6651 on 4 procs for 2000000 steps with 64 atoms
+
+Performance: 38120276.772 tau/day, 88241.381 timesteps/s, 5.647 Matom-step/s
+96.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0.37899    | 0.39755    | 0.41982    |   2.3 |  1.75
+Neigh   | 2.9184     | 3.0178     | 3.1717     |   5.4 | 13.31
+Comm    | 10.429     | 10.694     | 11.003     |   6.2 | 47.18
+Output  | 0.12974    | 0.14293    | 0.17878    |   5.5 |  0.63
+Modify  | 6.4203     | 6.5794     | 6.7365     |   4.5 | 29.03
+Other   |            | 1.833      |            |       |  8.09
+
+Nlocal:             16 ave          16 max          16 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:              4 ave           4 max           4 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 6
+Neighbor list builds = 2000000
+Dangerous builds not checked
+Total wall time: 0:00:22
diff --git a/examples/PACKAGES/phonon/2-1D-diatomic/log.lammps b/examples/PACKAGES/phonon/2-1D-diatomic/log.lammps
deleted file mode 100644
index b5867bb658..0000000000
--- a/examples/PACKAGES/phonon/2-1D-diatomic/log.lammps
+++ /dev/null
@@ -1,20088 +0,0 @@
-LAMMPS (23 Sep 2013)
-# 3D simple cubic lattice simulation
-dimension   2
-boundary    p f p
-
-units		   lj
-atom_style	bond
-atom_modify sort 0 1.
-bond_style  harmonic
-pair_style  none
-communicate single cutoff 2.0
-
-# geometry
-read_data	data.pos
-  2 = max bonds/atom
-  orthogonal box = (0 0 0) to (64 1 1)
-  1 by 1 by 1 MPI processor grid
-  64 atoms
-  64 bonds
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-
-#
-neighbor 1.0 nsq
-neigh_modify  delay 0 check no
-
-#Langevin random seed
-variable r equal 571101
-
-#Langevin Temperature
-variable t equal 0.005
-
-# Langevin Damping variable
-variable d equal 0.5
-
-# Create velocities and equilibrate
-compute   MyTemp all temp/partial 1 0 0
-velocity  all create $t 28711 mom yes rot yes dist gaussian temp MyTemp
-velocity  all create 0.0050000000000000001041 28711 mom yes rot yes dist gaussian temp MyTemp
-velocity  all set NULL 0.0 0.0 units box
-#
-fix        1 all langevin $t $t $d $r
-fix        1 all langevin 0.0050000000000000001041 $t $d $r
-fix        1 all langevin 0.0050000000000000001041 0.0050000000000000001041 $d $r
-fix        1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 $r
-fix        1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 571101
-fix_modify 1 temp MyTemp
-fix        2 all setforce NULL 0. 0.
-fix        3 all nve
-fix        4 all phonon 10 50000 500000 map.in phonon sysdim 1
-fix_modify 4 temp MyTemp
-
-#                    1    2    3  4
-thermo_style  custom step temp pe etotal
-thermo_modify temp MyTemp
-thermo   100
-
-#
-run 		 2000000
-Memory usage per processor = 2.01061 Mbytes
-Step Temp PotEng TotEng 
-       0        0.005            0  0.002421875 
-     100 0.0044233185 0.00069227571 0.0028348206 
-     200 0.0051557212 0.0012425996  0.003739902 
-     300  0.004357315 0.0012750554 0.0033856298 
-     400 0.0048269093 0.0014376622 0.0037756964 
-     500 0.0047025425 0.0016352541 0.0039130482 
-     600 0.0054651713 0.0016709504 0.0043181428 
-     700 0.0053552729 0.0018353947 0.0044293551 
-     800  0.005954909 0.0019755263 0.0048599354 
-     900 0.0042057592 0.0023020508 0.0043392155 
-    1000 0.0057669621 0.0025897902 0.0053831625 
-    1100 0.0040680049 0.0026989519 0.0046693918 
-    1200 0.0046829459 0.0024368094 0.0047051113 
-    1300 0.0044905385 0.0024665322 0.0046416368 
-    1400 0.0074275036 0.0018704053 0.0054681024 
-    1500 0.0052733986 0.0017110596 0.0042653621 
-    1600 0.0045302499 0.0017525366 0.0039468764 
-    1700 0.0055159362  0.002127395 0.0047991766 
-    1800 0.0051833134 0.0024402092 0.0049508766 
-    1900 0.0052803653 0.0024879535 0.0050456305 
-    2000 0.0056694273 0.0023283837 0.0050745125 
-    2100 0.0057566849 0.0021451166 0.0049335108 
-    2200   0.00386807 0.0021520647 0.0040256611 
-    2300 0.0058041566 0.0023206647 0.0051320531 
-    2400 0.0049628786 0.0021353417  0.004539236 
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-    3900 0.0062560876   0.00261489 0.0056451824 
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-    4800 0.0049222174 0.0026333499 0.0050175489 
-    4900 0.0053288359 0.0023349026 0.0049160575 
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-    5400 0.0059624731 0.0021443126 0.0050323855 
-    5500 0.0059591574 0.0023506099 0.0052370768 
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-    8900 0.0050809819 0.0033860223 0.0058471229 
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-    9500 0.0051760716 0.0035739909 0.0060811506 
-    9600 0.0057728292 0.0032402839  0.006036498 
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-    9800  0.004703682 0.0029933541 0.0052717001 
-    9900 0.0041593147 0.0030192883 0.0050339564 
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-   16000 0.0041029463 0.0027442708 0.0047316355 
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-   16900 0.0039175995 0.0029583529 0.0048559402 
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-   17800 0.0038746517 0.0018465872 0.0037233716 
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-   19000 0.0044329832 0.0029897042 0.0051369304 
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-   36000 0.0046724525 0.0024962743 0.0047594935 
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- 1215900 0.0045125028 0.0029748491 0.0051605926 
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- 1216800 0.0058445856 0.0024278842 0.0052588553 
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- 1217100 0.0066969277  0.002479284 0.0057231083 
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- 1218100 0.0043888942 0.0024267048 0.0045525755 
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- 1219800  0.005878186 0.0021035456 0.0049507919 
- 1219900 0.0033208851 0.0023120882  0.003920642 
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- 1220900 0.0045875933 0.0018779955  0.004100111 
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- 1223000 0.0038283265 0.0028607942 0.0047151399 
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- 1229800 0.0079386309 0.0023407876 0.0061860619 
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- 1232300 0.0032609935 0.0032636099 0.0048431536 
- 1232400 0.0050854235 0.0035896428 0.0060528948 
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- 1233100 0.0039761765   0.00234896 0.0042749205 
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- 1234800 0.0054484369 0.0029337718 0.0055728584 
- 1234900 0.0055347788 0.0027910671 0.0054719756 
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- 1266600 0.0046905431 0.0019839779 0.0042559598 
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- 1267000 0.0050073062 0.0023810284 0.0048064423 
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- 1267900 0.0068439839 0.0025061132 0.0058211679 
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- 1268600 0.0040136207 0.0022929217 0.0042370192 
- 1268700 0.0053206468 0.0021682533 0.0047454416 
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- 1687200 0.0035444945 0.0022161458 0.0039330103 
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- 1688900 0.0037334174 0.0023294953 0.0041378693 
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- 1689300 0.0055499858  0.001948421 0.0046366954 
- 1689400 0.0057087112 0.0021982751 0.0049634321 
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- 1689700 0.0036320579 0.0022269457 0.0039862238 
- 1689800 0.0046776729 0.0022405421   0.00450629 
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- 1691000 0.0032120693  0.002566905  0.004122751 
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- 1692300 0.0040183046 0.0025329019 0.0044792682 
- 1692400 0.0047323347 0.0022182295 0.0045104542 
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- 1692600 0.0059300718 0.0026042565  0.005476635 
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- 1692900 0.0047824079 0.0025734316 0.0048899105 
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- 1693300 0.0040751847 0.0028315151 0.0048054327 
- 1693400 0.0042181326 0.0031967489 0.0052399069 
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- 1693700 0.0044518454 0.0030264195 0.0051827821 
- 1693800 0.0050995986 0.0030470358 0.0055171539 
- 1693900 0.0059517126  0.002815903 0.0056987638 
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- 1694100 0.0056586053 0.0030277697 0.0057686567 
- 1694200 0.0046637682 0.0036658178 0.0059248305 
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- 1694500 0.0039483615 0.0042482192 0.0061607068 
- 1694600  0.005325955 0.0036265039 0.0062062634 
- 1694700 0.0053361284 0.0030393016 0.0056239888 
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- 1696800 0.0055267193 0.0029705954    0.0056476 
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- 1698900 0.0051743684 0.0020752502 0.0045815849 
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- 1699100 0.0044468885 0.0019941704  0.004148132 
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- 1702900 0.0036115065 0.0025169635 0.0042662869 
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- 1706400 0.0073983094 0.0024810372 0.0060645933 
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- 1709000 0.0046670792 0.0028266557 0.0050872722 
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- 1709800 0.0044838564 0.0024041282 0.0045759961 
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- 1710000 0.0057864459  0.002955427 0.0057582367 
- 1710100 0.0046115986 0.0025655947 0.0047993378 
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- 1729800 0.0035445482 0.0019767045 0.0036935951 
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- 1733000 0.0049320508 0.0021982371 0.0045871991 
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- 1743900 0.0056188514 0.0016479642 0.0043695954 
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- 1756200 0.0038975911 0.0024121689 0.0043000646 
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- 1759000 0.0045318562 0.0035705356 0.0057656534 
- 1759100 0.0066427579 0.0026687611  0.005886347 
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- 1759400 0.0053582685 0.0018310809 0.0044264922 
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- 1759700 0.0057611963 0.0023140151 0.0051045945 
- 1759800  0.004881094 0.0025651592 0.0049294391 
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- 1760700 0.0063428919  0.002456977 0.0055293153 
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- 1760900 0.0059130121 0.0025581804 0.0054222956 
- 1761000  0.005953423 0.0023195454 0.0052032347 
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- 1762000 0.0042068104 0.0026896011 0.0047272749 
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- 1763100 0.0062838262 0.0031093313 0.0061530596 
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- 1763300 0.0067916954 0.0024058355  0.005695563 
- 1763400 0.0062490954 0.0029665559 0.0059934615 
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- 1764800 0.0037381658 0.0034373136 0.0052479876 
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- 1766200 0.0062365667 0.0022703678 0.0052912048 
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- 1766600 0.0055520846 0.0020590575 0.0047483485 
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- 1768700 0.0069594593 0.0022641161 0.0056351042 
- 1768800 0.0043195655 0.0029146745  0.005006964 
- 1768900 0.0058878925 0.0030157024 0.0058676503 
- 1769000 0.0044247149 0.0030849147  0.005228136 
- 1769100 0.0039641138 0.0026169827 0.0045371004 
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- 1769800 0.0046494603 0.0028075074 0.0050595898 
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- 1770400 0.0046648697 0.0024594497  0.004718996 
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- 1771000 0.0043297584 0.0031702816 0.0052675083 
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- 1771700 0.0049313557 0.0028024238 0.0051910492 
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- 1772000 0.0041414825 0.0026546109 0.0046606415 
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- 1772400  0.005026508 0.0023134491 0.0047481639 
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- 1772700   0.00475751 0.0019032465 0.0042076654 
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- 1773000 0.0043033664 0.0027488046 0.0048332477 
- 1773100 0.0041261941 0.0026719993 0.0046706246 
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- 1773300 0.0063053071  0.002264626 0.0053187591 
- 1773400 0.0055145155 0.0026401213 0.0053112147 
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- 1773600 0.0046224858 0.0026674483 0.0049064649 
- 1773700 0.0049406786 0.0023764833 0.0047696245 
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- 1774000 0.0045318521 0.0021342937 0.0043294095 
- 1774100  0.005184319 0.0020863042 0.0045974587 
- 1774200 0.0054152597 0.0019718726  0.004594889 
- 1774300 0.0047100161 0.0015172904 0.0037987044 
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- 1774500  0.005457699 0.0020586972 0.0047022702 
- 1774600 0.0056429213 0.0019895532 0.0047228433 
- 1774700 0.0055562919  0.002199473 0.0048908019 
- 1774800 0.0042853062 0.0027801308  0.004855826 
- 1774900 0.0056753382 0.0028298412 0.0055788332 
- 1775000 0.0041491834 0.0028824228 0.0048921835 
- 1775100 0.0044263042 0.0028346588 0.0049786499 
- 1775200 0.0062162459 0.0030111743 0.0060221684 
- 1775300 0.0032758586 0.0029474304 0.0045341744 
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- 1775600  0.005044522   0.00276241 0.0052058503 
- 1775700 0.0061917699 0.0025752404  0.005574379 
- 1775800  0.005436902 0.0025629638 0.0051964632 
- 1775900 0.0052107725 0.0022943512 0.0048183191 
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- 1776100 0.0042517568 0.0022336587 0.0042931034 
- 1776200 0.0051796352  0.002334791 0.0048436767 
- 1776300 0.0054689438 0.0026472787 0.0052962984 
- 1776400 0.0057646577 0.0027818278 0.0055740839 
- 1776500 0.0051487719 0.0028773371 0.0053712735 
- 1776600 0.0046966797 0.0029984632 0.0052734174 
- 1776700 0.0056431189 0.0028159659 0.0055493516 
- 1776800 0.0060841333 0.0024928572 0.0054398592 
- 1776900 0.0050387419 0.0025653569 0.0050059975 
- 1777000  0.004133348 0.0027496261 0.0047517165 
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- 1777400   0.00423367 0.0022725353 0.0043232192 
- 1777500 0.0040303219 0.0024733917 0.0044255788 
- 1777600 0.0064496214 0.0020519986  0.005176034 
- 1777700 0.0063403776  0.002386448 0.0054575684 
- 1777800 0.0046827579 0.0027630417 0.0050312525 
- 1777900 0.0057966006 0.0032707838 0.0060785122 
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- 1778300 0.0039882398 0.0028642641 0.0047960677 
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- 1778500  0.004366462 0.0030673179 0.0051823229 
- 1778600 0.0048759057 0.0031130594 0.0054748263 
- 1778700 0.0049014396 0.0028731663 0.0052473012 
- 1778800 0.0043710454  0.002503632 0.0046208571 
- 1778900  0.003460751 0.0022942317 0.0039705329 
- 1779000 0.0055795145 0.0023141332 0.0050167105 
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- 1779200 0.0035496744 0.0035989623 0.0053183358 
- 1779300 0.0050331106 0.0029468239 0.0053847369 
- 1779400 0.0060757557 0.0027211616 0.0056641057 
- 1779500  0.003939529 0.0025313243 0.0044395336 
- 1779600 0.0038423086 0.0026495168  0.004510635 
- 1779700 0.0036231179 0.0031040485 0.0048589962 
- 1779800 0.0049035489 0.0026063593 0.0049815158 
- 1779900 0.0061880428 0.0025777767 0.0055751099 
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- 1780100 0.0046986336 0.0024090907 0.0046849914 
- 1780200 0.0059312602 0.0021832444 0.0050561986 
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- 1780500 0.0043100974 0.0031741434 0.0052618468 
- 1780600 0.0049256165 0.0028696758 0.0052555213 
- 1780700  0.003832982 0.0026399361 0.0044965368 
- 1780800   0.00424178  0.001960199 0.0040148111 
- 1780900 0.0042329525 0.0017731268 0.0038234632 
- 1781000 0.0049563082 0.0016448013 0.0040455131 
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- 1781300 0.0055204468 0.0023036097 0.0049775761 
- 1781400 0.0044765622 0.0023102496 0.0044785844 
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- 1781700 0.0054377908 0.0021855871  0.004819517 
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- 1782000 0.0055189486 0.0021251609 0.0047984017 
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- 1782300 0.0041213512 0.0022686139 0.0042648934 
- 1782400 0.0046468882 0.0023143261 0.0045651626 
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- 1782600 0.0047118189 0.0029231546 0.0052054418 
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- 1782900 0.0047643333 0.0021902903 0.0044980143 
- 1783000 0.0046813344 0.0025810341 0.0048485554 
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- 1783300 0.0047294566 0.0029387726 0.0052296031 
- 1783400  0.005758282  0.002930117 0.0057192848 
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- 1783600 0.0060478537 0.0022164177 0.0051458469 
- 1783700  0.004897352 0.0024817799 0.0048539347 
- 1783800 0.0077257718 0.0022558932 0.0059980639 
- 1783900  0.003764718 0.0028503903 0.0046739256 
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- 1784200 0.0060074916 0.0022506871 0.0051605658 
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- 1784400 0.0043556222 0.0026260286 0.0047357831 
- 1784500 0.0038872069 0.0028092062  0.004692072 
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- 1784700 0.0041224644 0.0023186341 0.0043154528 
- 1784800 0.0044579727 0.0018129874 0.0039723179 
- 1784900 0.0047601441   0.00175495 0.0040606448 
- 1785000 0.0061806885 0.0019738247 0.0049675958 
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- 1785600 0.0047940669 0.0029443423 0.0052664685 
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- 1785900 0.0045882243 0.0022922611 0.0045146822 
- 1786000 0.0041882639 0.0022508424 0.0042795327 
- 1786100 0.0051208267 0.0021488358 0.0046292362 
- 1786200 0.0049689966 0.0024726164 0.0048794741 
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- 1786400 0.0051492795 0.0028623713 0.0053565535 
- 1786500 0.0052014597 0.0028093578 0.0053288149 
- 1786600 0.0064163237  0.002523197 0.0056311038 
- 1786700 0.0057180942 0.0024697832 0.0052394851 
- 1786800 0.0059587612  0.001859181  0.004745456 
- 1786900 0.0038307801 0.0022991978 0.0041547319 
- 1787000 0.0042223646 0.0026501701  0.004695378 
- 1787100 0.0047652583 0.0024061676 0.0047143396 
- 1787200  0.004490013 0.0024693523 0.0046442024 
- 1787300 0.0030072218  0.002228887 0.0036855101 
- 1787400 0.0058132548  0.002086941 0.0049027363 
- 1787500 0.0053278908 0.0020375771 0.0046182742 
- 1787600 0.0034276011 0.0023766845 0.0040369287 
- 1787700   0.00548168 0.0023280707 0.0049832594 
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- 1787900 0.0058947559 0.0021315029 0.0049867753 
- 1788000 0.0049623967 0.0023042716 0.0047079325 
- 1788100 0.0061383917 0.0024436836 0.0054169671 
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- 1788300 0.0053952805 0.0021909001 0.0048042391 
- 1788400 0.0046878244 0.0022054646 0.0044761296 
- 1788500 0.0056511033 0.0017865957 0.0045238488 
- 1788600 0.0035947502 0.0019443928 0.0036855999 
- 1788700  0.003692867 0.0017978838 0.0035866163 
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- 1788900 0.0044978011 0.0027176314 0.0048962538 
- 1789000  0.004638136 0.0023610502 0.0046076473 
- 1789100 0.0055001454 0.0016410761  0.004305209 
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- 1789300 0.0050943344 0.0022570514 0.0047246196 
- 1789400 0.0036028505 0.0025107962 0.0042559269 
- 1789500 0.0055139574  0.002205841 0.0048766641 
- 1789600 0.0050173714 0.0019795308   0.00440982 
- 1789700 0.0055815588 0.0018279272 0.0045314948 
- 1789800  0.005722574 0.0018387372 0.0046106089 
- 1789900 0.0055356092  0.001918861 0.0046001717 
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- 1790200 0.0051279994 0.0019104786 0.0043943533 
- 1790300 0.0055987436 0.0024045502 0.0051164417 
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- 1790500 0.0055718086 0.0024186698 0.0051175146 
- 1790600 0.0039066104 0.0023187968 0.0042110613 
- 1790700 0.0035806075 0.0022849663 0.0040193231 
- 1790800 0.0049697523 0.0024260437 0.0048332675 
- 1790900 0.0046572771 0.0023135415   0.00456941 
- 1791000 0.0049332138 0.0021225359 0.0045120614 
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- 1791300 0.0067310586 0.0024416075  0.005701964 
- 1791400 0.0036623412 0.0026620747 0.0044360212 
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- 1791700 0.0065038337 0.0021882377 0.0053385321 
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- 1791900 0.0057200335 0.0026831906 0.0054538319 
- 1792000  0.005778894 0.0018498849 0.0046490367 
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- 1792300 0.0053877667 0.0026289588 0.0052386583 
- 1792400 0.0050222709 0.0020299176   0.00446258 
- 1792500 0.0053590239 0.0016919053 0.0042876825 
- 1792600 0.0052194391 0.0019345666 0.0044627325 
- 1792700 0.0041998174 0.0023882385 0.0044225251 
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- 1792900 0.0053985073 0.0028033439 0.0054182458 
- 1793000 0.0053487627 0.0028096409 0.0054004478 
- 1793100 0.0052068347  0.002445513 0.0049675736 
- 1793200 0.0041441379 0.0026710147 0.0046783315 
- 1793300 0.0063818052 0.0031101245 0.0062013113 
- 1793400 0.0060390113 0.0030451801 0.0059703262 
- 1793500  0.005001862 0.0029468156 0.0053695925 
- 1793600 0.0059210152 0.0024391155 0.0053071072 
- 1793700 0.0059239863 0.0026495866 0.0055190175 
- 1793800  0.005193522 0.0023681363 0.0048837486 
- 1793900 0.0040129479 0.0024943643 0.0044381359 
- 1794000 0.0040558135 0.0028223492 0.0047868839 
- 1794100 0.0060945918 0.0026186269 0.0055706948 
- 1794200 0.0057466856 0.0028270921 0.0056106429 
- 1794300  0.004694005 0.0028630626 0.0051367213 
- 1794400 0.0053723237 0.0022770286 0.0048792479 
- 1794500 0.0057815612 0.0017861981 0.0045866418 
- 1794600 0.0039796965 0.0019003023 0.0038279678 
- 1794700   0.00463401  0.001969831 0.0042144297 
- 1794800 0.0044872713 0.0021746743 0.0043481963 
- 1794900 0.0059194298 0.0020149964 0.0048822202 
- 1795000 0.0060338334 0.0018067001 0.0047293381 
- 1795100   0.00672707 0.0021804784 0.0054389029 
- 1795200 0.0055785731 0.0030134827  0.005715604 
- 1795300 0.0061124045 0.0027925295 0.0057532254 
- 1795400  0.005914618 0.0024514828 0.0053163759 
- 1795500 0.0059897145  0.002399806 0.0053010739 
- 1795600 0.0057173274 0.0023844654 0.0051537958 
- 1795700 0.0056963219  0.002450215 0.0052093709 
- 1795800 0.0048741436 0.0023676529 0.0047285662 
- 1795900 0.0043457701 0.0024859965 0.0045909789 
- 1796000 0.0034985794 0.0025494097 0.0042440341 
- 1796100 0.0052998507 0.0022809971 0.0048481123 
- 1796200 0.0046297233 0.0022298978 0.0044724201 
- 1796300 0.0044192596 0.0025136044 0.0046541833 
- 1796400 0.0046335686 0.0025984887 0.0048428735 
- 1796500 0.0034899433 0.0022288922 0.0039193335 
- 1796600 0.0059781512 0.0018791715 0.0047748385 
- 1796700 0.0065068978 0.0017393544 0.0048911331 
- 1796800 0.0067801081 0.0015198839 0.0048039987 
- 1796900 0.0059073269 0.0017834999 0.0046448614 
- 1797000 0.0033734132 0.0023055387 0.0039395357 
- 1797100 0.0050531063 0.0020983906  0.004545989 
- 1797200  0.004336552 0.0019825045 0.0040830219 
- 1797300 0.0042783464 0.0017770067 0.0038493307 
- 1797400 0.0063156576 0.0019446376 0.0050037842 
- 1797500 0.0043979929 0.0023630485 0.0044933263 
- 1797600 0.0056181643 0.0021726597  0.004893958 
- 1797700 0.0052362893 0.0021299458 0.0046662734 
- 1797800 0.0054649295 0.0021472624 0.0047943377 
- 1797900  0.005578304 0.0024743211 0.0051763121 
- 1798000 0.0050828864 0.0019668524 0.0044288755 
- 1798100 0.0049586536 0.0017542894 0.0041561372 
- 1798200 0.0041722407 0.0019240868 0.0039450159 
- 1798300 0.0041940433 0.0021007127 0.0041322024 
- 1798400 0.0061281574 0.0019858577  0.004954184 
- 1798500 0.0037905494  0.002159946 0.0039959934 
- 1798600 0.0048887354 0.0019622036 0.0043301848 
- 1798700 0.0048399139 0.0017733343 0.0041176676 
- 1798800 0.0050953892 0.0019162265 0.0043843057 
- 1798900 0.0044791881 0.0023343658 0.0045039725 
- 1799000 0.0045462219  0.002672373 0.0048744492 
- 1799100 0.0045978022 0.0024254856 0.0046525461 
- 1799200 0.0052349115 0.0021854981 0.0047211583 
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- 1799400 0.0053997918 0.0017479017 0.0043634258 
- 1799500 0.0051615034    0.0021145 0.0046146032 
- 1799600 0.0054496087 0.0022798362 0.0049194904 
- 1799700 0.0044669421   0.00209576 0.0042594351 
- 1799800 0.0052429477 0.0019462249 0.0044857777 
- 1799900 0.0041947278 0.0017238122 0.0037556334 
- 1800000 0.0051008989 0.0018336353 0.0043043832 
- 1800100 0.0055078626 0.0018285548 0.0044964257 
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- 1800300 0.0048889115 0.0022128801 0.0045809466 
- 1800400 0.0051222115 0.0021017282 0.0045827994 
- 1800500 0.0029393713 0.0020448375 0.0034685955 
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- 1800700  0.003648385 0.0023243553 0.0040915418 
- 1800800 0.0073174908 0.0023519839 0.0058963935 
- 1800900 0.0071811372 0.0026557996 0.0061341629 
- 1801000 0.0044659929 0.0029656324 0.0051288477 
- 1801100 0.0050587267 0.0031797168 0.0056300376 
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- 1801300 0.0050907915 0.0029670405 0.0054328926 
- 1801400 0.0046472857 0.0026540108 0.0049050398 
- 1801500 0.0053831788   0.00188473 0.0044922072 
- 1801600 0.0050362051 0.0018125814 0.0042519932 
- 1801700 0.0046411999 0.0023137122 0.0045617934 
- 1801800 0.0048847097   0.00239927 0.0047653012 
- 1801900  0.005539678 0.0021838492 0.0048671308 
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- 1802200 0.0055359406 0.0026230783 0.0053045495 
- 1802300 0.0065662248 0.0022680816 0.0054485967 
- 1802400 0.0059272643 0.0021524903  0.005023509 
- 1802500 0.0054956367 0.0026501609   0.00531211 
- 1802600 0.0053028644 0.0031496215 0.0057181964 
- 1802700 0.0059027673 0.0033896076 0.0062487605 
- 1802800 0.0079900853 0.0029915859 0.0068617835 
- 1802900 0.0059026916 0.0027089198  0.005568036 
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- 1803100 0.0047795275 0.0018466871 0.0041617707 
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- 1803300 0.0036918073 0.0020431482 0.0038313673 
- 1803400 0.0049428164  0.001831264 0.0042254407 
- 1803500 0.0049668758 0.0015985806  0.004004411 
- 1803600 0.0041036405 0.0022234904 0.0042111912 
- 1803700 0.0056373779 0.0025472614 0.0052778663 
- 1803800 0.0056481225 0.0026285267 0.0053643361 
- 1803900 0.0054386187 0.0025015258 0.0051358567 
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- 1804700 0.0052261901 0.0013458139 0.0038772497 
- 1804800 0.0053879137 0.0013947043  0.004004475 
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- 1805500 0.0053788488  0.002433453 0.0050388329 
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- 1805900 0.0046939761 0.0017818079 0.0040554526 
- 1806000 0.0058311806 0.0018847317 0.0047092098 
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- 1806400 0.0067173001 0.0020850674 0.0053387596 
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- 1806600 0.0047125845 0.0023891696 0.0046718278 
- 1806700 0.0053084919 0.0022455467 0.0048168475 
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- 1806900 0.0044431449 0.0021346013 0.0042867496 
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- 1807400 0.0045045939 0.0024317598 0.0046136725 
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- 1807600  0.004573643 0.0016861445 0.0039015028 
- 1807700 0.0044207828 0.0017510266 0.0038923432 
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- 1807900 0.0053919584 0.0021161345 0.0047278644 
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- 1808400 0.0033588311 0.0021919589 0.0038188928 
- 1808500 0.0047770034 0.0022135335 0.0045273945 
- 1808600 0.0048686716  0.001962992 0.0043212548 
- 1808700 0.0042482787 0.0016474527 0.0037052127 
- 1808800 0.0048661239 0.0021868305 0.0045438592 
- 1808900 0.0052884416 0.0022102271  0.004771816 
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- 1809500 0.0046739115 0.0024521778 0.0047161037 
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- 1809800 0.0056786915 0.0022320107 0.0049826269 
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- 1810100 0.0047549592 0.0021628568 0.0044660402 
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- 1811700 0.0045379287 0.0020110084 0.0042090676 
- 1811800 0.0059898657 0.0018120185 0.0047133597 
- 1811900  0.006247568 0.0018905092  0.004916675 
- 1812000 0.0069390181 0.0025587981  0.005919885 
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- 1846000 0.0051315623 0.0022989817 0.0047845821 
- 1846100 0.0048098225 0.0022541727 0.0045839305 
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- 1846400 0.0043324117 0.0022563546 0.0043548665 
- 1846500 0.0055666449 0.0018529421 0.0045492857 
- 1846600 0.0035835235   0.00207149 0.0038072592 
- 1846700 0.0040443216 0.0019620079 0.0039209761 
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- 1846900 0.0038172558 0.0020913815 0.0039403648 
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- 1847400 0.0052143127 0.0025272157 0.0050528985 
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- 1847700 0.0042871597 0.0022573999 0.0043339929 
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- 1847900 0.0058446637 0.0024249762 0.0052559851 
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- 1848400 0.0049816871 0.0026305663  0.005043571 
- 1848500 0.0050326722 0.0028184718 0.0052561724 
- 1848600  0.005007263 0.0026671012 0.0050924942 
- 1848700 0.0065970253 0.0025751352 0.0057705693 
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- 1848900 0.0035704623 0.0027802361 0.0045096788 
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- 1849100 0.0042012977 0.0022494778 0.0042844814 
- 1849200 0.0049064336 0.0024624766 0.0048390303 
- 1849300 0.0060751769 0.0023385673 0.0052812311 
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- 1849600  0.003964993 0.0021889626 0.0041095061 
- 1849700 0.0052252621 0.0021901434 0.0047211297 
- 1849800 0.0042259502 0.0024113381 0.0044582827 
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- 1850900 0.0048697322 0.0022905175  0.004649294 
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- 1851100 0.0032993346 0.0029127235 0.0045108387 
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- 1851400 0.0041795114 0.0015718937 0.0035963445 
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- 1851700 0.0040747931 0.0018607753 0.0038345032 
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- 1852000 0.0067693102 0.0016231998 0.0049020844 
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- 1852200 0.0045143567 0.0023702135  0.004556855 
- 1852300 0.0059676065 0.0024059513 0.0052965107 
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- 1853000 0.0053593674   0.00238149 0.0049774336 
- 1853100 0.0028072845 0.0024602307 0.0038200091 
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- 1853300 0.0045117415 0.0017260248 0.0039113996 
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- 1853500 0.0054699701  0.002108737 0.0047582538 
- 1853600 0.0045641967 0.0021737943 0.0043845771 
- 1853700 0.0058025605 0.0020062373 0.0048168525 
- 1853800  0.004715356 0.0023285396 0.0046125402 
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- 1854100 0.0044794868 0.0032305126  0.005400264 
- 1854200 0.0065492991  0.003034033 0.0062063498 
- 1854300 0.0063948083 0.0021032686 0.0052007538 
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- 1854700 0.0045789934 0.0021155744 0.0043335243 
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- 1854900 0.0045818268 0.0027100194 0.0049293418 
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- 1855400 0.0060381446 0.0030870039 0.0060117302 
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- 1855800 0.0051527546 0.0028102192 0.0053060847 
- 1855900 0.0045770983 0.0027585837 0.0049756157 
- 1856000 0.0054626169 0.0026559711 0.0053019262 
- 1856100  0.005978491  0.002361057 0.0052568886 
- 1856200 0.0050760245 0.0023911883 0.0048498876 
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- 1856400 0.0043943632 0.0028929661 0.0050214858 
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- 1856600 0.0052668569 0.0032893195 0.0058404533 
- 1856700 0.0061599597 0.0027747939 0.0057585244 
- 1856800 0.0048640959 0.0026046232 0.0049606697 
- 1856900 0.0041840261 0.0032304277 0.0052570654 
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- 1857200 0.0041355784 0.0033996105 0.0054027813 
- 1857300  0.004526962 0.0034986997  0.005691447 
- 1857400  0.005435098 0.0033568213 0.0059894469 
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- 1857600 0.0060966724 0.0030829804 0.0060360561 
- 1857700 0.0042770901 0.0034962922 0.0055680078 
- 1857800   0.00419116 0.0033688614 0.0053989545 
- 1857900 0.0041184686 0.0029742893 0.0049691726 
- 1858000 0.0043048881 0.0029267726 0.0050119528 
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- 1858200 0.0041866813 0.0027814633  0.004809387 
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- 1858400 0.0052753962 0.0028122215 0.0053674916 
- 1858500 0.0043822943 0.0022326417 0.0043553155 
- 1858600 0.0037717188 0.0021643189 0.0039912452 
- 1858700 0.0056886179 0.0017850567  0.004540481 
- 1858800  0.004077465 0.0019226761 0.0038976982 
- 1858900 0.0042358244  0.002385415 0.0044371425 
- 1859000 0.0059531665 0.0022425827 0.0051261477 
- 1859100 0.0049379908 0.0022525245 0.0046443638 
- 1859200 0.0051033607 0.0025836221 0.0050555624 
- 1859300 0.0060975865 0.0024264013 0.0053799198 
- 1859400 0.0049443395 0.0025989371 0.0049938515 
- 1859500 0.0057259876 0.0023542833 0.0051278086 
- 1859600 0.0042774617  0.002817197 0.0048890925 
- 1859700 0.0049686152 0.0031237484 0.0055304214 
- 1859800 0.0053785402 0.0028504465 0.0054556769 
- 1859900 0.0047770369 0.0030158859 0.0053297632 
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- 1860400 0.0054289179 0.0021960661 0.0048256982 
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- 1860700 0.0029157418 0.0024478798 0.0038601923 
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- 1860900 0.0072905724 0.0029064284 0.0064377994 
- 1861000   0.00595085 0.0033368092 0.0062192521 
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- 1861200 0.0070175883 0.0029948557 0.0063940001 
- 1861300 0.0053176718 0.0031872611 0.0057630084 
- 1861400 0.0047657802 0.0032490747 0.0055574995 
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- 1861700 0.0049318051 0.0029231301 0.0053119732 
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- 1862000 0.0057257591 0.0030000727 0.0057734872 
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- 1862200 0.0041284821  0.002338382 0.0043381155 
- 1862300 0.0033661184  0.002753683 0.0043841466 
- 1862400 0.0047496088 0.0028241941 0.0051247858 
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- 1862600 0.0055035465 0.0023886372 0.0050544176 
- 1862700 0.0032217674 0.0024641461 0.0040246897 
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- 1863000 0.0050050539 0.0026866774 0.0051110004 
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- 1863300 0.0059205966   0.00243656  0.005304349 
- 1863400 0.0052182005 0.0023412291 0.0048687949 
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- 1863600 0.0062410243 0.0024346641 0.0054576603 
- 1863700 0.0065218005 0.0024390324 0.0055980295 
- 1863800 0.0048674686 0.0029105972 0.0052682773 
- 1863900 0.0052292463  0.003072362 0.0056052782 
- 1864000 0.0054752155 0.0033299411 0.0059819986 
- 1864100 0.0054209242 0.0034109151 0.0060366753 
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- 1864600 0.0057013777 0.0025358082 0.0052974131 
- 1864700 0.0049616717 0.0024440182 0.0048473279 
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- 1864900 0.0065527968 0.0022829825 0.0054569934 
- 1865000 0.0062759308 0.0020951514 0.0051350554 
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- 1865200 0.0046829344 0.0021696977  0.004437994 
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- 1865400 0.0043630482 0.0030149391 0.0051282906 
- 1865500 0.0044432566 0.0027920656 0.0049442681 
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- 1865700 0.0050012144 0.0024961579 0.0049186212 
- 1865800 0.0038130778 0.0026512816 0.0044982411 
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- 1866000 0.0058692579 0.0021634673 0.0050063891 
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- 1866200 0.0046148222 0.0024388189 0.0046741234 
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- 1866400 0.0040218473 0.0019163875 0.0038644698 
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- 1866600 0.0042987034 0.0019275286 0.0040097131 
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- 1866800 0.0059444537  0.001899177 0.0047785217 
- 1866900 0.0048816174 0.0020132104 0.0043777439 
- 1867000 0.0048534971 0.0024194226 0.0047703352 
- 1867100 0.0046411602 0.0025958529 0.0048439148 
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- 1867400 0.0052936095 0.0023919032 0.0049559953 
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- 1867600 0.0058280503 0.0024456069 0.0052685688 
- 1867700  0.006074449 0.0027144707 0.0056567819 
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- 1867900 0.0043941624 0.0022398044 0.0043682268 
- 1868000 0.0069449064 0.0025323319  0.005896271 
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- 1868400 0.0064165955  0.002555515 0.0056635535 
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- 1868700 0.0065910979 0.0021200302 0.0053125933 
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- 1868900 0.0069905102 0.0022254157 0.0056114441 
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- 1869700 0.0060588575 0.0027016982 0.0056364573 
- 1869800 0.0050291685 0.0030189164 0.0054549199 
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- 1870000 0.0045970388  0.003055826 0.0052825167 
- 1870100 0.0047071911 0.0031183197 0.0053983654 
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- 1870400 0.0040613395 0.0031679808 0.0051351921 
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- 1870900 0.0053086069 0.0028929171 0.0054642735 
- 1871000 0.0045271697 0.0031103883 0.0053032361 
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- 1871300 0.0042111552 0.0018624088 0.0039021871 
- 1871400 0.0068658141 0.0016359421 0.0049615708 
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- 1871700 0.0045095086 0.0018013234 0.0039856167 
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- 1871900 0.0055844807 0.0020893481  0.004794331 
- 1872000 0.0060568989 0.0020368694 0.0049706798 
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- 1872300 0.0043525343 0.0025376687 0.0046459275 
- 1872400 0.0038406768 0.0029443449 0.0048046727 
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- 1872700 0.0044862427 0.0025867928 0.0047598166 
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- 1873400 0.0049753052 0.0024054374 0.0048153508 
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- 1873700 0.0052900665 0.0019523872 0.0045147632 
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- 1873900 0.0060611814 0.0013497653   0.00428565 
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- 1874400 0.0056277661 0.0020457469 0.0047716961 
- 1874500 0.0038729654 0.0024082427 0.0042842103 
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- 1875000 0.0052216247 0.0020633095  0.004592534 
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- 1875900 0.0050565631 0.0020882883 0.0045375611 
- 1876000 0.0060488733  0.002035195  0.004965118 
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- 1876400 0.0064599251 0.0024174958  0.005546522 
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- 1876600 0.0042942825 0.0030565293 0.0051365724 
- 1876700 0.0045705533 0.0027379219 0.0049517836 
- 1876800  0.004436836 0.0025737108 0.0047228033 
- 1876900 0.0048290024 0.0022834716 0.0046225197 
- 1877000 0.0051623169  0.002367374 0.0048678713 
- 1877100 0.0046748584 0.0022684717 0.0045328563 
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- 1877400 0.0045870143 0.0022036652 0.0044255002 
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- 1878500 0.0041939368  0.002062141 0.0040935792 
- 1878600 0.0037552034 0.0021038975 0.0039228242 
- 1878700 0.0041062507 0.0022725421 0.0042615073 
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- 1878900 0.0054467183 0.0026842335 0.0053224876 
- 1879000 0.0060647037  0.002687455 0.0056250458 
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- 1879600 0.0038666085 0.0027460003 0.0046188888 
- 1879700 0.0055457831 0.0020278433  0.004714082 
- 1879800  0.005425437 0.0016722291 0.0043001751 
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- 1950100 0.0062757341 0.0023461744 0.0053859831 
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- 1950500 0.0059871412 0.0030138878 0.0059139094 
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- 1951000 0.0048146308 0.0019532869 0.0042853737 
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- 1951700 0.0057475002 0.0023183776 0.0051023231 
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- 1952000 0.0043589469 0.0020502277 0.0041615925 
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- 1952300 0.0043714133 0.0021782343 0.0042956377 
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- 1953200 0.0036052339 0.0024522868  0.004198572 
- 1953300 0.0045946949  0.002378023 0.0046035784 
- 1953400   0.00477614 0.0022333381 0.0045467808 
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- 1953600 0.0052815992 0.0019285515 0.0044868261 
- 1953700 0.0046030948 0.0025816278 0.0048112519 
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- 1953900 0.0051696366 0.0018757677 0.0043798105 
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- 1954500 0.0047748605 0.0023312931 0.0046441162 
- 1954600 0.0063299726 0.0019907943 0.0050568748 
- 1954700 0.0038749232 0.0023362223 0.0042131383 
- 1954800 0.0044083974 0.0022677487 0.0044030662 
- 1954900 0.0041749586  0.002575238 0.0045974836 
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- 1955400 0.0060137026 0.0022200104 0.0051328976 
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- 1955700 0.0045069836  0.002064399 0.0042474692 
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- 1956000 0.0045233484 0.0013945085 0.0035855054 
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- 1956400 0.0044204734 0.0019897976 0.0041309644 
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- 1956700 0.0060120835 0.0022461659 0.0051582688 
- 1956800 0.0048176935 0.0023105859 0.0046441562 
- 1956900 0.0059918734 0.0020323519 0.0049346656 
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- 1957500 0.0064158669 0.0027847931 0.0058924787 
- 1957600 0.0055844273 0.0027947956 0.0054997526 
- 1957700 0.0042443174 0.0024245732 0.0044804144 
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- 1957900  0.006158813 0.0025421013 0.0055252763 
- 1958000 0.0058279682 0.0020623481 0.0048852702 
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- 1958400 0.0057673987 0.0027548794 0.0055484631 
- 1958500 0.0058256668 0.0026797272 0.0055015346 
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- 1958700 0.0044018962 0.0031474432 0.0052796116 
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- 1958900  0.005956803 0.0025557482 0.0054410746 
- 1959000 0.0048196335 0.0024561714 0.0047906813 
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- 1960600 0.0052554633 0.0021001547 0.0046457697 
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- 1961000 0.0035849838 0.0022292553 0.0039657318 
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- 1961300 0.0043836429 0.0015766238 0.0036999508 
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- 1962000 0.0039953676 0.0029453362 0.0048805924 
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- 1962300 0.0071768405 0.0023816472 0.0058579293 
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- 1962700 0.0033936847 0.0024234008 0.0040672168 
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- 1962900 0.0062139592 0.0025410084 0.0055508949 
- 1963000 0.0048856918 0.0024715717 0.0048380787 
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- 1963300 0.0051668485 0.0031212801 0.0056239723 
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- 1963700 0.0060694867 0.0024461418 0.0053860494 
- 1963800 0.0044389899 0.0024379986 0.0045881344 
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- 1965000 0.0064602479 0.0025418261 0.0056710086 
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- 1966400 0.0045167335 0.0020777425 0.0042655352 
- 1966500 0.0051957139 0.0018010772 0.0043177511 
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- 1966800   0.00465358 0.0021848257 0.0044389035 
- 1966900 0.0062002548 0.0027371496 0.0057403981 
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- 1967500 0.0047794899 0.0022176643 0.0045327297 
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- 1967800 0.0045441823 0.0027242031 0.0049252913 
- 1967900 0.0042010496 0.0025077714 0.0045426548 
- 1968000 0.0051831559 0.0015424749 0.0040530661 
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- 1968500 0.0063679749 0.0020335453 0.0051180331 
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- 1968800 0.0055456491  0.002212246 0.0048984198 
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- 1969400 0.0042516611 0.0019568573 0.0040162556 
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- 1969700 0.0045997285 0.0025249533 0.0047529468 
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- 1969900 0.0049730875 0.0029549784 0.0053638176 
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- 1970500 0.0056682583 0.0029247608 0.0056703235 
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- 1971400 0.0042251995 0.0026380988 0.0046846798 
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- 1972400 0.0037431127 0.0024419225 0.0042549927 
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- 1973000 0.0043350752 0.0023557858 0.0044555878 
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- 1984500 0.0043126595 0.0030772223 0.0051661667 
- 1984600 0.0037685928 0.0029275743 0.0047529864 
- 1984700 0.0081352754 0.0023483682 0.0062888923 
- 1984800 0.0057769913 0.0024488912 0.0052471214 
- 1984900  0.004978804  0.001879708 0.0042913162 
- 1985000 0.0048145303 0.0016232973 0.0039553354 
- 1985100 0.0051224975 0.0016960054 0.0041772151 
- 1985200 0.0069831704 0.0019689625 0.0053514357 
- 1985300 0.0060294024  0.002259717 0.0051802088 
- 1985400 0.0057887876 0.0023596115 0.0051635555 
- 1985500  0.005588287 0.0019500888 0.0046569153 
- 1985600 0.0056547797 0.0018248935 0.0045639275 
- 1985700 0.0033519597 0.0015875152 0.0032111206 
- 1985800 0.0047733698 0.0019011104 0.0042132115 
- 1985900 0.0049710853 0.0020709354 0.0044788048 
- 1986000 0.0051061302 0.0020213273 0.0044946091 
- 1986100 0.0054134899 0.0021487742 0.0047709334 
- 1986200 0.0040267681  0.002647106 0.0045975718 
- 1986300 0.0043519756 0.0028408882 0.0049488764 
- 1986400 0.0067032628 0.0024620465 0.0057089395 
- 1986500  0.005056597 0.0022323524 0.0046816416 
- 1986600 0.0051228808 0.0019012453 0.0043826406 
- 1986700 0.0058110347 0.0019400205 0.0047547404 
- 1986800 0.0050110146  0.002240595 0.0046678052 
- 1986900  0.005864026 0.0020852965 0.0049256841 
- 1987000 0.0056545357 0.0017174938 0.0044564095 
- 1987100 0.0056803806 0.0017661794 0.0045176137 
- 1987200 0.0062633742 0.0024604312 0.0054942531 
- 1987300 0.0054471498 0.0024218447 0.0050603078 
- 1987400 0.0044758873 0.0021148092 0.0042828171 
- 1987500 0.0051304638 0.0026949514 0.0051800198 
- 1987600 0.0033567354 0.0028827272 0.0045086459 
- 1987700 0.0057063021 0.0026394497 0.0054034398 
- 1987800 0.0046798921 0.0024753942  0.004742217 
- 1987900 0.0054774371 0.0019866846 0.0046398182 
- 1988000 0.0050890975 0.0021466774  0.004611709 
- 1988100 0.0038729382 0.0023440655 0.0042200199 
- 1988200 0.0055760036 0.0018172397 0.0045181165 
- 1988300 0.0047048483 0.0017158983 0.0039948092 
- 1988400 0.0046541239 0.0018986344 0.0041529757 
- 1988500 0.0042934389 0.0021489599 0.0042285943 
- 1988600 0.0047159057 0.0027011784 0.0049854453 
- 1988700  0.005847541 0.0027889251 0.0056213278 
- 1988800  0.004829912 0.0025011755 0.0048406641 
- 1988900 0.0056956836 0.0020999981 0.0048588448 
- 1989000 0.0047076006 0.0022881468 0.0045683908 
- 1989100  0.005091665 0.0021371748 0.0046034501 
- 1989200  0.004117067 0.0018519146 0.0038461189 
- 1989300 0.0060880931 0.0015364795 0.0044853996 
- 1989400 0.0035161215 0.0018072419 0.0035103633 
- 1989500 0.0043151298 0.0020787266 0.0041688676 
- 1989600 0.0052430814  0.002514277 0.0050538946 
- 1989700 0.0043809065 0.0025939534 0.0047159549 
- 1989800 0.0041960335 0.0025453096 0.0045777634 
- 1989900 0.0039563302 0.0026856849 0.0046020323 
- 1990000 0.0057348699 0.0022228385 0.0050006661 
- 1990100 0.0047898563 0.0022843105 0.0046043972 
- 1990200 0.0051976815 0.0025090598 0.0050266868 
- 1990300 0.0050077625 0.0023855288 0.0048111637 
- 1990400 0.0053204764 0.0023640181 0.0049411239 
- 1990500 0.0052841198 0.0020073376 0.0045668331 
- 1990600 0.0053451514 0.0018676685 0.0044567262 
- 1990700 0.0033328477 0.0019433734 0.0035577215 
- 1990800 0.0044006934 0.0019865754 0.0041181613 
- 1990900 0.0050452301 0.0020408853 0.0044846686 
- 1991000 0.0065300025 0.0023365408 0.0054995107 
- 1991100 0.0051928278 0.0024265468 0.0049418228 
- 1991200 0.0053469544 0.0028286653 0.0054185964 
- 1991300 0.0034592909 0.0029405703 0.0046161643 
- 1991400 0.0057569225  0.002730733 0.0055192423 
- 1991500 0.0057598209  0.002308152 0.0050980653 
- 1991600  0.005152249 0.0025708244  0.005066445 
- 1991700 0.0044006429 0.0029145105 0.0050460719 
- 1991800 0.0053758242 0.0030241416 0.0056280565 
- 1991900 0.0049695684 0.0032815402 0.0056886749 
- 1992000 0.0055769618 0.0034554958 0.0061568366 
- 1992100 0.0059583852 0.0032399942  0.006126087 
- 1992200 0.0046716994  0.002824056 0.0050869104 
- 1992300 0.0048192819 0.0025829998 0.0049173394 
- 1992400 0.0038993345  0.002542284 0.0044310241 
- 1992500 0.0058376134 0.0024547601 0.0052823541 
- 1992600 0.0060848393 0.0020066323 0.0049539764 
- 1992700 0.0052477907 0.0020321311 0.0045740297 
- 1992800  0.005249679 0.0025529926 0.0050958058 
- 1992900 0.0053727672 0.0029005984 0.0055030325 
- 1993000 0.0052625154  0.002932028 0.0054810588 
- 1993100 0.0047142363 0.0029994144 0.0052828727 
- 1993200 0.0053191154 0.0028774698 0.0054539163 
- 1993300 0.0048289049 0.0025951217 0.0049341224 
- 1993400 0.0076168859 0.0025009687 0.0061903978 
- 1993500 0.0039761104 0.0032317131 0.0051576416 
- 1993600 0.0044341498 0.0032938349 0.0054416262 
- 1993700 0.0044275168 0.0031057684 0.0052503469 
- 1993800 0.0075731693 0.0026348982 0.0063031521 
- 1993900 0.0038286962 0.0026274942 0.0044820189 
- 1994000 0.0050633462 0.0021650901 0.0046176484 
- 1994100 0.0056199345 0.0020324649 0.0047546207 
- 1994200 0.0048056788 0.0024693387 0.0047970894 
- 1994300  0.006459677 0.0024678261 0.0055967322 
- 1994400 0.0053801503 0.0024082668 0.0050142771 
- 1994500 0.0048374889 0.0022730389 0.0046161976 
- 1994600 0.0071441213 0.0018187729 0.0052792067 
- 1994700 0.0064209046 0.0015227998 0.0046329255 
- 1994800 0.0059406221 0.0016856726 0.0045631614 
- 1994900 0.0045269071 0.0019621556 0.0041548762 
- 1995000 0.0052455402 0.0020446714 0.0045854799 
- 1995100 0.0042616975   0.00222956 0.0042938197 
- 1995200 0.0039930582 0.0022136127 0.0041477503 
- 1995300 0.0041277274 0.0018235115 0.0038228795 
- 1995400 0.0050126134 0.0016191577 0.0040471423 
- 1995500 0.0051791589 0.0019933343 0.0045019894 
- 1995600 0.0063261234 0.0020172697 0.0050814857 
- 1995700 0.0040529898 0.0017794217 0.0037425886 
- 1995800  0.004570197 0.0017709365 0.0039846257 
- 1995900 0.0054443845 0.0021039712 0.0047410949 
- 1996000 0.0065881402 0.0020022043 0.0051933347 
- 1996100 0.0047293703 0.0021049099 0.0043956986 
- 1996200 0.0058157538  0.002259823 0.0050768287 
- 1996300 0.0040998142 0.0023433742 0.0043292217 
- 1996400 0.0052792745 0.0026857358 0.0052428843 
- 1996500 0.0044951832 0.0025509056   0.00472826 
- 1996600 0.0066010422 0.0021231854 0.0053205652 
- 1996700 0.0038160025 0.0020482724 0.0038966486 
- 1996800 0.0039766657 0.0021095955 0.0040357929 
- 1996900 0.0044950258  0.002243618 0.0044208961 
- 1997000 0.0045608723 0.0024545671 0.0046637396 
- 1997100  0.005528286 0.0025390388 0.0052168023 
- 1997200 0.0045379632 0.0023606972 0.0045587731 
- 1997300  0.004636872 0.0025142273 0.0047602122 
- 1997400 0.0053189046 0.0027464507 0.0053227951 
- 1997500 0.0048530074  0.002783892 0.0051345675 
- 1997600 0.0057274054 0.0021685357 0.0049427477 
- 1997700 0.0038524705 0.0019583496   0.00382439 
- 1997800 0.0051296654 0.0022335132 0.0047181949 
- 1997900 0.0051018744 0.0027812269 0.0052524473 
- 1998000 0.0047275885 0.0028043102 0.0050942359 
- 1998100 0.0070847667 0.0019055429 0.0053372267 
- 1998200 0.0065207742 0.0018082562 0.0049667562 
- 1998300 0.0061191428 0.0020378316 0.0050017913 
- 1998400 0.0063659105 0.0026460546 0.0057295425 
- 1998500 0.0043373725 0.0027045125 0.0048054273 
- 1998600 0.0048756101 0.0024999167 0.0048615404 
- 1998700 0.0046508855 0.0023965866 0.0046493593 
- 1998800 0.0062661518 0.0022217336 0.0052569009 
- 1998900 0.0061555738 0.0023546222 0.0053362283 
- 1999000 0.0043069574 0.0024786217 0.0045648042 
- 1999100 0.0055141568 0.0028549884 0.0055259081 
- 1999200 0.0034372635 0.0027990632 0.0044639877 
- 1999300 0.0048351937 0.0023526277 0.0046946746 
- 1999400 0.0057087851 0.0020335116 0.0047987044 
- 1999500 0.0033912965 0.0023030393 0.0039456986 
- 1999600 0.0054813169 0.0023096891  0.004964702 
- 1999700 0.0048389727 0.0021943385 0.0045382159 
- 1999800 0.0059277298 0.0020055057 0.0048767498 
- 1999900 0.0059290305  0.002299977 0.0051718512 
- 2000000 0.0047343315 0.0026625608 0.0049557526 
-Loop time of 36.7413 on 1 procs for 2000000 steps with 64 atoms
-
-Pair  time (%) = 0 (0)
-Bond  time (%) = 6.21948 (16.9278)
-Neigh time (%) = 3.63757 (9.9005)
-Comm  time (%) = 3.27223 (8.90612)
-Outpt time (%) = 2.95884 (8.05317)
-Other time (%) = 20.6532 (56.2125)
-
-Nlocal:    64 ave 64 max 64 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    4 ave 4 max 4 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 0
-Ave neighs/atom = 0
-Ave special neighs/atom = 6
-Neighbor list builds = 2000000
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
diff --git a/examples/PACKAGES/phonon/2-1D-diatomic/phonon.bin.2000000 b/examples/PACKAGES/phonon/2-1D-diatomic/phonon.bin.2000000
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diff --git a/examples/PACKAGES/phonon/2-1D-diatomic/phonon.log b/examples/PACKAGES/phonon/2-1D-diatomic/phonon.log
deleted file mode 100644
index 86c0a385ce..0000000000
--- a/examples/PACKAGES/phonon/2-1D-diatomic/phonon.log
+++ /dev/null
@@ -1,206 +0,0 @@
-############################################################
-# group name of the atoms under study      : all
-# total number of atoms in the group       : 64
-# dimension of the system                  : 1 D
-# number of atoms per unit cell            : 2
-# dimension of the FFT mesh                : 32 x 1 x 1
-# number of wait steps before measurement  : 500000
-# frequency of the measurement             : 10
-# output result after this many measurement: 50000
-# number of processors used by this run    : 1
-############################################################
-# mapping information between lattice index and atom id
-# nx ny nz nucell
-32 1 1 2
-# l1 l2 l3 k atom_id
-0 0 0 0 1
-0 0 0 1 2
-1 0 0 0 3
-1 0 0 1 4
-2 0 0 0 5
-2 0 0 1 6
-3 0 0 0 7
-3 0 0 1 8
-4 0 0 0 9
-4 0 0 1 10
-5 0 0 0 11
-5 0 0 1 12
-6 0 0 0 13
-6 0 0 1 14
-7 0 0 0 15
-7 0 0 1 16
-8 0 0 0 17
-8 0 0 1 18
-9 0 0 0 19
-9 0 0 1 20
-10 0 0 0 21
-10 0 0 1 22
-11 0 0 0 23
-11 0 0 1 24
-12 0 0 0 25
-12 0 0 1 26
-13 0 0 0 27
-13 0 0 1 28
-14 0 0 0 29
-14 0 0 1 30
-15 0 0 0 31
-15 0 0 1 32
-16 0 0 0 33
-16 0 0 1 34
-17 0 0 0 35
-17 0 0 1 36
-18 0 0 0 37
-18 0 0 1 38
-19 0 0 0 39
-19 0 0 1 40
-20 0 0 0 41
-20 0 0 1 42
-21 0 0 0 43
-21 0 0 1 44
-22 0 0 0 45
-22 0 0 1 46
-23 0 0 0 47
-23 0 0 1 48
-24 0 0 0 49
-24 0 0 1 50
-25 0 0 0 51
-25 0 0 1 52
-26 0 0 0 53
-26 0 0 1 54
-27 0 0 0 55
-27 0 0 1 56
-28 0 0 0 57
-28 0 0 1 58
-29 0 0 0 59
-29 0 0 1 60
-30 0 0 0 61
-30 0 0 1 62
-31 0 0 0 63
-31 0 0 1 64
-############################################################
-############################################################
-# Current time step                      : 1000000
-# Total number of measurements           : 50000
-# Average temperature of the measurement : 0.00499889
-# Boltzmann constant under current units : 1
-# basis vector A1 = [2 0 0]
-# basis vector A2 = [0 1 0]
-# basis vector A3 = [0 0 1]
-############################################################
-# qx	 qy 	 qz 		 Phi(q)
-0 0 0 2.0269 0 -1.43323 0 -1.43323 0 1.01345 0
-0.03125 0 0 2.06958 0 -1.44367 0.144297 -1.44367 -0.144297 1.03745 0
-0.0625 0 0 2.00734 -7.10386e-17 -1.36818 0.273607 -1.36818 -0.273607 1.02097 0
-0.09375 0 0 2.06033 7.36546e-16 -1.32894 0.389454 -1.32894 -0.389454 1.00889 3.19674e-16
-0.125 0 0 2.04516 7.25738e-16 -1.20961 0.516478 -1.20961 -0.516478 1.0073 2.84154e-16
-0.15625 0 0 2.05756 0 -1.12954 0.615757 -1.12954 -0.615757 1.02862 0
-0.1875 0 0 2.01319 0 -0.970491 0.627631 -0.970491 -0.627631 0.998014 0
-0.21875 0 0 1.92269 1.42077e-16 -0.863486 0.66779 -0.863486 -0.66779 1.00343 8.73509e-17
-0.25 0 0 1.99044 1.71855e-16 -0.671658 0.661397 -0.671658 -0.661397 0.956893 7.10386e-17
-0.28125 0 0 1.96341 -7.10386e-17 -0.556809 0.66713 -0.556809 -0.66713 0.987126 4.2268e-17
-0.3125 0 0 2.04354 0 -0.442943 0.661601 -0.442943 -0.661601 0.961726 1.77596e-17
-0.34375 0 0 1.98412 0 -0.313464 0.632666 -0.313464 -0.632666 1.01134 -2.21836e-17
-0.375 0 0 2.00509 2.17993e-17 -0.187554 0.499349 -0.187554 -0.499349 0.953607 -8.87982e-18
-0.40625 0 0 1.91679 0 -0.0962947 0.408121 -0.0962947 -0.408121 1.02919 0
-0.4375 0 0 1.98963 0 -0.0137565 0.277826 -0.0137565 -0.277826 1.01624 0
-0.46875 0 0 2.08228 0 -0.0312083 0.0872272 -0.0312083 -0.0872272 0.991567 0
-0.5 0 0 1.95481 0 0.0542224 0 0.0542224 0 1.00583 0
-0.53125 0 0 2.08228 0 -0.0312083 -0.0872272 -0.0312083 0.0872272 0.991567 0
-0.5625 0 0 1.98963 0 -0.0137565 -0.277826 -0.0137565 0.277826 1.01624 0
-0.59375 0 0 1.91679 0 -0.0962947 -0.408121 -0.0962947 0.408121 1.02919 0
-0.625 0 0 2.00509 -2.17993e-17 -0.187554 -0.499349 -0.187554 0.499349 0.953607 8.87982e-18
-0.65625 0 0 1.98412 0 -0.313464 -0.632666 -0.313464 0.632666 1.01134 2.21836e-17
-0.6875 0 0 2.04354 0 -0.442943 -0.661601 -0.442943 0.661601 0.961726 -1.77596e-17
-0.71875 0 0 1.96341 7.10386e-17 -0.556809 -0.66713 -0.556809 0.66713 0.987126 -4.2268e-17
-0.75 0 0 1.99044 -1.71855e-16 -0.671658 -0.661397 -0.671658 0.661397 0.956893 -7.10386e-17
-0.78125 0 0 1.92269 -1.42077e-16 -0.863486 -0.66779 -0.863486 0.66779 1.00343 -8.73509e-17
-0.8125 0 0 2.01319 0 -0.970491 -0.627631 -0.970491 0.627631 0.998014 0
-0.84375 0 0 2.05756 0 -1.12954 -0.615757 -1.12954 0.615757 1.02862 0
-0.875 0 0 2.04516 -7.25738e-16 -1.20961 -0.516478 -1.20961 0.516478 1.0073 -2.84154e-16
-0.90625 0 0 2.06033 -7.36546e-16 -1.32894 -0.389454 -1.32894 0.389454 1.00889 -3.19674e-16
-0.9375 0 0 2.00734 7.10386e-17 -1.36818 -0.273607 -1.36818 0.273607 1.02097 0
-0.96875 0 0 2.06958 0 -1.44367 -0.144297 -1.44367 0.144297 1.03745 0
-############################################################
-# Current time step                      : 1500000
-# Total number of measurements           : 100000
-# Average temperature of the measurement : 0.00499969
-# Boltzmann constant under current units : 1
-# basis vector A1 = [2 0 0]
-# basis vector A2 = [0 1 0]
-# basis vector A3 = [0 0 1]
-############################################################
-# qx	 qy 	 qz 		 Phi(q)
-0 0 0 2.00227 0 -1.41582 0 -1.41582 0 1.00114 0
-0.03125 0 0 2.06839 -2.94857e-15 -1.44775 0.141336 -1.44775 -0.141336 1.03568 -1.48867e-15
-0.0625 0 0 1.99449 0 -1.35985 0.267438 -1.35985 -0.267438 0.997747 0
-0.09375 0 0 2.01906 7.07225e-16 -1.30258 0.390432 -1.30258 -0.390432 1.00279 3.55249e-16
-0.125 0 0 2.0047 0 -1.19787 0.503497 -1.19787 -0.503497 1.00067 -3.55249e-17
-0.15625 0 0 2.05042 4.26299e-16 -1.12849 0.613659 -1.12849 -0.613659 1.03457 1.85685e-16
-0.1875 0 0 1.99151 0 -0.971684 0.625667 -0.971684 -0.625667 0.990665 0
-0.21875 0 0 1.96519 -7.10498e-17 -0.861495 0.687109 -0.861495 -0.687109 1.0008 0
-0.25 0 0 2.01865 0 -0.687312 0.684014 -0.687312 -0.684014 0.977055 0
-0.28125 0 0 1.9933 0 -0.560168 0.698726 -0.560168 -0.698726 1.00805 -4.40715e-17
-0.3125 0 0 2.01323 0 -0.446505 0.648764 -0.446505 -0.648764 1.00283 -1.77625e-17
-0.34375 0 0 2.00398 0 -0.313827 0.630741 -0.313827 -0.630741 0.996834 0
-0.375 0 0 2.0191 0 -0.216211 0.499651 -0.216211 -0.499651 0.978322 0
-0.40625 0 0 1.97734 -4.44061e-18 -0.102328 0.398954 -0.102328 -0.398954 1.03793 0
-0.4375 0 0 1.99332 -2.22031e-18 -0.0639782 0.238226 -0.0639782 -0.238226 1.00811 -1.3774e-18
-0.46875 0 0 2.02854 0 -0.0151203 0.0911116 -0.0151203 -0.0911116 1.00593 0
-0.5 0 0 1.99466 0 0.0671755 0 0.0671755 0 0.967275 0
-0.53125 0 0 2.02854 0 -0.0151203 -0.0911116 -0.0151203 0.0911116 1.00593 0
-0.5625 0 0 1.99332 2.22031e-18 -0.0639782 -0.238226 -0.0639782 0.238226 1.00811 1.3774e-18
-0.59375 0 0 1.97734 4.44061e-18 -0.102328 -0.398954 -0.102328 0.398954 1.03793 0
-0.625 0 0 2.0191 0 -0.216211 -0.499651 -0.216211 0.499651 0.978322 0
-0.65625 0 0 2.00398 0 -0.313827 -0.630741 -0.313827 0.630741 0.996834 0
-0.6875 0 0 2.01323 0 -0.446505 -0.648764 -0.446505 0.648764 1.00283 1.77625e-17
-0.71875 0 0 1.9933 0 -0.560168 -0.698726 -0.560168 0.698726 1.00805 4.40715e-17
-0.75 0 0 2.01865 0 -0.687312 -0.684014 -0.687312 0.684014 0.977055 0
-0.78125 0 0 1.96519 7.10498e-17 -0.861495 -0.687109 -0.861495 0.687109 1.0008 0
-0.8125 0 0 1.99151 0 -0.971684 -0.625667 -0.971684 0.625667 0.990665 0
-0.84375 0 0 2.05042 -4.26299e-16 -1.12849 -0.613659 -1.12849 0.613659 1.03457 -1.85685e-16
-0.875 0 0 2.0047 0 -1.19787 -0.503497 -1.19787 0.503497 1.00067 3.55249e-17
-0.90625 0 0 2.01906 -7.07225e-16 -1.30258 -0.390432 -1.30258 0.390432 1.00279 -3.55249e-16
-0.9375 0 0 1.99449 0 -1.35985 -0.267438 -1.35985 0.267438 0.997747 0
-0.96875 0 0 2.06839 2.94857e-15 -1.44775 -0.141336 -1.44775 0.141336 1.03568 1.48867e-15
-############################################################
-# Current time step                      : 2000000
-# Total number of measurements           : 150000
-# Average temperature of the measurement : 0.00499897
-# Boltzmann constant under current units : 1
-# basis vector A1 = [2 0 0]
-# basis vector A2 = [0 1 0]
-# basis vector A3 = [0 0 1]
-############################################################
-# qx	 qy 	 qz 		 Phi(q)
-0 0 0 1.99479 0 -1.41053 0 -1.41053 0 0.997396 0
-0.03125 0 0 2.03068 0 -1.41965 0.138345 -1.41965 -0.138345 1.0155 0
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-0.125 0 0 1.991 6.87803e-16 -1.20232 0.495552 -1.20232 -0.495552 0.991252 2.84159e-16
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-0.1875 0 0 1.97476 7.10396e-17 -0.972012 0.630423 -0.972012 -0.630423 0.996946 0
-0.21875 0 0 2.00314 0 -0.862555 0.695244 -0.862555 -0.695244 0.999215 0
-0.25 0 0 1.9755 0 -0.69573 0.680591 -0.69573 -0.680591 0.988546 0
-0.28125 0 0 1.99393 0 -0.560979 0.692292 -0.560979 -0.692292 0.995507 -3.55198e-17
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-0.375 0 0 2.01177 0 -0.213987 0.483325 -0.213987 -0.483325 0.98933 0
-0.40625 0 0 1.97394 0 -0.116509 0.382146 -0.116509 -0.382146 1.03672 0
-0.4375 0 0 1.98656 0 -0.0609164 0.250798 -0.0609164 -0.250798 1.01266 1.39007e-18
-0.46875 0 0 2.03013 0 -0.0242785 0.120597 -0.0242785 -0.120597 1.02741 1.78858e-19
-0.5 0 0 1.98872 0 0.0648313 0 0.0648313 0 0.973791 0
-0.53125 0 0 2.03013 0 -0.0242785 -0.120597 -0.0242785 0.120597 1.02741 -1.78858e-19
-0.5625 0 0 1.98656 0 -0.0609164 -0.250798 -0.0609164 0.250798 1.01266 -1.39007e-18
-0.59375 0 0 1.97394 0 -0.116509 -0.382146 -0.116509 0.382146 1.03672 0
-0.625 0 0 2.01177 0 -0.213987 -0.483325 -0.213987 0.483325 0.98933 0
-0.65625 0 0 2.02348 0 -0.310766 -0.620888 -0.310766 0.620888 1.01631 0
-0.6875 0 0 2.00817 0 -0.436753 -0.642127 -0.436753 0.642127 0.989051 0
-0.71875 0 0 1.99393 0 -0.560979 -0.692292 -0.560979 0.692292 0.995507 3.55198e-17
-0.75 0 0 1.9755 0 -0.69573 -0.680591 -0.69573 0.680591 0.988546 0
-0.78125 0 0 2.00314 0 -0.862555 -0.695244 -0.862555 0.695244 0.999215 0
-0.8125 0 0 1.97476 -7.10396e-17 -0.972012 -0.630423 -0.972012 0.630423 0.996946 0
-0.84375 0 0 2.05187 -1.42079e-16 -1.12612 -0.617447 -1.12612 0.617447 1.02736 0
-0.875 0 0 1.991 -6.87803e-16 -1.20232 -0.495552 -1.20232 0.495552 0.991252 -2.84159e-16
-0.90625 0 0 2.00599 0 -1.29893 -0.389829 -1.29893 0.389829 0.995323 0
-0.9375 0 0 1.99892 -7.10396e-17 -1.36162 -0.269053 -1.36162 0.269053 1.00066 0
-0.96875 0 0 2.03068 0 -1.41965 -0.138345 -1.41965 0.138345 1.0155 0

From 665785f41e064a84e14904d463a5bda4dc561dbb Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Wed, 13 Dec 2023 09:04:23 -0700
Subject: [PATCH 049/149] adjust 2d box bounds

---
 examples/PACKAGES/phonon/2-1D-diatomic/data.pos | 2 +-
 examples/PACKAGES/phonon/2-1D-diatomic/in.Ana   | 3 ++-
 2 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/examples/PACKAGES/phonon/2-1D-diatomic/data.pos b/examples/PACKAGES/phonon/2-1D-diatomic/data.pos
index cba35b49c9..130c6e7cd6 100644
--- a/examples/PACKAGES/phonon/2-1D-diatomic/data.pos
+++ b/examples/PACKAGES/phonon/2-1D-diatomic/data.pos
@@ -8,7 +8,7 @@
 
      0.00000000     64.00000000 xlo xhi
      0.00000000      1.00000000 ylo yhi
-     0.00000000      1.00000000 zlo zhi
+     -0.5            0.5        zlo zhi
 
 Atoms
 
diff --git a/examples/PACKAGES/phonon/2-1D-diatomic/in.Ana b/examples/PACKAGES/phonon/2-1D-diatomic/in.Ana
index ca49cd50c6..5209adeb4a 100644
--- a/examples/PACKAGES/phonon/2-1D-diatomic/in.Ana
+++ b/examples/PACKAGES/phonon/2-1D-diatomic/in.Ana
@@ -1,4 +1,5 @@
-# 3D simple cubic lattice simulation
+# 2D slice of 3D simple cubic lattice simulation
+
 dimension   2
 boundary    p f p
 

From 68f770dee936620ab8115c3bb15a1ef9063cd0af Mon Sep 17 00:00:00 2001
From: James Michael Goff <goffjimmy1@gmail.com>
Date: Tue, 16 Jan 2024 11:31:53 -0700
Subject: [PATCH 050/149] ACE mliap initial commit

---
 .../ace/Ta_example/Ta06A.ace.pytorch.mliap    |  18 +
 examples/mliap/ace/Ta_example/Ta_Pytorch.pt   | Bin 0 -> 64620 bytes
 .../ace/Ta_example/coupling_coefficients.yace |  41 ++
 .../ace/Ta_example/in.mliap.pytorch.ace.Ta06A |  53 +++
 examples/mliap/ace/Ta_example/in.numdiff      |  72 +++
 .../numerical_diff_reference/force_error.dump | 234 +++++++++
 .../numerical_diff_reference/in.numdiff       |  72 +++
 .../coupling_coefficients.yace                | 294 ++++++++++++
 .../multielement_compute/in.mliap.ace.compute |  25 +
 src/ML-IAP/compute_mliap.cpp                  |   5 +
 src/ML-IAP/mliap_data.cpp                     |  24 +-
 src/ML-IAP/mliap_data.h                       |   3 +
 src/ML-IAP/mliap_descriptor.h                 |   1 +
 src/ML-IAP/mliap_descriptor_ace.cpp           | 447 ++++++++++++++++++
 src/ML-IAP/mliap_descriptor_ace.h             |  53 +++
 src/ML-IAP/pair_mliap.cpp                     |   5 +-
 16 files changed, 1341 insertions(+), 6 deletions(-)
 create mode 100644 examples/mliap/ace/Ta_example/Ta06A.ace.pytorch.mliap
 create mode 100644 examples/mliap/ace/Ta_example/Ta_Pytorch.pt
 create mode 100644 examples/mliap/ace/Ta_example/coupling_coefficients.yace
 create mode 100644 examples/mliap/ace/Ta_example/in.mliap.pytorch.ace.Ta06A
 create mode 100644 examples/mliap/ace/Ta_example/in.numdiff
 create mode 100644 examples/mliap/ace/Ta_example/numerical_diff_reference/force_error.dump
 create mode 100644 examples/mliap/ace/Ta_example/numerical_diff_reference/in.numdiff
 create mode 100644 examples/mliap/ace/multielement_compute/coupling_coefficients.yace
 create mode 100644 examples/mliap/ace/multielement_compute/in.mliap.ace.compute
 create mode 100644 src/ML-IAP/mliap_descriptor_ace.cpp
 create mode 100644 src/ML-IAP/mliap_descriptor_ace.h

diff --git a/examples/mliap/ace/Ta_example/Ta06A.ace.pytorch.mliap b/examples/mliap/ace/Ta_example/Ta06A.ace.pytorch.mliap
new file mode 100644
index 0000000000..d2f6c4fce4
--- /dev/null
+++ b/examples/mliap/ace/Ta_example/Ta06A.ace.pytorch.mliap
@@ -0,0 +1,18 @@
+# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 
+
+# Definition of SNAP potential Ta_Cand06A
+# Assumes 1 LAMMPS atom type
+ 
+variable zblcutinner equal 4
+variable zblcutouter equal 4.8
+variable zblz equal 73
+
+# Specify hybrid with SNAP, ZBL
+
+pair_style hybrid/overlay &
+zbl ${zblcutinner} ${zblcutouter} &
+mliap model mliappy Ta_Pytorch.pt &
+descriptor ace coupling_coefficients.yace
+pair_coeff 1 1 zbl ${zblz} ${zblz}
+pair_coeff * * mliap Ta
+
diff --git a/examples/mliap/ace/Ta_example/Ta_Pytorch.pt b/examples/mliap/ace/Ta_example/Ta_Pytorch.pt
new file mode 100644
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diff --git a/examples/mliap/ace/Ta_example/coupling_coefficients.yace b/examples/mliap/ace/Ta_example/coupling_coefficients.yace
new file mode 100644
index 0000000000..a1310efd6d
--- /dev/null
+++ b/examples/mliap/ace/Ta_example/coupling_coefficients.yace
@@ -0,0 +1,41 @@
+elements: [Ta] 
+E0: [0.000000] 
+deltaSplineBins: 0.001000 
+embeddings:
+  0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
+bonds:
+  [0, 0]: {nradmax: 12, lmax: 2, nradbasemax: 12, radbasename: ChebExpCos, radparameters: [3.059235105], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 3.059235105, rcut: 4.604694451, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.01, inner_cutoff_type: distance}
+functions:
+  0:
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502588272095, -0.5773502588272095, 0.5773502588272095]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502588272095, -0.5773502588272095, 0.5773502588272095]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502588272095, -0.5773502588272095, 0.5773502588272095]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135901451111, -0.4472135901451111, 0.4472135901451111, -0.4472135901451111, 0.4472135901451111]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135901451111, -0.4472135901451111, 0.4472135901451111, -0.4472135901451111, 0.4472135901451111]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135901451111, -0.4472135901451111, 0.4472135901451111, -0.4472135901451111, 0.4472135901451111]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 2, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.106904496560845, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, 0.0534522482804225, -0.106904496560845, 0.0534522482804225, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.106904496560845]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.106904496560845, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, 0.0534522482804225, -0.106904496560845, 0.0534522482804225, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.106904496560845]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.106904496560845, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, 0.0534522482804225, -0.106904496560845, 0.0534522482804225, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.106904496560845]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.106904496560845, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, 0.0534522482804225, -0.106904496560845, 0.0534522482804225, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.106904496560845]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.08944271588708351, -0.0447213584132956, -0.0447213584132956, 0.014907121600868895, 0.02981424320173779, 0.014907121600868895, -0.0447213584132956, -0.0447213584132956, 0.02981424320173779, 0.05962848640347558, 0.02981424320173779, -0.0447213584132956, -0.0447213584132956, 0.014907121600868895, 0.02981424320173779, 0.014907121600868895, -0.0447213584132956, -0.0447213584132956, 0.08944271588708351]}
diff --git a/examples/mliap/ace/Ta_example/in.mliap.pytorch.ace.Ta06A b/examples/mliap/ace/Ta_example/in.mliap.pytorch.ace.Ta06A
new file mode 100644
index 0000000000..1f70422745
--- /dev/null
+++ b/examples/mliap/ace/Ta_example/in.mliap.pytorch.ace.Ta06A
@@ -0,0 +1,53 @@
+# Demonstrate MLIAP/PyTorch interface to linear SNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary        p p p
+
+lattice         bcc $a
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
+
+mass 1 180.88
+
+# choose potential
+
+include Ta06A.ace.pytorch.mliap
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+
diff --git a/examples/mliap/ace/Ta_example/in.numdiff b/examples/mliap/ace/Ta_example/in.numdiff
new file mode 100644
index 0000000000..05c47d8547
--- /dev/null
+++ b/examples/mliap/ace/Ta_example/in.numdiff
@@ -0,0 +1,72 @@
+# Demonstrate MLIAP/PyTorch interface to linear SNAP potential
+
+# Initialize simulation
+
+# Initialize simulation
+variable    nthermo index 10    # thermo output interval 
+variable    ndump index 10     # dump output interval
+variable    fdelta index 1.0e-4 # displacement size
+variable    vdelta index 1.0e-6 # strain size for numdiff/virial
+variable    bdelta index 1.0e-8 # strain size for numdiff Born matrix
+variable    temp index 10.0     # temperature
+variable    nugget equal 1.0e-6 # regularization for relerr
+
+variable nsteps index 100
+units           metal
+atom_modify     map yes
+
+variable nrep equal 1
+variable a equal 3.316
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary        p p p
+
+lattice         bcc $a
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
+
+mass 1 180.88
+
+# choose potential
+
+include Ta06A.ace.pytorch.mliap
+
+# Set up NVE run
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+
+fix          numforce all numdiff ${nthermo} ${fdelta}
+variable     ferrx atom f_numforce[1]-fx
+variable     ferry atom f_numforce[2]-fy
+variable     ferrz atom f_numforce[3]-fz
+variable     ferrsq atom v_ferrx^2+v_ferry^2+v_ferrz^2
+compute      faverrsq all reduce ave v_ferrsq
+variable     fsq atom fx^2+fy^2+fz^2
+compute      favsq all reduce ave v_fsq
+variable     frelerr equal sqrt(c_faverrsq/(c_favsq+${nugget}))
+dump errors  all custom ${ndump} force_error.dump v_ferrx v_ferry v_ferrz
+
+thermo_style    custom step temp v_frelerr
+
+run             ${nsteps}
+
+
diff --git a/examples/mliap/ace/Ta_example/numerical_diff_reference/force_error.dump b/examples/mliap/ace/Ta_example/numerical_diff_reference/force_error.dump
new file mode 100644
index 0000000000..b097c187da
--- /dev/null
+++ b/examples/mliap/ace/Ta_example/numerical_diff_reference/force_error.dump
@@ -0,0 +1,234 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+108
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.6073999999999998e+01
+0.0000000000000000e+00 1.6073999999999998e+01
+0.0000000000000000e+00 1.6073999999999998e+01
+ITEM: ATOMS v_ferrx v_ferry v_ferrz
+-1.70003e-16 -1.70003e-16 4.44072e-12
+6.93889e-17 -1.5786e-16 4.44074e-12
+0 -1.85615e-16 4.44071e-12
+0 0 4.44075e-12
+-1.9082e-16 -4.33681e-19 4.44073e-12
+2.80158e-16 0 4.44072e-12
+-1.5786e-16 6.93889e-17 4.44073e-12
+4.98733e-17 5.0307e-17 4.44075e-12
+0 1.05384e-16 4.44072e-12
+0 -1.9082e-16 4.44073e-12
+-1.39212e-16 -1.39645e-16 4.44072e-12
+2.43295e-16 -1.62197e-16 4.4407e-12
+-1.85615e-16 0 4.44071e-12
+1.04951e-16 0 4.44072e-12
+0 0 4.44069e-12
+0 2.7929e-16 4.44072e-12
+-1.6263e-16 2.43295e-16 -1.89085e-16
+2.60209e-16 2.59341e-16 -2.01228e-16
+0 -4.44103e-12 -4.44089e-12
+-1.9082e-16 -4.44105e-12 -4.44089e-12
+2.80158e-16 -4.44106e-12 -4.44089e-12
+-1.38778e-16 0 -4.44089e-12
+6.245e-17 4.33681e-19 -4.44089e-12
+0 0 -4.44089e-12
+0 6.245e-17 -4.44089e-12
+-1.67401e-16 6.54858e-17 -4.44089e-12
+2.63678e-16 8.54351e-17 -4.44089e-12
+-1.5786e-16 -1.9082e-16 -4.44089e-12
+6.59195e-17 -1.66967e-16 -4.44089e-12
+0 -1.71304e-16 -4.44089e-12
+0 0 -4.44089e-12
+-1.7087e-16 0 -4.44089e-12
+4.44113e-12 4.44089e-12 4.44089e-12
+4.44072e-12 4.44117e-12 4.44089e-12
+-4.44081e-12 4.44116e-12 4.44089e-12
+0 4.44113e-12 4.44089e-12
+-1.5786e-16 -1.5786e-16 4.44096e-12
+4.98733e-17 -1.45717e-16 4.44094e-12
+0 -1.73472e-16 4.441e-12
+0 0 8.88185e-12
+-1.67401e-16 -4.33681e-19 8.88185e-12
+2.63678e-16 4.33681e-19 8.88187e-12
+-1.45717e-16 4.98733e-17 8.88183e-12
+3.03577e-17 3.07913e-17 8.88181e-12
+0 8.54351e-17 8.88187e-12
+0 -1.66533e-16 8.88185e-12
+-1.15359e-16 -1.14492e-16 8.88185e-12
+2.27249e-16 -1.39645e-16 8.88187e-12
+-1.73472e-16 4.44089e-12 1.04951e-16
+8.54351e-17 4.44089e-12 4.44098e-12
+0 4.44089e-12 4.44103e-12
+0 2.62811e-16 8.54351e-17
+-1.39212e-16 2.28116e-16 8.84709e-17
+2.43729e-16 2.43295e-16 1.0842e-16
+0 4.44073e-12 -1.91253e-16
+-1.39212e-16 4.44072e-12 -1.40079e-16
+2.43295e-16 4.4407e-12 -1.6263e-16
+-1.5786e-16 4.33681e-19 -1.90386e-16
+6.59195e-17 0 -1.68268e-16
+0 -4.33681e-19 -1.72605e-16
+4.33681e-19 6.63532e-17 -1.68268e-16
+-1.15359e-16 6.93889e-17 -1.16226e-16
+2.27249e-16 8.89046e-17 -1.4138e-16
+-1.76942e-16 -1.39212e-16 -1.38344e-16
+6.93889e-17 -1.15359e-16 -1.16226e-16
+0 -1.19696e-16 -1.18829e-16
+-4.33681e-19 0 -1.72605e-16
+-1.19696e-16 -8.88178e-12 -4.44101e-12
+2.02963e-16 -8.88178e-12 -4.44104e-12
+-1.89085e-16 -4.44065e-12 -4.44106e-12
+8.89046e-17 -4.44067e-12 -8.88193e-12
+-4.44089e-12 -4.44069e-12 -4.44104e-12
+-1.85615e-16 4.44071e-12 -8.88178e-12
+1.04951e-16 4.44072e-12 -8.88178e-12
+0 4.44069e-12 -8.88178e-12
+0 0 -8.88179e-12
+-1.7087e-16 -4.33681e-19 -8.88178e-12
+2.38524e-16 0 -8.88179e-12
+-1.73472e-16 1.04951e-16 -8.88178e-12
+8.54351e-17 8.54351e-17 -8.88179e-12
+0 1.39645e-16 -8.88179e-12
+0 -1.7087e-16 -8.88178e-12
+-1.19262e-16 -4.44101e-12 -8.88178e-12
+2.02963e-16 -4.44103e-12 -8.88178e-12
+4.44069e-12 -4.44089e-12 -4.44089e-12
+-4.44075e-12 -4.44089e-12 -4.44089e-12
+0 -4.44089e-12 -4.44089e-12
+0 4.44113e-12 -4.44089e-12
+-1.42681e-16 4.4411e-12 -4.44089e-12
+2.2031e-16 4.44111e-12 -4.44089e-12
+0 -1.70003e-16 2.78857e-16
+-1.6263e-16 -1.89085e-16 2.43729e-16
+2.58474e-16 -2.01228e-16 2.59341e-16
+-1.70003e-16 0 2.78857e-16
+8.54351e-17 4.33681e-19 2.64112e-16
+0 0 2.39392e-16
+0 8.50015e-17 2.62377e-16
+-1.39212e-16 8.89046e-17 2.26815e-16
+2.43729e-16 1.0842e-16 2.43729e-16
+-1.89085e-16 -1.6263e-16 2.43729e-16
+8.89046e-17 -1.39212e-16 2.26815e-16
+0 -1.42681e-16 2.04697e-16
+0 0 2.39392e-16
+-1.42681e-16 0 2.04697e-16
+2.18575e-16 0 2.19009e-16
+-2.01228e-16 2.59341e-16 2.59341e-16
+1.0842e-16 2.43729e-16 2.43729e-16
+0 2.18575e-16 2.19009e-16
+ITEM: TIMESTEP
+500
+ITEM: NUMBER OF ATOMS
+108
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.6073999999999998e+01
+0.0000000000000000e+00 1.6073999999999998e+01
+0.0000000000000000e+00 1.6073999999999998e+01
+ITEM: ATOMS v_ferrx v_ferry v_ferrz
+-1.3776e-10 2.47272e-10 -3.28864e-10
+-2.41697e-10 1.01804e-10 5.23161e-11
+1.05049e-10 -2.15415e-10 -8.92249e-11
+-5.67845e-11 -1.42956e-10 2.87984e-10
+-1.89563e-10 2.33915e-11 1.77797e-10
+5.64386e-12 -1.40725e-10 2.11666e-10
+1.79474e-10 5.26194e-11 7.01598e-11
+-1.26354e-10 1.60715e-11 -1.16155e-10
+1.88433e-10 7.20246e-11 6.80476e-11
+9.5471e-11 -2.07041e-10 5.19479e-11
+2.38244e-11 1.825e-10 -2.83878e-10
+-1.5185e-10 1.84394e-10 -7.86389e-11
+-8.81272e-11 1.62343e-11 9.85176e-11
+8.94604e-11 -1.65739e-12 1.28668e-10
+1.54379e-10 -1.79534e-10 2.66559e-10
+9.45847e-11 -5.87442e-11 1.55227e-10
+1.15658e-10 -1.60218e-10 1.21751e-11
+-2.80168e-10 9.90372e-11 -1.27114e-10
+1.11145e-10 5.18136e-11 -3.0418e-11
+-9.83397e-11 1.73196e-10 1.15687e-10
+-5.74285e-11 2.51531e-11 9.7697e-12
+1.42362e-10 -9.5646e-11 -1.73654e-10
+-7.39821e-11 -3.20981e-11 -1.78449e-10
+-2.51951e-10 -1.15197e-10 8.82936e-11
+3.35573e-10 -2.75032e-10 -3.1707e-10
+1.22688e-10 -2.27996e-10 1.47766e-10
+-1.37771e-10 5.33214e-12 -5.85577e-11
+-1.70622e-10 3.12829e-10 -1.08447e-11
+-1.73536e-10 -1.02976e-10 7.83582e-11
+-6.68286e-12 -8.49568e-11 6.82726e-11
+-1.7133e-11 3.19051e-10 -2.68584e-10
+2.23857e-10 8.36696e-11 -5.43273e-11
+-6.24681e-12 7.01483e-12 -1.35879e-10
+2.33202e-10 -2.00896e-10 2.73521e-10
+-1.31892e-10 6.05411e-11 3.54368e-11
+1.6424e-10 -2.71671e-10 -5.86501e-11
+-1.39463e-11 -5.81513e-11 -3.01565e-10
+-6.34934e-12 -2.72284e-11 1.14104e-10
+1.12429e-10 -2.01987e-10 -2.18914e-10
+8.71607e-11 5.52618e-11 -4.93286e-11
+-2.18783e-10 -3.32576e-11 -2.89466e-10
+-1.67884e-11 -8.16377e-11 9.96883e-11
+-3.33057e-10 -1.66266e-10 2.67318e-10
+-5.82787e-11 6.04089e-11 6.6292e-11
+1.91093e-11 2.3181e-10 -1.96098e-10
+5.11125e-11 1.12249e-10 3.87786e-10
+9.09899e-11 -1.57395e-10 -3.16673e-10
+-1.46917e-10 -8.38336e-11 1.12849e-10
+9.48542e-12 -9.77006e-11 -1.52892e-10
+-8.43689e-11 1.94004e-10 1.03202e-10
+1.38461e-10 1.19281e-10 -5.49165e-11
+4.62478e-11 9.47571e-11 -2.00772e-11
+-2.93004e-11 2.99581e-11 1.06484e-10
+-2.49249e-10 1.32561e-11 -9.25232e-11
+1.68231e-10 -2.38684e-11 -1.64172e-10
+-2.3154e-10 -1.6209e-10 -1.54156e-10
+-7.44595e-11 8.23192e-11 1.09241e-10
+-8.66415e-11 1.92223e-10 1.68339e-10
+-7.12903e-12 -3.91225e-11 -1.46808e-10
+2.81078e-10 2.09221e-10 5.19054e-10
+1.33327e-10 2.87604e-10 1.85848e-10
+-1.77755e-10 -6.877e-11 1.23268e-10
+6.54644e-13 -1.84329e-11 -6.09743e-11
+3.02108e-10 5.19683e-11 3.13886e-10
+-1.66554e-10 -2.36886e-10 2.83899e-10
+4.30115e-10 6.74615e-11 2.07986e-10
+2.76612e-11 -2.24249e-10 -2.59811e-10
+-3.65799e-12 4.70878e-11 7.68043e-11
+9.82275e-11 -3.51711e-10 6.80762e-11
+-3.68015e-11 3.30873e-12 1.40977e-10
+-2.32046e-10 2.97306e-11 -2.27689e-10
+-2.04805e-10 1.72586e-10 -1.67954e-10
+-3.9955e-10 2.92143e-10 4.21952e-11
+8.50465e-11 -8.00231e-11 1.11889e-12
+1.96812e-10 1.92032e-10 1.05057e-10
+-1.12763e-10 3.7697e-10 -3.3687e-11
+1.98275e-10 3.73163e-10 3.62537e-11
+-5.24916e-11 -1.05259e-10 -2.60468e-10
+1.17582e-11 3.79021e-11 -1.22134e-10
+-1.22277e-11 1.49988e-10 8.18378e-11
+1.09992e-10 -2.9566e-10 -1.14248e-10
+-1.50336e-10 -9.98117e-11 -5.42109e-10
+-2.48108e-10 3.93239e-11 -2.61267e-10
+-1.91012e-10 -3.2863e-11 -2.8852e-10
+-1.54055e-10 -9.63702e-12 1.39615e-10
+8.58463e-11 1.00663e-10 1.28437e-10
+9.69413e-11 -4.0911e-11 1.61141e-10
+2.3482e-10 -7.52639e-11 -3.10965e-11
+6.72632e-11 3.32637e-11 1.44226e-10
+2.09652e-10 -9.75756e-12 4.6282e-11
+-2.18177e-10 -4.11436e-11 3.03962e-10
+8.21879e-12 -7.75314e-11 4.52972e-11
+1.85027e-11 -1.42285e-10 8.0357e-11
+1.8043e-10 -3.69802e-10 -1.85688e-10
+1.51044e-10 1.85886e-10 -1.21116e-10
+-3.83219e-11 -6.44858e-11 -2.28935e-10
+2.43517e-10 -8.0455e-11 -1.83719e-11
+-2.93897e-10 -9.12731e-11 -1.7552e-10
+-1.85963e-10 2.3358e-10 -1.2909e-10
+3.62023e-11 9.03903e-11 5.6199e-11
+3.06953e-10 -2.85687e-10 2.32101e-10
+3.24893e-10 3.94381e-11 1.91749e-10
+-4.38448e-11 1.8545e-10 -2.72547e-11
+-1.38376e-10 6.95532e-11 1.42392e-10
+7.23818e-11 1.65909e-12 -3.54841e-11
+-1.47706e-10 -6.05487e-11 8.23716e-11
+8.60403e-11 -1.08309e-10 -1.21542e-10
+2.60305e-11 6.84718e-11 -2.40918e-11
diff --git a/examples/mliap/ace/Ta_example/numerical_diff_reference/in.numdiff b/examples/mliap/ace/Ta_example/numerical_diff_reference/in.numdiff
new file mode 100644
index 0000000000..05c47d8547
--- /dev/null
+++ b/examples/mliap/ace/Ta_example/numerical_diff_reference/in.numdiff
@@ -0,0 +1,72 @@
+# Demonstrate MLIAP/PyTorch interface to linear SNAP potential
+
+# Initialize simulation
+
+# Initialize simulation
+variable    nthermo index 10    # thermo output interval 
+variable    ndump index 10     # dump output interval
+variable    fdelta index 1.0e-4 # displacement size
+variable    vdelta index 1.0e-6 # strain size for numdiff/virial
+variable    bdelta index 1.0e-8 # strain size for numdiff Born matrix
+variable    temp index 10.0     # temperature
+variable    nugget equal 1.0e-6 # regularization for relerr
+
+variable nsteps index 100
+units           metal
+atom_modify     map yes
+
+variable nrep equal 1
+variable a equal 3.316
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary        p p p
+
+lattice         bcc $a
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
+
+mass 1 180.88
+
+# choose potential
+
+include Ta06A.ace.pytorch.mliap
+
+# Set up NVE run
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+
+fix          numforce all numdiff ${nthermo} ${fdelta}
+variable     ferrx atom f_numforce[1]-fx
+variable     ferry atom f_numforce[2]-fy
+variable     ferrz atom f_numforce[3]-fz
+variable     ferrsq atom v_ferrx^2+v_ferry^2+v_ferrz^2
+compute      faverrsq all reduce ave v_ferrsq
+variable     fsq atom fx^2+fy^2+fz^2
+compute      favsq all reduce ave v_fsq
+variable     frelerr equal sqrt(c_faverrsq/(c_favsq+${nugget}))
+dump errors  all custom ${ndump} force_error.dump v_ferrx v_ferry v_ferrz
+
+thermo_style    custom step temp v_frelerr
+
+run             ${nsteps}
+
+
diff --git a/examples/mliap/ace/multielement_compute/coupling_coefficients.yace b/examples/mliap/ace/multielement_compute/coupling_coefficients.yace
new file mode 100644
index 0000000000..2953222216
--- /dev/null
+++ b/examples/mliap/ace/multielement_compute/coupling_coefficients.yace
@@ -0,0 +1,294 @@
+elements: [H, N, O] 
+E0: [0.000000, 0.000000, 0.000000] 
+deltaSplineBins: 0.001000 
+embeddings:
+  0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
+  1: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
+  2: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
+bonds:
+  [0, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.0, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [0, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [0, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [1, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [1, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 4.4, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [1, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [2, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [2, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [2, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+functions:
+  0:
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
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+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [2, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+  1:
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
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+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
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+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
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+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
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+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
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+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
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+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+  2:
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 1], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [2, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
diff --git a/examples/mliap/ace/multielement_compute/in.mliap.ace.compute b/examples/mliap/ace/multielement_compute/in.mliap.ace.compute
new file mode 100644
index 0000000000..40000b5493
--- /dev/null
+++ b/examples/mliap/ace/multielement_compute/in.mliap.ace.compute
@@ -0,0 +1,25 @@
+#info all out log
+units  metal
+atom_style  atomic
+boundary    p p p
+atom_modify    map hash
+read_data  latte_cell_0.data
+mass  1 1.00
+mass  2 14.00
+mass  3 15.999
+
+pair_style     zero 5.7
+pair_coeff     * *
+
+
+compute   	ace all mliap descriptor ace coupling_coefficients.yace model linear gradgradflag 1
+
+thermo 1
+thermo_style  custom step c_ace[1][1]
+thermo_modify   norm no
+
+fix             pc all ave/time 1 1 1 c_ace[*] file desc_out.dat  mode vector
+
+
+run 0
+
diff --git a/src/ML-IAP/compute_mliap.cpp b/src/ML-IAP/compute_mliap.cpp
index 4fa88abad1..1f858b608b 100644
--- a/src/ML-IAP/compute_mliap.cpp
+++ b/src/ML-IAP/compute_mliap.cpp
@@ -23,6 +23,7 @@
 #include "mliap_model_quadratic.h"
 #include "mliap_descriptor_snap.h"
 #include "mliap_descriptor_so3.h"
+#include "mliap_descriptor_ace.h"
 #ifdef MLIAP_PYTHON
 #include "mliap_model_python.h"
 #endif
@@ -94,6 +95,10 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) :
         if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
         descriptor = new MLIAPDescriptorSO3(lmp,arg[iarg+2]);
         iarg += 3;
+      } else if (strcmp(arg[iarg+1],"ace") == 0) {
+        if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
+        descriptor = new MLIAPDescriptorACE(lmp,arg[iarg+2]);
+        iarg += 3;
       } else error->all(FLERR,"Illegal compute mliap command");
       descriptorflag = 1;
     } else if (strcmp(arg[iarg],"gradgradflag") == 0) {
diff --git a/src/ML-IAP/mliap_data.cpp b/src/ML-IAP/mliap_data.cpp
index b40fefd3ba..bc29ad9004 100644
--- a/src/ML-IAP/mliap_data.cpp
+++ b/src/ML-IAP/mliap_data.cpp
@@ -33,7 +33,7 @@ MLIAPData::MLIAPData(LAMMPS *lmp, int gradgradflag_in, int *map_in, class MLIAPM
     gamma(nullptr), gamma_row_index(nullptr), gamma_col_index(nullptr), egradient(nullptr),
     numneighs(nullptr), iatoms(nullptr), ielems(nullptr), pair_i(nullptr), jatoms(nullptr),
     jelems(nullptr), elems(nullptr), rij(nullptr), graddesc(nullptr), model(nullptr),
-    descriptor(nullptr), list(nullptr)
+    descriptor(nullptr), list(nullptr), itypes(nullptr), ix(nullptr), cpy_frstngh(nullptr)
 {
   gradgradflag = gradgradflag_in;
   map = map_in;
@@ -84,8 +84,11 @@ MLIAPData::~MLIAPData()
   memory->destroy(iatoms);
   memory->destroy(pair_i);
   memory->destroy(ielems);
+  memory->destroy(itypes);
+  memory->destroy(ix);
   memory->destroy(numneighs);
   memory->destroy(jatoms);
+  memory->destroy(cpy_frstngh);
   memory->destroy(jelems);
   memory->destroy(elems);
   memory->destroy(rij);
@@ -183,6 +186,7 @@ void MLIAPData::generate_neighdata(NeighList *list_in, int eflag_in, int vflag_i
       int jtype = type[j];
       const int jelem = map[jtype];
 
+      cpy_frstngh[ii][jj] = firstneigh[i][jj];
       if (rsq < descriptor->cutsq[ielem][jelem]) {
         pair_i[ij] = i;
         jatoms[ij] = j;
@@ -196,6 +200,7 @@ void MLIAPData::generate_neighdata(NeighList *list_in, int eflag_in, int vflag_i
     }
     iatoms[ii] = i;
     ielems[ii] = ielem;
+    itypes[ii] = itype;
     numneighs[ii] = ninside;
     npairs += ninside;
   }
@@ -222,6 +227,8 @@ void MLIAPData::grow_neigharrays()
   if (natomneigh_max < natomneigh) {
     memory->grow(iatoms, natomneigh, "MLIAPData:iatoms");
     memory->grow(ielems, natomneigh, "MLIAPData:ielems");
+    memory->grow(itypes, natomneigh, "MLIAPData:itypes");
+    memory->grow(ix, natomneigh, 3, "MLIAPData:ix");
     memory->grow(numneighs, natomneigh, "MLIAPData:numneighs");
     natomneigh_max = natomneigh;
   }
@@ -241,6 +248,9 @@ void MLIAPData::grow_neigharrays()
     const double xtmp = x[i][0];
     const double ytmp = x[i][1];
     const double ztmp = x[i][2];
+    ix[i][0] = x[i][0];
+    ix[i][1] = x[i][1];
+    ix[i][2] = x[i][2];
     const int itype = type[i];
     const int ielem = map[itype];
 
@@ -265,6 +275,7 @@ void MLIAPData::grow_neigharrays()
   if (nneigh_max < nneigh) {
     memory->grow(pair_i, nneigh, "MLIAPData:pair_i");
     memory->grow(jatoms, nneigh, "MLIAPData:jatoms");
+    memory->grow(cpy_frstngh, natomneigh, nneigh, "MLIAPData:cpy_frstngh");
     memory->grow(jelems, nneigh, "MLIAPData:jelems");
     memory->grow(rij, nneigh, 3, "MLIAPData:rij");
     if (gradgradflag == 0) memory->grow(graddesc, nneigh, ndescriptors, 3, "MLIAPData:graddesc");
@@ -292,12 +303,15 @@ double MLIAPData::memory_usage()
 
   bytes += (double) natomneigh_max * sizeof(int);    // iatoms
   bytes += (double) natomneigh_max * sizeof(int);    // ielems
+  bytes += (double) natomneigh_max * sizeof(int);    // itypes
+  bytes += (double) natomneigh_max * 3 * sizeof(int);// ix
   bytes += (double) natomneigh_max * sizeof(int);    // numneighs
 
-  bytes += (double) nneigh_max * sizeof(int);           // pair_i
-  bytes += (double) nneigh_max * sizeof(int);           // jatoms
-  bytes += (double) nneigh_max * sizeof(int);           // jelems
-  bytes += (double) nneigh_max * 3 * sizeof(double);    // rij"
+  bytes += (double) nneigh_max * sizeof(int);                 // pair_i
+  bytes += (double) nneigh_max * sizeof(int);                 // jatoms
+  bytes += (double) nneigh_max * sizeof(int);                 // jelems
+  bytes += (double) nneigh_max * natomneigh_max * sizeof(int);// cpy_frstngh
+  bytes += (double) nneigh_max * 3 * sizeof(double);          // rij"
 
   if (gradgradflag == 0)
     bytes += (double) nneigh_max * ndescriptors * 3 * sizeof(double);    // graddesc
diff --git a/src/ML-IAP/mliap_data.h b/src/ML-IAP/mliap_data.h
index 9746b4da5e..6dfc0ec9b6 100644
--- a/src/ML-IAP/mliap_data.h
+++ b/src/ML-IAP/mliap_data.h
@@ -67,12 +67,15 @@ class MLIAPData : protected Pointers {
   int *numneighs;                // neighbors count for each atom
   int *iatoms;                   // index of each atom
   int *ielems;                   // element of each atom
+  int *itypes;                   // LAMMPS type of each atom for external evaluators
   int nneigh_max;                // number of ij neighbors allocated
   int npairs;                    // number of ij neighbor pairs
   int *pair_i;                   // index of each i atom for each ij pair
   int *jatoms;                   // index of each neighbor
   int *jelems;                   // element of each neighbor
   int *elems;                    // element of each atom in or not in the neighborlist
+  int **cpy_frstngh;             // index of each neighbor for external evaluators
+  double **ix;                   // neighbor positions for external evaluators
   double **rij;                  // distance vector of each neighbor
   double ***graddesc;            // descriptor gradient w.r.t. each neighbor
   int eflag;                     // indicates if energy is needed
diff --git a/src/ML-IAP/mliap_descriptor.h b/src/ML-IAP/mliap_descriptor.h
index 7f05c6804a..6d66356960 100644
--- a/src/ML-IAP/mliap_descriptor.h
+++ b/src/ML-IAP/mliap_descriptor.h
@@ -31,6 +31,7 @@ class MLIAPDescriptor : virtual protected Pointers {
 
   int ndescriptors;     // number of descriptors
   int nelements;        // # of unique elements
+  int allocated_elements; // is the element array allocated
   char **elements;      // names of unique elements
   double **cutsq;       // nelem x nelem rcutsq values
   double **cutghost;    // cutoff for each ghost pair
diff --git a/src/ML-IAP/mliap_descriptor_ace.cpp b/src/ML-IAP/mliap_descriptor_ace.cpp
new file mode 100644
index 0000000000..f89b5c2fd6
--- /dev/null
+++ b/src/ML-IAP/mliap_descriptor_ace.cpp
@@ -0,0 +1,447 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: James Goff (SNL)
+------------------------------------------------------------------------- */
+
+#include "mliap_descriptor_ace.h"
+
+#include "ace-evaluator/ace_evaluator.h"
+#include "ace-evaluator/ace_c_basis.h"
+#include "ace-evaluator/ace_abstract_basis.h"
+#include "ace-evaluator/ace_types.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "memory.h"
+#include "mliap_data.h"
+#include "neigh_list.h"
+#include "pair_mliap.h"
+#include "tokenizer.h"
+
+#include <cmath>
+#include <cstring>
+#include <typeinfo>
+//#include <map>
+
+namespace LAMMPS_NS {
+struct ACE_ML_impl {
+  ACE_ML_impl() : basis_set(nullptr), ace(nullptr) {}
+  ~ACE_ML_impl()
+  {
+    delete basis_set;
+    delete ace;
+  }
+  ACECTildeBasisSet *basis_set;
+  ACECTildeEvaluator *ace;
+};
+}
+
+
+using namespace LAMMPS_NS;
+
+#define MAXLINE 1024
+#define MAXWORD 3
+
+/* ---------------------------------------------------------------------- */
+
+MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Pointers(_lmp),  MLIAPDescriptor(_lmp)
+{
+
+  acemlimpl = new ACE_ML_impl;
+  int ntypes = atom->ntypes;
+  allocated_elements = 0;
+  //read in file with CG coefficients or c_tilde coefficients
+  //auto coeff_file_name = utils::get_potential_file_path(yacefilename);
+  //char*  ctilde_file_name = yacefilename;
+  //ctilde_file = *ctilde_file_name
+  delete acemlimpl -> basis_set;
+  //acemlimpl -> basis_set = new ACECTildeBasisSet(ctilde_file);
+  //acemlimpl -> basis_set = new ACECTildeBasisSet(&ctilde_file_name);
+  acemlimpl -> basis_set = new ACECTildeBasisSet("coupling_coefficients.yace");
+  //ntypes = acemlimpl -> basis_set->nelements;
+  int tot_num = 0;
+  for (int mu = 0; mu <  ntypes; mu++) {
+    if ( max_num < acemlimpl -> basis_set->total_basis_size_rank1[mu] + acemlimpl ->basis_set->total_basis_size[mu]) {
+      max_num = acemlimpl -> basis_set->total_basis_size_rank1[mu] + acemlimpl ->basis_set->total_basis_size[mu];
+    }
+    tot_num += acemlimpl -> basis_set->total_basis_size_rank1[mu] + acemlimpl ->basis_set->total_basis_size[mu];
+  }
+
+  ndescriptors = max_num; //n_r1 + n_rp;
+  nelements = acemlimpl -> basis_set ->nelements;
+
+  memory->destroy(cutsq);
+  
+  if (allocated_elements) {
+    for (int iielem = 0; iielem < nelements; iielem++) delete[] elements[iielem];
+    delete[] elements;
+    allocated_elements = 0;
+  } else if (not allocated_elements) {
+    elements = new char * [nelements];
+    for (int iielem = 0; iielem < nelements; iielem ++){
+      elements[iielem] = utils::strdup(acemlimpl->basis_set->elements_name[iielem]);
+    }
+    allocated_elements = 1;
+  }
+  
+  memory->create(cutsq,ntypes+1,ntypes+1,"mliap/descriptor/ace:cutsq");
+  float icmax = 0.0;
+  float icuti, icutj;
+  for (int mui = 0; mui < acemlimpl -> basis_set ->nelements; mui++) {
+    icuti = acemlimpl -> basis_set->radial_functions->cut(mui, mui); 
+    if (icuti > icmax) icmax = icuti;
+    for (int muj = mui+1; muj < acemlimpl -> basis_set ->nelements; muj++) {
+      icutj = acemlimpl -> basis_set->radial_functions->cut(mui, muj);
+      if (icutj > icmax) icmax = icutj;
+    }
+  }
+  float cutmax = 0.0;
+  float cuti,cutj;
+  float cutfac = 1.0;
+  for (int mui = 0; mui < acemlimpl -> basis_set ->nelements; mui++) {
+    cuti = acemlimpl -> basis_set->radial_functions->cut(mui, mui);
+    if (cuti > cutmax) cutmax = cuti;
+    
+    cutsq[mui][mui] = ((2*cuti*cutfac)*(2*cuti*cutfac));
+    for (int muj = mui + 1; muj < ntypes; muj++) {
+      cutj = acemlimpl -> basis_set->radial_functions->cut(mui, muj);
+      cutsq[mui][muj] = cutsq[muj][mui] = ((2*cuti *cutfac)*(2*cutj*cutfac));
+    }
+  }
+
+}
+
+
+void MLIAPDescriptorACE::allocate()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+MLIAPDescriptorACE::~MLIAPDescriptorACE()
+{
+  delete acemlimpl;
+  if (allocated) {
+    memory->destroy(cutsq);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute descriptors for each atom
+   ---------------------------------------------------------------------- */
+
+void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data)
+{
+  int max_jnum = -1;
+  int nei = 0;
+  int jtmp =0;
+  int ntypes = atom->ntypes;
+  for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) {
+    int itmp = data->iatoms[iitmp];
+    jtmp = data->numneighs[iitmp];
+    nei = nei + jtmp;
+    if (jtmp > max_jnum){
+      max_jnum = jtmp;
+    }
+  }
+  delete acemlimpl -> basis_set;
+  acemlimpl -> basis_set = new ACECTildeBasisSet("coupling_coefficients.yace");
+
+
+  for (int ii = 0; ii < data->nlistatoms; ii++) {
+    const int i = data->iatoms[ii];
+    const int ielemx = data->ielems[ii];
+    const int jnum = data->numneighs[ii];
+    int elem_offset = ndescriptors * ielemx; //data->ielems[ii];
+
+    delete acemlimpl -> ace;
+    acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set);
+    acemlimpl -> ace->compute_projections = 1;
+    acemlimpl -> ace->compute_b_grad = 1;
+
+    acemlimpl -> ace->element_type_mapping.init(ntypes+1);
+    for (int ik = 1; ik <= ntypes; ik++) {
+      for(int mu = 0; mu < ntypes; mu++){
+        if (mu != -1) {
+          if (mu == ik - 1) {
+            acemlimpl -> ace->element_type_mapping(ik) = mu;
+          }
+        }
+      }
+    }
+    
+    
+    acemlimpl -> ace->resize_neighbours_cache(jnum);
+    acemlimpl -> ace->compute_atom(ii, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]);
+    for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++){
+      data->descriptors[ii][icoeff] = acemlimpl -> ace -> projections(icoeff);
+    }
+  
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute forces for each atom
+   ---------------------------------------------------------------------- */
+
+void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
+{
+  double fij[3];
+  double **f = atom->f;
+  int ij = 0;
+
+  int max_jnum = -1;
+  int nei = 0;
+  int jtmp =0;
+  int ntypes = atom->ntypes;
+  for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) {
+    //int itmp = ilist[iitmp];
+    int itmp = data->iatoms[iitmp];
+    jtmp = data->numneighs[iitmp];
+    nei = nei + jtmp;
+    if (jtmp > max_jnum){
+      max_jnum = jtmp;
+    }
+  }
+
+  // BEGIN force loop
+  for (int ii = 0; ii < data->nlistatoms; ii++) {
+    const int i = data->iatoms[ii];
+    const int ielem = data->ielems[ii];
+    int elem_offset = max_num * ielem;
+    delete acemlimpl -> ace;
+    acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set);
+    acemlimpl -> ace->compute_projections = 1;
+    acemlimpl -> ace->compute_b_grad = 1;
+    acemlimpl -> ace->element_type_mapping.init(ntypes+1);
+    for (int ik = 1; ik <= ntypes; ik++) {
+      for(int mu = 0; mu < acemlimpl -> basis_set ->nelements; mu++){
+        if (mu != -1) {
+          if (mu == ik - 1) {
+            acemlimpl -> ace->element_type_mapping(ik) = mu;
+          }
+        }
+      }
+    }
+
+
+    const int jnum = data->numneighs[ii];
+    acemlimpl -> ace->resize_neighbours_cache(jnum);
+    acemlimpl -> ace->compute_atom(ii, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]);
+    int ij0 = ij;
+    int ninside = 0;
+    for (int jj = 0; jj < jnum; jj++) {
+      ninside++;
+      ij++;
+    }
+
+    ij = ij0;
+    const int* const jlist = data->cpy_frstngh[ii];
+    double **x = atom->x;
+    const double xtmp = x[i][0];
+    const double ytmp = x[i][1];
+    const double ztmp = x[i][2];
+
+    for (int jj = 0; jj < jnum; jj++) {
+      const int j = jlist[jj];
+      for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) {
+        DOUBLE_TYPE fx_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,0)*data->betas[ii][iicoeff];
+        DOUBLE_TYPE fy_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,1)*data->betas[ii][iicoeff];
+        DOUBLE_TYPE fz_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,2)*data->betas[ii][iicoeff];
+        // add force contribution from each descriptor
+        f[i][0] += fx_dB;
+        f[i][1] += fy_dB;
+        f[i][2] += fz_dB;
+        f[j][0] -= fx_dB;
+        f[j][1] -= fy_dB;
+        f[j][2] -= fz_dB;
+      }
+      //xi = atom-
+      const double delx = x[j][0] - xtmp;
+      const double dely = x[j][1] - ytmp;
+      const double delz = x[j][2] - ztmp;
+      double rij_tmp[3] = {delx,dely,delz};
+      if (data->vflag) data->pairmliap->v_tally(i, j, fij, rij_tmp);
+      ij++;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate gradients of forces w.r.t. parameters
+   ---------------------------------------------------------------------- */
+
+void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data)
+{
+  int ij = 0;
+  int ntypes = atom->ntypes;
+
+  int max_jnum = -1;
+  int nei = 0;
+  int jtmp =0;
+  for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) {
+    int itmp = data->iatoms[iitmp];
+    jtmp = data->numneighs[iitmp];
+    nei = nei + jtmp;
+    if (jtmp > max_jnum){
+      max_jnum = jtmp;
+    }
+  }
+
+  for (int ii = 0; ii < data->nlistatoms; ii++) {
+    const int i = data->iatoms[ii];
+    const int ielem = data->ielems[ii];
+    delete acemlimpl -> ace;
+    acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set);
+    acemlimpl -> ace->compute_projections = 1;
+    acemlimpl -> ace->compute_b_grad = 1;
+    int n_r1, n_rp = 0;
+    n_r1 = acemlimpl -> basis_set->total_basis_size_rank1[0];
+    n_rp = acemlimpl -> basis_set->total_basis_size[0];
+
+    acemlimpl -> ace->element_type_mapping.init(ntypes+1);
+    for (int ik = 1; ik <= ntypes; ik++) {
+      for(int mu = 0; mu < acemlimpl -> basis_set ->nelements; mu++){
+        if (mu != -1) {
+          if (mu == ik - 1) {
+            acemlimpl -> ace->element_type_mapping(ik) = mu;
+          }
+        }
+      }
+    }
+
+
+
+    const int jnum = data->numneighs[ii];
+    const int* const jlist = data->cpy_frstngh[ii];
+    acemlimpl -> ace->resize_neighbours_cache(jnum);
+    acemlimpl -> ace->compute_atom(ii, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]);
+    for (int jj = 0; jj < jnum; jj++) {
+      const int jt = data->jatoms[ij];
+      const int jtt = data->jatoms[jj];
+      const int j = jlist[jj];
+        for (int inz = 0; inz < data->gamma_nnz; inz++) {
+          const int l = data->gamma_row_index[ii][inz];
+          const int k = data->gamma_col_index[ii][inz];
+          DOUBLE_TYPE fx_dB = acemlimpl -> ace -> neighbours_dB(k,jj,0);
+          DOUBLE_TYPE fy_dB = acemlimpl -> ace -> neighbours_dB(k,jj,1);
+          DOUBLE_TYPE fz_dB = acemlimpl -> ace -> neighbours_dB(k,jj,2);
+          data->gradforce[i][l] += data->gamma[ii][inz] * fx_dB;
+          data->gradforce[i][l + data->yoffset] += data->gamma[ii][inz] * fy_dB;
+          data->gradforce[i][l + data->zoffset] += data->gamma[ii][inz] * fz_dB;
+          data->gradforce[j][l] -= data->gamma[ii][inz] * fx_dB;
+          data->gradforce[j][l + data->yoffset] -= data->gamma[ii][inz] * fy_dB;
+          data->gradforce[j][l + data->zoffset] -= data->gamma[ii][inz] * fz_dB;
+
+        }
+      ij ++;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute descriptor gradients for each neighbor atom
+   ---------------------------------------------------------------------- */
+
+void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
+{
+  int ij = 0;
+  int max_jnum = -1;
+  int nei = 0;
+  int jtmp =0;
+  int ntypes = atom->ntypes;
+  for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) {
+    int itmp = data->iatoms[iitmp];
+    jtmp = data->numneighs[iitmp];
+    nei = nei + jtmp;
+    if (jtmp > max_jnum){
+      max_jnum = jtmp;
+    }
+  }
+  for (int ii = 0; ii < data->nlistatoms; ii++) {
+    const int i = data->iatoms[ii];
+    const int ielem = data->ielems[ii];
+    int elem_offset = max_num * ielem;
+    // ensure rij, inside, wj, and rcutij are of size jnum
+    delete acemlimpl -> ace;
+    acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set);
+    acemlimpl -> ace->compute_projections = 1;
+    acemlimpl -> ace->compute_b_grad = 1;
+    int n_r1, n_rp = 0;
+    n_r1 = acemlimpl -> basis_set->total_basis_size_rank1[0];
+    n_rp = acemlimpl -> basis_set->total_basis_size[0];
+
+    acemlimpl -> ace->element_type_mapping.init(ntypes+1);
+    for (int ik = 1; ik <= ntypes; ik++) {
+      for(int mu = 0; mu < acemlimpl -> basis_set ->nelements; mu++){
+        if (mu != -1) {
+          if (mu == ik - 1) {
+            acemlimpl -> ace->element_type_mapping(ik) = mu;
+          }
+        }
+      }
+    }
+
+    const int* const jlist = data->cpy_frstngh[ii];
+    const int jnum = data->numneighs[ii];
+    acemlimpl -> ace->resize_neighbours_cache(jnum);
+    acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]);
+    int ij0 = ij;
+    int ninside = 0;
+    for (int jj = 0; jj < jnum; jj++) {
+      ninside++;
+      ij++;
+    }
+
+    ij = ij0;
+    for (int jj = 0; jj < data->numneighs[ii]; jj++) {
+      const int jt = data->jatoms[ij];
+      
+      const int j = jlist[jj];
+      int yoffset = ndescriptors;
+      int zoffset = ndescriptors*2;
+      for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) {
+        DOUBLE_TYPE fx_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,0);
+        DOUBLE_TYPE fy_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,1);
+        DOUBLE_TYPE fz_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,2);
+      // Accumulate dB_k^i/dRi, dB_k^i/dRj
+        data->graddesc[ij][iicoeff][0] = fx_dB;
+        data->graddesc[ij][iicoeff][1] = fy_dB;
+        data->graddesc[ij][iicoeff][2] = fz_dB; 
+
+      }
+      ij++;
+    }
+  }
+}
+
+void MLIAPDescriptorACE::init()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+double MLIAPDescriptorACE::memory_usage()
+{
+  double bytes = MLIAPDescriptor::memory_usage();
+
+  return bytes;
+}
diff --git a/src/ML-IAP/mliap_descriptor_ace.h b/src/ML-IAP/mliap_descriptor_ace.h
new file mode 100644
index 0000000000..435746becf
--- /dev/null
+++ b/src/ML-IAP/mliap_descriptor_ace.h
@@ -0,0 +1,53 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_MLIAP_DESCRIPTOR_ACE_H
+#define LMP_MLIAP_DESCRIPTOR_ACE_H
+
+#include "mliap_descriptor.h"
+
+namespace LAMMPS_NS {
+
+class MLIAPDescriptorACE : public MLIAPDescriptor {
+ public:
+  MLIAPDescriptorACE(LAMMPS *, char *);
+  ~MLIAPDescriptorACE() override;
+  void compute_descriptors(class MLIAPData *) override;
+  void compute_forces(class MLIAPData *) override;
+  void compute_force_gradients(class MLIAPData *) override;
+  void compute_descriptor_gradients(class MLIAPData *) override;
+  void init() override;
+  double memory_usage() override;
+
+  double rcutfac;
+  int allocated=0;
+  int max_num=0;
+  //char* ctilde_file_name = nullptr;
+  //char* ctilde_file ="coupling_coefficients.yace";
+  //char *const ctilde_file = nullptr;
+
+ protected:
+  virtual void allocate();
+  int natoms, nmax, size_peratom, lastcol;
+  int ncoeff, nvalues, nperdim, yoffset, zoffset;
+  int ndims_peratom, ndims_force, ndims_virial;
+  int n_r1, n_rp;
+  int chemflag;
+  int bikflag, bik_rows, dgradflag, dgrad_rows;
+  double cutmax;
+  struct ACE_ML_impl *acemlimpl;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
diff --git a/src/ML-IAP/pair_mliap.cpp b/src/ML-IAP/pair_mliap.cpp
index 66e8b848cd..f68e9c0b56 100644
--- a/src/ML-IAP/pair_mliap.cpp
+++ b/src/ML-IAP/pair_mliap.cpp
@@ -21,6 +21,7 @@
 #include "mliap_data.h"
 #include "mliap_descriptor_snap.h"
 #include "mliap_descriptor_so3.h"
+#include "mliap_descriptor_ace.h"
 #include "mliap_model_linear.h"
 #include "mliap_model_nn.h"
 #include "mliap_model_quadratic.h"
@@ -181,7 +182,9 @@ void PairMLIAP::settings(int narg, char ** arg)
         if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap descriptor so3", error);
         descriptor = new MLIAPDescriptorSO3(lmp,arg[iarg+2]);
         iarg += 3;
-
+      } else if (strcmp(arg[iarg+1],"ace") == 0) {
+        descriptor = new MLIAPDescriptorACE(lmp,arg[iarg+2]);
+        iarg += 3;
       } else error->all(FLERR,"Illegal pair_style mliap command");
     } else if (strcmp(arg[iarg], "unified") == 0) {
 #ifdef MLIAP_PYTHON

From 8a53542dd1bfe59db1ea8b4aeb1a5c92cad52804 Mon Sep 17 00:00:00 2001
From: James Michael Goff <goffjimmy1@gmail.com>
Date: Tue, 16 Jan 2024 11:59:25 -0700
Subject: [PATCH 051/149] updated examples

---
 .../mliap/ace/Ta_example/FitTorch_Pytorch.pt  | Bin 0 -> 244585 bytes
 examples/mliap/ace/Ta_example/Ta_Pytorch.pt   | Bin 64620 -> 244585 bytes
 .../ace/Ta_example/coupling_coefficients.yace | 135 ++++-
 examples/mliap/ace/Ta_example/in.numdiff      |  94 ++--
 .../multielement_compute/latte_cell_0.data    | 172 ++++++
 .../reference/desc_out.dat                    | 494 ++++++++++++++++++
 6 files changed, 832 insertions(+), 63 deletions(-)
 create mode 100644 examples/mliap/ace/Ta_example/FitTorch_Pytorch.pt
 create mode 100644 examples/mliap/ace/multielement_compute/latte_cell_0.data
 create mode 100644 examples/mliap/ace/multielement_compute/reference/desc_out.dat

diff --git a/examples/mliap/ace/Ta_example/FitTorch_Pytorch.pt b/examples/mliap/ace/Ta_example/FitTorch_Pytorch.pt
new file mode 100644
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GIT binary patch
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diff --git a/examples/mliap/ace/Ta_example/Ta_Pytorch.pt b/examples/mliap/ace/Ta_example/Ta_Pytorch.pt
index 79acf6e72431aad39308a868c3bc6e0e4e7e9a5d..a76008f3421eb45ebd7fadc2bd1d85a2a53482ba 100644
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diff --git a/examples/mliap/ace/Ta_example/coupling_coefficients.yace b/examples/mliap/ace/Ta_example/coupling_coefficients.yace
index a1310efd6d..d08374475f 100644
--- a/examples/mliap/ace/Ta_example/coupling_coefficients.yace
+++ b/examples/mliap/ace/Ta_example/coupling_coefficients.yace
@@ -4,7 +4,7 @@ deltaSplineBins: 0.001000
 embeddings:
   0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
 bonds:
-  [0, 0]: {nradmax: 12, lmax: 2, nradbasemax: 12, radbasename: ChebExpCos, radparameters: [3.059235105], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 3.059235105, rcut: 4.604694451, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.01, inner_cutoff_type: distance}
+  [0, 0]: {nradmax: 12, lmax: 5, nradbasemax: 12, radbasename: ChebExpCos, radparameters: [1.275], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 1.275, rcut: 4.25, dcut: 0.01, rcut_in: 1.2, dcut_in: 0.01, inner_cutoff_type: distance}
 functions:
   0:
     - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
@@ -21,21 +21,120 @@ functions:
     - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [1.0]}
     - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
     - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 4], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 5], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
     - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502588272095, -0.5773502588272095, 0.5773502588272095]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502588272095, -0.5773502588272095, 0.5773502588272095]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502588272095, -0.5773502588272095, 0.5773502588272095]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135901451111, -0.4472135901451111, 0.4472135901451111, -0.4472135901451111, 0.4472135901451111]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135901451111, -0.4472135901451111, 0.4472135901451111, -0.4472135901451111, 0.4472135901451111]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135901451111, -0.4472135901451111, 0.4472135901451111, -0.4472135901451111, 0.4472135901451111]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 2, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.1999999952104794, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.16329932479779963, -0.14142135359335306, 0.08164966239889981, -0.14142135359335306, 0.1999999952104794]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.106904496560845, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, 0.0534522482804225, -0.106904496560845, 0.0534522482804225, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.106904496560845]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.106904496560845, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, 0.0534522482804225, -0.106904496560845, 0.0534522482804225, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.106904496560845]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.106904496560845, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, 0.0534522482804225, -0.106904496560845, 0.0534522482804225, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.106904496560845]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.106904496560845, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, 0.0534522482804225, -0.106904496560845, 0.0534522482804225, 0.106904496560845, -0.13093073535988964, 0.0534522482804225, 0.0534522482804225, -0.13093073535988964, 0.106904496560845, -0.13093073535988964, 0.106904496560845]}
-    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.08944271588708351, -0.0447213584132956, -0.0447213584132956, 0.014907121600868895, 0.02981424320173779, 0.014907121600868895, -0.0447213584132956, -0.0447213584132956, 0.02981424320173779, 0.05962848640347558, 0.02981424320173779, -0.0447213584132956, -0.0447213584132956, 0.014907121600868895, 0.02981424320173779, 0.014907121600868895, -0.0447213584132956, -0.0447213584132956, 0.08944271588708351]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
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+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 3, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [3, 3, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
diff --git a/examples/mliap/ace/Ta_example/in.numdiff b/examples/mliap/ace/Ta_example/in.numdiff
index 05c47d8547..4813966a68 100644
--- a/examples/mliap/ace/Ta_example/in.numdiff
+++ b/examples/mliap/ace/Ta_example/in.numdiff
@@ -1,72 +1,76 @@
-# Demonstrate MLIAP/PyTorch interface to linear SNAP potential
+# Numerical difference calculation
+# of error in forces, virial stress, and Born matrix
 
-# Initialize simulation
+# adjustable parameters
 
-# Initialize simulation
-variable    nthermo index 10    # thermo output interval 
-variable    ndump index 10     # dump output interval
+variable    nsteps index 500    # length of run
+variable    nthermo index 1    # thermo output interval  # was 10 before
+variable    ndump index 1     # dump output interval # was 500 before
+variable    nlat index 3        # size of box
 variable    fdelta index 1.0e-4 # displacement size
 variable    vdelta index 1.0e-6 # strain size for numdiff/virial
 variable    bdelta index 1.0e-8 # strain size for numdiff Born matrix
 variable    temp index 10.0     # temperature
 variable    nugget equal 1.0e-6 # regularization for relerr
 
-variable nsteps index 100
-units           metal
-atom_modify     map yes
+units  	    metal
+atom_style  atomic
 
-variable nrep equal 1
-variable a equal 3.316
+atom_modify	map yes
+lattice 	fcc 5.358000
+region 		box block 0 ${nlat} 0 ${nlat} 0 ${nlat}
+create_box  	1 box
+create_atoms 	1 box
+mass 		1 39.903
 
-# generate the box and atom positions using a BCC lattice
+velocity     all create ${temp} 2357 mom yes dist gaussian
 
-variable nx equal ${nrep}
-variable ny equal ${nrep}
-variable nz equal ${nrep}
+include      Ta06A.ace.pytorch.mliap
 
-boundary        p p p
+neighbor     0.0 bin
+neigh_modify every 1 delay 0 check no
 
-lattice         bcc $a
-region          box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box      1 box
-create_atoms    1 box
+timestep     0.001
+fix	     nve all nve
 
-mass 1 180.88
+# define numerical force calculation
 
-# choose potential
-
-include Ta06A.ace.pytorch.mliap
-
-# Set up NVE run
-
-velocity all create 300.0 4928459 loop geom
-fix 1 all nve
-timestep 0.5e-3
-neighbor 1.0 bin
-neigh_modify once no every 1 delay 0 check yes
-
-# Run MD
-compute  eatom all pe/atom
-compute  energy all reduce sum c_eatom
-
-compute  satom all stress/atom NULL
-compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
-variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
-
-
-fix          numforce all numdiff ${nthermo} ${fdelta}
+fix	     numforce all numdiff ${nthermo} ${fdelta}
 variable     ferrx atom f_numforce[1]-fx
 variable     ferry atom f_numforce[2]-fy
 variable     ferrz atom f_numforce[3]-fz
 variable     ferrsq atom v_ferrx^2+v_ferry^2+v_ferrz^2
-compute      faverrsq all reduce ave v_ferrsq
+compute	     faverrsq all reduce ave v_ferrsq
 variable     fsq atom fx^2+fy^2+fz^2
 compute      favsq all reduce ave v_fsq
 variable     frelerr equal sqrt(c_faverrsq/(c_favsq+${nugget}))
 dump errors  all custom ${ndump} force_error.dump v_ferrx v_ferry v_ferrz
 
-thermo_style    custom step temp v_frelerr
+# define numerical virial stress tensor calculation
 
-run             ${nsteps}
+compute 	myvirial all pressure NULL virial
+fix 		numvirial all numdiff/virial ${nthermo} ${vdelta}
+variable 	errxx equal f_numvirial[1]-c_myvirial[1]
+variable 	erryy equal f_numvirial[2]-c_myvirial[2]
+variable 	errzz equal f_numvirial[3]-c_myvirial[3]
+variable 	erryz equal f_numvirial[4]-c_myvirial[6]
+variable 	errxz equal f_numvirial[5]-c_myvirial[5]
+variable 	errxy equal f_numvirial[6]-c_myvirial[4]
+variable 	verrsq equal "v_errxx^2 + &
+                              v_erryy^2 + &
+                              v_errzz^2 + &
+                              v_erryz^2 + &
+                              v_errxz^2 + &
+                              v_errxy^2"
+variable 	vsq equal "c_myvirial[1]^2 + &
+                           c_myvirial[3]^2 + &
+                           c_myvirial[3]^2 + &
+		           c_myvirial[4]^2 + &
+                           c_myvirial[5]^2 + &
+                           c_myvirial[6]^2"
+variable     	vrelerr equal sqrt(v_verrsq/(v_vsq+${nugget}))
 
 
+thermo_style 	custom step temp pe etotal press v_frelerr v_vrelerr 
+thermo 		${nthermo}
+run 		${nsteps}
diff --git a/examples/mliap/ace/multielement_compute/latte_cell_0.data b/examples/mliap/ace/multielement_compute/latte_cell_0.data
new file mode 100644
index 0000000000..b18ec13a4d
--- /dev/null
+++ b/examples/mliap/ace/multielement_compute/latte_cell_0.data
@@ -0,0 +1,172 @@
+latte_cell_0.data (written by ASE) 
+
+161 	 atoms 
+3  atom types
+0.0                      12  xlo xhi
+0.0                      12  ylo yhi
+0.0                      12  zlo zhi
+
+
+Atoms 
+
+     1   3      1.2688096799999999      2.0079938400000001      2.7446829899999998
+     2   1      1.5343068200000001      2.0638766500000001      3.7105626900000002
+     3   1      1.7848279600000001      2.6755003400000001      2.2268847200000002
+     4   1              1.56251195      1.1089126899999999      2.3978115199999999
+     5   1             11.61728216              5.71881094      2.4732045999999999
+     6   2      6.5501865600000002      4.7439566800000001      3.6526025500000001
+     7   1      6.4564895299999998      4.1571673000000002      2.6975267999999999
+     8   2               2.0835561              1.59406078      8.5498047600000007
+     9   1      1.1041162499999999      1.4971771599999999      8.1507879200000009
+    10   1              2.60115534      2.2945960400000001              7.95374187
+    11   1      1.9817723300000001      2.0194066400000001      9.5128239400000005
+    12   1     0.99333338000000004      3.6983907299999998      8.1903947899999991
+    13   3      4.9484070999999998      5.3645501400000004              9.16152503
+    14   1      9.0716170599999995      9.3748453999999999      4.2276462400000003
+    15   2     0.30864418999999998      7.7136657499999997      2.9274995599999998
+    16   1              0.47661671              10.1807211              3.71160091
+    17   1              1.07465334      7.8226921999999997      3.5771466900000002
+    18   1     0.38402249999999999      8.3770493300000002      2.1748437100000002
+    19   1      11.435413410000001      7.7903735999999997      3.4040245499999999
+    20   3      6.1570384599999999             10.25988474              3.50899568
+    21   1      5.5932224399999999      9.5632944700000007      3.1446559000000001
+    22   2      1.7785569000000001      7.6312579300000003      9.1488452299999992
+    23   1      2.5594048599999999              6.96832838      9.3069700199999996
+    24   1              2.12441551      8.4547986999999996      8.6428622900000001
+    25   1              1.04552782      7.1697722800000001      8.5894244999999998
+    26   1     0.34824445999999998             10.17844028      9.1629463799999993
+    27   3      5.9638830399999998      10.723709400000001      9.4568803900000002
+    28   1      6.5890835699999997      10.926486110000001      8.7981925800000003
+    29   2      7.1065890400000002              1.83029753      3.3452543600000002
+    30   1      6.9229304999999997      1.8465022099999999      4.3089037100000001
+    31   1      8.0780433600000006      1.9303052199999999      3.2089521400000001
+    32   1      5.6795373600000003      10.471831630000001      4.3244390499999996
+    33   1              6.82999417     0.95850113000000003      2.9815288199999999
+    34   2      11.383805349999999      4.6301225199999996      2.5393688399999998
+    35   1     0.37927047000000003      4.1943216300000001              2.59073807
+    36   3      5.2376410099999999              1.91523463      9.7240636400000007
+    37   1      4.7887202499999999      2.7036936499999999      9.5698142300000004
+    38   1      9.8129906699999996      9.2075140700000002              4.08265499
+    39   1      4.7980879500000002      1.1403494700000001      9.6739962800000008
+    40   1      5.4455845600000004      2.0102099999999998      10.620773509999999
+    41   3     0.90954338999999995      4.6240093199999999      8.3108110600000007
+    42   1      11.909735319999999      4.7483814000000004      8.2500624600000005
+    43   2      7.3223424499999998               7.5866457      3.0245226500000002
+    44   1      7.4470362200000002      8.3169646700000008      3.7148003300000001
+    45   1      6.9073805300000002               7.9385021      2.1723768699999999
+    46   1      5.5542868500000004      5.1176065800000003      3.7655251999999999
+    47   1      6.8124309500000004      6.7778811599999997      3.3973232499999999
+    48   2     0.29575823000000001             11.04303794      3.1016142499999999
+    49   1     0.86490721999999998             11.83879228      3.6389974500000002
+    50   3              6.85201686      8.0846369300000003      8.8762878799999996
+    51   1      7.3351430100000004      7.4263498700000001      9.3821674799999997
+    52   1      6.7919613300000004      7.7595477199999996      7.9716174799999999
+    53   1      3.8990487699999998      6.4283490399999996      8.8832409600000002
+    54   1              5.95997296      9.9329723199999993      9.4746654699999997
+    55   3      11.403658979999999      10.371960359999999      9.2766092199999992
+    56   1      10.983666360000001      9.5157199800000001      9.1478757300000009
+    57   3      1.5223279700000001      5.3327331100000004     0.57537605999999997
+    58   1      2.3815113999999999      5.7251991200000001     0.77945295999999997
+    59   1     0.92079957000000001      6.0931282299999996     0.62203253000000003
+    60   3             11.23490924      2.9153355200000002      6.7585064099999999
+    61   1      10.792340190000001      2.9755225099999998      5.9000018399999998
+    62   1      10.751242059999999      2.1896156000000002      7.1807401500000001
+    63   3             11.39027944      7.3462855600000001      6.7258299499999996
+    64   1             10.92025679              6.69831954      7.2776696599999999
+    65   1             11.12238028      7.0632020999999998      5.8394107799999997
+    66   3      8.4684319499999994             10.71736286             10.60018556
+    67   1      8.5672201599999998      11.420466080000001             11.25794033
+    68   1      9.0803109800000001             10.04804949              10.9406517
+    69   3      6.5851757299999996      9.9940623399999993      6.5574614899999997
+    70   1      7.0276325799999997             10.76096604      6.1723333699999996
+    71   1      5.7419327400000002      10.384583920000001      6.8228822999999998
+    72   3      1.7600546399999999              1.01771919      5.4926787700000004
+    73   1      1.9704209100000001              1.01748419      6.4429703700000003
+    74   1              1.42973007              0.11076352      5.3470644900000002
+    75   1              2.61130613      9.7034123700000006      10.450306830000001
+    76   3              3.05086908             10.48131334      10.085189310000001
+    77   1      3.0032693199999998             10.93357295      9.3652121000000008
+    78   3      6.4631532199999997      8.7652058299999993      11.967847969999999
+    79   1      6.4506808400000004      9.6596595300000008      11.588956019999999
+    80   1      5.6611629700000003      8.3535737700000006      11.638443329999999
+    81   3      1.1745999300000001      5.2420690800000003      5.1001449699999997
+    82   1              1.31932881      5.5236392399999996      6.0128966300000002
+    83   1     0.58053834999999998      4.4898134599999997      5.2325565000000003
+    84   3      6.7275549699999999     0.78840874999999999      7.3817280900000002
+    85   1      6.3887965600000003              1.54670982      6.8634520400000003
+    86   1      7.6791783999999996     0.94039024000000004      7.2649461000000004
+    87   3      8.5476657199999995   0.0064750299999999997      5.0450514100000001
+    88   1      8.8736290899999997             11.10484108      4.8601807900000003
+    89   1      8.0477597599999999     0.20198361000000001      4.2357399400000002
+    90   3      1.2895030000000001      8.4280097900000008             11.82038504
+    91   1      1.4766666399999999      8.1087866399999999             10.87290333
+    92   1              2.10220669      8.1947620200000006              0.29510553
+    93   3      9.6797907599999995      6.4207335499999996      4.3469150599999997
+    94   1      8.9271530099999996              6.72940235      3.7974122399999999
+    95   1             10.20024126      5.9167739199999998              3.66976111
+    96   3              3.57411616      6.7041021699999996      3.8825478499999999
+    97   1      2.8894899500000002      6.1560529800000001      4.2980848099999998
+    98   1      4.3613707699999997      6.4304732400000004      4.3804965400000002
+    99   3               4.7506556      11.441853350000001              1.12537088
+   100   1      4.0861192800000001      10.748523670000001      1.1923347099999999
+   101   1      5.5035301600000004      10.965688249999999     0.73651277000000004
+   102   3      9.5254526399999992      4.8994443900000002      8.3732284099999994
+   103   1      8.7885959800000002      4.3508043900000004      8.6632831400000008
+   104   1      9.6149067499999994      4.6084911499999999      7.4540068699999997
+   105   3      4.1970746700000001              1.34592128              3.67401439
+   106   1      4.9437011999999996     0.74406280999999996                3.514068
+   107   1      4.1905534900000001      1.7730376000000001      2.7963049400000002
+   108   3              1.88232618             11.95451227     0.60024434000000004
+   109   1      2.0464587299999999             11.02454723              0.38329541
+   110   1      1.1518493700000001     0.17494340999999999             11.99928285
+   111   3      3.7593842199999998             11.01685511      6.4562050800000002
+   112   1      3.2125414299999999              10.4553747      5.8894917099999997
+   113   1      3.4166026899999999      10.821557670000001      7.3296563900000002
+   114   3      9.7039841399999993              3.95001545      11.894743249999999
+   115   1      10.461666060000001      3.9163117999999999      11.285435229999999
+   116   1             10.09834695      4.4026997400000001     0.68193007999999999
+   117   3      8.5639596400000002      3.5169507499999999      5.6224104199999996
+   118   1      8.3966650299999994      2.6262214699999999      5.2638164300000003
+   119   1      7.9695371399999999      4.0825059799999996      5.0049407400000003
+   120   3      9.6736245000000007     0.48030482000000002      7.9257577799999996
+   121   1      9.6131980400000003      11.883419180000001      7.1680923999999999
+   122   1      9.9784050299999993             11.90238635              8.63894187
+   123   3      3.9424153099999999      6.9650296699999998             11.60258943
+   124   1      4.2767152700000004      6.8460048999999996      10.670225220000001
+   125   1      4.6570638500000001      6.5129461500000003    0.091159879999999999
+   126   3      3.0570173199999999      9.6631958499999993      3.6611250599999998
+   127   1      2.5400490100000002      9.5743355000000001      2.8444047600000002
+   128   1      2.9314874400000002      8.7809807200000005      4.0425234200000002
+   129   3      7.4549612700000001      5.8430850799999998      11.011384720000001
+   130   1      8.1675884100000005      5.4639182799999997             10.47644287
+   131   1      6.7135573700000002      5.8393818399999997      10.361099749999999
+   132   3      9.8029139300000008      7.9578901699999998             10.21404942
+   133   1             10.38910242      8.3400641400000008             10.87949429
+   134   1      9.0637612000000001      7.6392374099999998      10.756928869999999
+   135   3      4.4963435599999997      4.1067935799999997             11.73387805
+   136   1      4.5473727899999998      4.9577970899999997             11.19223377
+   137   1      5.3588818399999996      4.1756111699999998     0.20355936999999999
+   138   3      9.5923448100000002      7.3418014600000001              1.34856172
+   139   1      8.8715593300000002      7.4776837199999999              2.05040471
+   140   1      9.0443221699999992      7.2732200799999998              0.54011714
+   141   3      7.0350963100000001              3.22348773               0.7070824
+   142   1      7.1784470499999999      4.1340314300000003      1.0184109699999999
+   143   1      7.7787854400000001      2.7888888399999998              1.15838887
+   144   3      9.2124107800000008     0.48085899999999998              1.21751966
+   145   1      9.6620436499999993      11.657271079999999              1.45318397
+   146   1      9.9404883900000005              1.11619136              1.18684594
+   147   3              1.19704207      9.5859959200000002      6.6190888899999996
+   148   1              0.25606413      9.6737366500000004      6.8319340899999998
+   149   1      1.2690051899999999      8.6249354900000004      6.5480112500000001
+   150   3     0.78256133999999999      2.6040609300000002      11.453408359999999
+   151   1              0.61502181      3.5607405999999999             11.40300991
+   152   1              1.55655312      2.5457368800000002      10.866733030000001
+   153   3      5.8627936099999998      7.1217054800000001              5.89173203
+   154   1      6.3432410700000004      7.9400136699999999      6.0855840299999997
+   155   1      5.5077296699999998      6.8468306800000001      6.7436875799999996
+   156   3      10.887828150000001      9.9637482500000001     0.51092815999999996
+   157   1             11.78841776      10.322043069999999     0.44704989000000001
+   158   1             11.02688182      9.2051906700000004      1.0976661299999999
+   159   3              3.93073389      4.1645674499999998      5.7137877000000001
+   160   1      4.6884062999999996      3.5788913299999998      5.5644605800000004
+   161   1      4.2956948500000003      4.7644888099999996      6.3801669700000003
diff --git a/examples/mliap/ace/multielement_compute/reference/desc_out.dat b/examples/mliap/ace/multielement_compute/reference/desc_out.dat
new file mode 100644
index 0000000000..bb0a0d4f44
--- /dev/null
+++ b/examples/mliap/ace/multielement_compute/reference/desc_out.dat
@@ -0,0 +1,494 @@
+# Time-averaged data for fix pc
+# TimeStep Number-of-rows
+# Row c_ace[1] c_ace[2] c_ace[3] c_ace[4] c_ace[5] c_ace[6] c_ace[7] c_ace[8] c_ace[9] c_ace[10] c_ace[11] c_ace[12] c_ace[13] c_ace[14] c_ace[15] c_ace[16] c_ace[17] c_ace[18] c_ace[19] c_ace[20] c_ace[21] c_ace[22] c_ace[23] c_ace[24] c_ace[25] c_ace[26] c_ace[27] c_ace[28] c_ace[29] c_ace[30] c_ace[31] c_ace[32] c_ace[33] c_ace[34] c_ace[35] c_ace[36] c_ace[37] c_ace[38] c_ace[39] c_ace[40] c_ace[41] c_ace[42] c_ace[43] c_ace[44] c_ace[45] c_ace[46] c_ace[47] c_ace[48] c_ace[49] c_ace[50] c_ace[51] c_ace[52] c_ace[53] c_ace[54] c_ace[55] c_ace[56] c_ace[57] c_ace[58] c_ace[59] c_ace[60] c_ace[61] c_ace[62] c_ace[63] c_ace[64] c_ace[65] c_ace[66] c_ace[67] c_ace[68] c_ace[69] c_ace[70] c_ace[71] c_ace[72] c_ace[73] c_ace[74] c_ace[75] c_ace[76] c_ace[77] c_ace[78] c_ace[79] c_ace[80] c_ace[81] c_ace[82] c_ace[83] c_ace[84] c_ace[85] c_ace[86] c_ace[87] c_ace[88] c_ace[89] c_ace[90] c_ace[91] c_ace[92] c_ace[93] c_ace[94] c_ace[95] c_ace[96] c_ace[97] c_ace[98] c_ace[99] c_ace[100] c_ace[101] c_ace[102] c_ace[103] c_ace[104] c_ace[105] c_ace[106] c_ace[107] c_ace[108] c_ace[109] c_ace[110] c_ace[111] c_ace[112] c_ace[113] c_ace[114] c_ace[115] c_ace[116] c_ace[117] c_ace[118] c_ace[119] c_ace[120] c_ace[121] c_ace[122] c_ace[123] c_ace[124] c_ace[125] c_ace[126] c_ace[127] c_ace[128] c_ace[129] c_ace[130] c_ace[131] c_ace[132] c_ace[133] c_ace[134] c_ace[135] c_ace[136] c_ace[137] c_ace[138] c_ace[139] c_ace[140] c_ace[141] c_ace[142] c_ace[143] c_ace[144] c_ace[145] c_ace[146] c_ace[147] c_ace[148] c_ace[149] c_ace[150] c_ace[151] c_ace[152] c_ace[153] c_ace[154] c_ace[155] c_ace[156] c_ace[157] c_ace[158] c_ace[159] c_ace[160] c_ace[161] c_ace[162] c_ace[163] c_ace[164] c_ace[165] c_ace[166] c_ace[167] c_ace[168] c_ace[169] c_ace[170] c_ace[171] c_ace[172] c_ace[173] c_ace[174] c_ace[175] c_ace[176] c_ace[177] c_ace[178] c_ace[179] c_ace[180] c_ace[181] c_ace[182] c_ace[183] c_ace[184] c_ace[185] c_ace[186] c_ace[187] c_ace[188] c_ace[189] c_ace[190] c_ace[191] c_ace[192] c_ace[193] c_ace[194] c_ace[195] c_ace[196] c_ace[197] c_ace[198] c_ace[199] c_ace[200] c_ace[201] c_ace[202] c_ace[203] c_ace[204] c_ace[205] c_ace[206] c_ace[207] c_ace[208] c_ace[209] c_ace[210] c_ace[211] c_ace[212] c_ace[213] c_ace[214] c_ace[215] c_ace[216] c_ace[217] c_ace[218] c_ace[219] c_ace[220] c_ace[221] c_ace[222] c_ace[223] c_ace[224] c_ace[225] c_ace[226] c_ace[227] c_ace[228] c_ace[229] c_ace[230] c_ace[231] c_ace[232] c_ace[233] c_ace[234] c_ace[235] c_ace[236] c_ace[237] c_ace[238] c_ace[239] c_ace[240] c_ace[241] c_ace[242] c_ace[243] c_ace[244] c_ace[245] c_ace[246] c_ace[247] c_ace[248] c_ace[249] c_ace[250] c_ace[251] c_ace[252] c_ace[253] c_ace[254] c_ace[255] c_ace[256] c_ace[257] c_ace[258] c_ace[259] c_ace[260] c_ace[261] c_ace[262] c_ace[263] c_ace[264] c_ace[265] c_ace[266] c_ace[267] c_ace[268] c_ace[269] c_ace[270] c_ace[271] c_ace[272] c_ace[273] c_ace[274] c_ace[275] c_ace[276] c_ace[277]
+0 490
+1 110 633.523 94.3568 17.1047 76.4593 415.72 84.4227 -10.3669 -22.6058 87.5916 -41.6713 14.2935 27.1643 -8.83449 45.539 0.0366547 86.1936 355.524 -9.24098 -4.62886 253.597 -3.89066 -13.051 12.2233 -13.4372 -10.3377 26.0544 5.90582 -29.6058 -123.735 14.1872 28.3718 -2.68723 -36.2963 17.3347 -7.52363 4.01093 21.5542 -150.176 49.1667 106.382 -20.5777 75.3918 12.7539 111.763 -61.6208 56.1044 -51.3912 -31.1257 -21.8452 31.6135 -16.4593 -46.7547 8.4484 -2.80826 -1.50179 2.5356 12.6505 -3.37075 15.4133 24.4245 -17.8721 -68.7976 3.20778 -20.9546 -24.8015 -0.708063 16.8285 25.2232 -31.5949 10.7568 -4.07798 17.5517 -24.71 -27.9933 19.8963 -19.4328 298.998 84.3421 43.4922 99.149 -70.3035 176.822 52.3432 -31.6464 42.3741 32.5112 80.4142 -51.6128 67.8793 -73.6841 197.193 8 1.52077 0.095878 25.0149 2.59269 17.1047 76.4593 0.0761166 0.811713 -1.30106 -0.00129584 0.111902 -0.0021799 0.0422313 -0.251236 0.0584668 -0.0193025 -0.01626 0.0327912 -0.206827 0.9039 -0.0332059 3.01698 -1.13334 0.00387133 6.40468 4.05506 0.00624923 -0.0527616 -2.82349 22.795 -2.42196 0.0251087 0.553167 6.5214 -0.15104 -5.49453 -0.0802715 0.913327 -0.334148 0.371537 0.101263 -0.293913 0.00293122 -14.9572 -0.0221277 -0.438643 -0.00945227 1.15262 0.325325 -0.0479565 -0.0576038 -2.21483 0.0504201 0.051311 -2.85708 -0.252836 -0.147617 0.195349 0.0168697 -0.173079 -0.290278 -0.122316 0.657922 -0.00989331 -3.23063 -0.0649301 -0.0401127 -0.245247 0.0816411 -0.366203 2.08759 -0.808832 -1.27672 0.0275694 0.976563 0.0311902 44.7557 2.54472 4.6908 0.618434 -0.591044 6.06674 0.00299428 0.0388937 0.216562 0.685479 0.0208758 -0.0286578 0.0927639 -0.175599 1.58264 43 415.72 25.0149 84.4227 2.59269 112.55 11.2771 19.2603 -1.22032 27.1819 -1.40836 -1.25201 -13.3198 -0.183368 -1.72716 2.25056 0.669987 -1.28528 -11.5485 4.82046 32.6867 -23.7778 -1.32993 -3.13072 0.649938 -11.5006 -2.62278 5.10788 0.548024 219.188 10.0932 -110.928 30.4814 0.276871 -8.57081 -42.4809 -0.452488 0.144132 -0.275055 1.20694 -20.9224 3.34223 -0.36309 69.1926 28.1069 -0.140381 1.18327 3.75663 4.05765 -1.06858 -3.14327 -1.12221 0.910422 2.88772 10.5331 -4.93061 -11.8662 3.67678 -3.34633 -0.0501799 0.46571 -1.69755 6.2103 -3.44241 -3.91512 26.2264 -1.55167 1.4658 -0.808121 0.272213 6.48859 2.32689 -2.05316 2.03777 1.25839 0.0492927 -7.12287 381.036 52.2256 27.4835 34.5144 -28.0414 61.287 8.66705 -6.46335 7.84842 5.0521 6.94067 -5.54313 6.83136 -6.70729 14.1039 0
+2 0 0 0 0 0 0.019982 -0.390456 1.12581 1.89207 0 0 -0.857617 -2.61627 0 -6.01795 -0.158418 0 0 0 -0.324065 -7.22232 0 0 0 0 0.667987 0 0 1.00017 8.66857 -1.52916 0 -0.312051 0 0 0.506707 -0.143287 0 0 -2.56201 -2.77154 0 0 -0.537342 -11.0941 0 -1.29022 2.76894 -0.277586 0.796272 0.890361 0.341017 0 0.787035 -0.300377 -0.356484 -0.855919 0.32443 -1.06247 0 0 -0.397307 5.54335 0 -0.407508 -0.911793 -1.37427 0 0 0 0 0.867341 -0.994681 0 2.84811 -0.402481 0 0 0 -3.22735 0 2.45634 -10.0229 0 0.16544 -1.18401 -5.69172 0 1.26917 -4.56391 7.1909 -20.1025 0 0 0 0.241195 0.0639042 0 0 0 -0.0459657 0.106911 0 -0.00389019 0 0.0158326 0.140044 0 0 0 0 0.225331 0 0.0323058 0 0.820656 0 -0.413236 0.587186 0 4.10491e-05 0 0 0.109714 0.0038492 0.159886 0 0.0169011 0 0.00532619 0.256212 0.00602296 0.0759359 0.0641599 0 0.000798758 0 0 0 0.00083204 0 0 -0.0094609 0.00781647 0.485082 0.0136809 0 0 -0.0263238 0 -0.00852847 0 0 0.0410094 0.077558 0.218977 -0.0752142 0 0 0.0530495 -0.0472733 -0.0351926 0.451547 -0.19332 0 0.123094 0.0203026 -0.0339193 0 0 0 -3.49898 0 -0.330478 -0.485167 0 -0.0275285 -0.0415255 -0.510493 0 -0.00307907 -0.00455077 -0.0352637 -0.0835054 0 0.019982 0.241195 -0.390456 0.0639042 -0.759856 -0.181214 1.03324 -1.30879 1.381 0.0063192 0.0219018 1.28024 -0.0002765 0.186461 0.160765 0.0231344 0.0116011 0.122308 -0.781495 -0.972351 -1.97601 -0.256802 0.606571 -0.0875305 0.30287 0.193061 0.128699 -0.0127352 -11.2867 -0.426996 -5.63257 -3.23686 0.0240278 -2.30602 -3.41254 0.0901742 -0.00727082 -0.139421 -0.0691262 1.12675 0.222273 0.0334162 -6.47851 -1.95093 -0.000893356 -0.0376847 -0.29641 -0.0975724 0.459619 0.550056 -4.23274 0.861876 0.0322437 -1.84277 -0.535132 -0.693252 0.39943 -0.607263 -0.496174 -0.341922 -1.2043 0.716828 -0.284252 -0.150106 -14.3868 0.29594 -0.691005 0.0741957 -0.0514309 0.0194368 0.191708 0.110249 -0.0389362 -0.203518 -0.053956 -0.39594 17.8276 -4.5702 9.57124 1.13339 -0.796077 1.31363 -0.24636 0.488727 -0.940132 1.38886 -0.0576275 0.192689 -0.428387 0.667578 -1.20912 0
+3 0 0 0 0 0 0.0808912 0.121547 -0.468948 -2.02778 0 0 -0.0211098 -0.110122 0 0.298021 -0.137775 0 0 0 -0.263913 0.537545 0 0 0 0 -0.476959 0 0 -0.292499 -2.83655 0.0284581 0 -0.289833 0 0 -0.17166 -0.0377945 0 0 -0.34874 0.341692 0 0 -0.179071 -0.0306183 0 0.0729532 -0.775892 -0.182881 0.178164 1.92643 0.269242 0 0.232228 -0.526754 -0.0367362 -1.32587 0.356648 0.304077 0 0 0.47708 0.850274 0 0.945601 -0.298679 0.109121 0 0 0 0 -0.199498 0.249846 0 -1.00804 0.646612 0 0 0 2.5315 0 -0.239321 4.86577 0 0.243573 0.0822844 4.38627 0 0.773894 1.24408 -1.78086 9.02317 0 0 0 0.0385285 0.016165 0 0 0 -0.0682327 0.0851058 0 -0.00878235 0 0.00824645 0.0229843 0 0 0 0 0.043077 0 0.00481633 0 0.115596 0 -0.404257 0.280861 0 -0.0200741 0 0 -0.560308 0.00143565 0.0942226 0 0.0201131 0 0.00419684 0.0452706 -0.112095 0.0332536 0.0209025 0 0.000341982 0 0 0 0.000965924 0 0 -0.00335762 0.00614112 0.140695 0.0200946 0 0 -0.0345502 0 -0.00670051 0 0 0.0320887 0.0351037 0.399265 -0.0186175 0 0 -0.0231112 0.0555032 -0.0687172 0.375625 -0.181111 0 -0.13627 -0.0146118 -0.140983 0 0 0 -0.383753 0 -0.10718 2.09452 0 -0.00349675 0.124709 0.0499567 0 -0.000849806 0.0181515 -0.1053 1.27839 0 0.0808912 0.0385285 0.121547 0.016165 0.0396667 0.107017 0.181988 -0.271861 0.283221 -0.0105426 -0.040489 -0.263158 -0.00303637 -0.0892919 0.0372701 0.0966975 -0.0478863 -0.0194905 -0.137559 0.0814059 0.0287002 -0.120067 -0.158307 0.00694866 -0.0952346 -0.157797 0.574322 0.0239262 -0.651573 -0.0681955 -0.85839 0.424409 0.0070428 -1.22533 -0.210788 -0.0368793 -0.00620844 -0.0149489 -0.0107778 -0.998628 0.0709918 -0.0252828 0.87795 -0.205236 -0.0093014 -0.027996 0.0898784 0.0930962 0.053969 -0.233099 -1.24983 0.032921 0.0470698 1.19676 -0.0965457 -1.05756 0.0766464 0.238181 -0.359521 -0.135526 -0.523919 0.820447 -0.140108 0.32224 7.181 -0.0147846 -0.109635 0.0451754 0.0674679 0.455292 0.24586 0.074375 0.0172685 0.137225 -0.0730147 -0.222617 2.71688 0.0287363 3.08648 0.233067 -0.106681 2.46371 0.0531921 -0.105177 0.116088 1.00822 0.00918331 -0.0242064 0.375106 -0.420228 1.24039 0
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+489 0 6.48135 1.11172 0.637761 0.675066 0.844992 1.20883 -2.48425 -10.0947 7.84818 -7.41694 -1.03638 1.33722 -0.544773 3.68794 0.260176 0.815007 9.80776 -2.0827 1.32953 -6.29959 -0.914661 -1.192 0.89498 -3.72871 -2.10434 0.730306 0.761194 -1.14002 -0.306434 0.999653 2.40305 2.87883 -5.77388 1.45285 -1.03958 0.033106 4.17061 -27.0804 -4.94245 0.523481 -1.05826 14.0775 -0.684617 5.81796 -0.689375 1.5585 -0.170617 8.55688 0.648791 -14.7614 -1.79816 6.69629 -1.18044 1.02491 -1.40824 7.41314 4.31149 9.18351 3.67926 1.64711 -2.49212 -10.1237 10.3468 -5.6308 3.70185 -6.22575 9.85305 3.68003 -5.06533 4.97463 1.46876 -2.66848 -5.38903 6.39589 0.513014 -1.96446 103.28 38.114 19.3046 18.4584 -1.45462 32.2847 4.43121 6.06069 1.32544 19.7247 2.08335 0.998187 1.04283 -0.217852 16.1095 0 -0.0731037 -0.0119432 0.87097 0.29521 0.637761 0.675066 0.0198503 0.144099 0.280025 0.000327094 0.0156015 0.0231883 -0.0364042 0.0401706 -0.0188647 0.00289707 0.00850609 0.178191 -0.412543 -0.189137 0.0431115 -0.0527586 -0.576407 -0.00175138 0.529309 0.736589 0.0080008 0.050934 1.23749 0.713713 1.39947 -0.0116691 0.294458 0.0271835 0.0485913 2.19763 0.0236449 0.254134 0.289055 -0.131043 0.0767693 0.0174293 -0.00304164 3.91509 0.348117 0.255642 0.00408404 0.430596 0.204458 0.0172813 0.0211231 0.981862 -0.158073 0.103116 -2.81203 -0.167168 0.0630573 -0.0733476 -0.0565629 0.0583924 -0.0912881 0.0752447 1.74223 0.0056339 9.26457 -0.0135204 -0.0137639 -0.14143 -0.154562 -0.652322 4.14515 -0.0153155 -0.795173 -0.0844102 1.39272 -0.00858579 -17.1922 -1.69161 2.33772 0.0461219 -0.171617 -3.59526 -0.008332 0.00275126 -0.234216 0.583808 -0.00700035 0.0148837 -0.0274091 0.0995972 -1.38493 0 0.844992 0.87097 1.20883 0.29521 -1.10863 -0.0826081 2.98352 -0.402221 5.2814 -0.358653 0.542296 2.11206 -0.0559575 0.127425 0.359256 0.285919 0.144454 -1.21263 6.09614 -3.31607 0.204589 -0.380484 0.617116 1.04404 1.53652 -0.591318 0.512349 -0.0168729 45.385 2.5364 -7.79246 5.65976 0.0407566 -5.35147 -1.51557 0.149576 0.089536 -0.123944 0.575389 -5.23618 0.941393 -0.076841 14.8924 10.5435 0.0628016 0.50068 1.96505 -0.479465 1.16831 -4.53426 5.83272 1.69673 -0.466023 -12.3368 -0.455553 -5.41649 1.69444 -1.51773 1.09847 -1.23753 1.28023 3.97355 -1.04971 0.236018 -25.9599 0.908922 -4.36393 0.0357096 0.239566 0.183314 0.431878 -1.20691 0.959995 0.932382 -0.239638 -1.50677 26.8327 -22.1142 37.845 -4.28263 -4.87658 22.8565 -1.27986 -2.5888 5.74261 -1.41072 2.43303 -4.42997 5.8916 -5.26824 6.58995 0
+490 0 -5.45705 -3.20404 -0.15165 0.121147 3.57285 -0.527747 1.72153 -12.2986 4.35711 7.26771 -1.05039 4.40357 -0.190014 7.26292 -0.711694 -1.40129 -33.2057 0.947957 -3.24541 13.697 -0.529298 2.53815 1.01059 1.24088 0.721162 -0.0333592 -0.231655 1.52409 -3.90155 2.89614 2.03005 -2.00243 9.62884 -2.03133 1.09959 -0.342412 -1.52252 27.7372 0.328641 1.92618 0.0360569 -10.1762 1.33137 3.57842 1.06234 2.2924 2.56217 -13.6417 -2.45469 8.22184 3.45487 40.6032 5.31173 -0.0451398 1.97347 15.1497 13.9031 5.22826 -2.08521 0.779626 -3.04586 5.47615 7.56217 0.204151 -0.948924 -5.77773 -1.86539 -1.23773 -5.80122 2.61595 0.759376 4.14743 0.973944 1.42816 -8.98685 21.6576 -143.077 -32.9073 9.67235 -21.153 16.7681 -21.9364 1.20047 0.0260855 -12.6697 35.8202 5.56092 -3.41968 -4.20056 2.01185 27.1485 0 0.561687 0.0555287 -0.0550541 -0.444588 -0.15165 0.121147 0.0696616 -0.152543 -0.562579 -0.000944794 -0.0190333 0.0315273 -0.0993236 0.491113 0.0433841 -0.014192 -0.0537379 -0.0814859 -0.565765 0.560164 0.115193 -0.378002 -0.142328 0.00307907 -1.18424 -3.63103 -0.012908 0.0395564 0.0213462 -3.35037 0.464771 -0.0370028 -0.390862 -0.943191 -0.059377 1.22344 -0.0640941 -0.536478 0.13823 -0.418691 0.00887406 -0.18932 -0.00799127 5.42099 0.501035 -0.600604 -0.00697162 1.23767 0.421442 0.068587 -0.0586003 0.921296 -0.169205 -0.0409049 2.20275 -0.0461771 -0.11472 0.181058 0.0457817 -0.188295 -0.0406809 0.0123562 -0.0552838 0.0509684 7.04953 0.136715 -0.655631 0.121335 0.547564 0.382223 4.95922 -0.611779 -0.315263 -0.164711 -0.214788 0.0241342 -39.2357 0.368708 -1.61364 0.300948 0.674127 -0.0261883 0.106277 -0.00519683 0.162997 1.03903 0.0162709 0.0347909 -0.0190052 0.0409546 1.73009 0 3.57285 -0.0550541 -0.527747 -0.444588 4.08631 0.1957 -1.31491 -4.30411 -7.98324 0.426792 -0.46202 6.81327 0.0850973 1.13291 -0.347492 -0.474851 -0.42294 1.55577 0.571317 4.25915 4.09073 -2.17707 3.82838 0.341378 -4.74905 -0.203726 -2.66634 -0.0775865 -48.0281 -0.310203 5.37433 1.96399 -0.0659725 -13.7711 7.40565 0.515475 -0.0249172 -0.65564 -0.0308012 -2.0487 -1.43116 -0.0158888 -6.92515 -5.95796 -0.0357136 -0.194234 -0.767528 0.0118209 0.0780052 3.91601 -19.6127 1.30233 0.671868 20.8764 -0.296887 7.78508 -1.46411 0.61173 -6.38478 1.2373 3.18546 -8.01273 1.61338 11.0295 76.3328 -0.0272367 2.79981 -0.125313 0.996112 3.05001 -2.54373 0.515527 -0.715533 -0.0253005 -0.0908025 1.54838 -96.8991 -29.6753 25.7231 -7.83316 1.05908 3.90979 -3.21038 1.51359 -2.72086 8.64121 -0.735253 -0.303906 -0.082213 -0.461399 3.78221 0

From 49dcefa83b857cde86dcd558f81424c115c94246 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 6 Feb 2024 19:30:58 -0500
Subject: [PATCH 052/149] add missing override keywords

---
 src/DIELECTRIC/atom_vec_dielectric.h | 6 +++---
 src/DIPOLE/atom_vec_dipole.h         | 6 +++---
 src/MACHDYN/atom_vec_smd.h           | 4 ++--
 src/SPIN/atom_vec_spin.h             | 6 +++---
 src/atom.cpp                         | 1 +
 src/atom_vec_body.h                  | 6 +++---
 src/atom_vec_ellipsoid.h             | 6 +++---
 7 files changed, 18 insertions(+), 17 deletions(-)

diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h
index b6b7ebd676..71aba900f8 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.h
+++ b/src/DIELECTRIC/atom_vec_dielectric.h
@@ -35,9 +35,9 @@ class AtomVecDielectric : virtual public AtomVec {
   void grow_pointers() override;
   void create_atom_post(int) override;
   void data_atom_post(int) override;
-  void read_data_general_to_restricted(int, int);
-  void write_data_restricted_to_general();
-  void write_data_restore_restricted();
+  void read_data_general_to_restricted(int, int) override;
+  void write_data_restricted_to_general() override;
+  void write_data_restore_restricted() override;
 
   void unpack_restart_init(int) override;
   int property_atom(const std::string &) override;
diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h
index 1f6d6fe2be..0b46195263 100644
--- a/src/DIPOLE/atom_vec_dipole.h
+++ b/src/DIPOLE/atom_vec_dipole.h
@@ -30,9 +30,9 @@ class AtomVecDipole : virtual public AtomVec {
 
   void grow_pointers() override;
   void data_atom_post(int) override;
-  void read_data_general_to_restricted(int, int);
-  void write_data_restricted_to_general();
-  void write_data_restore_restricted();
+  void read_data_general_to_restricted(int, int) override;
+  void write_data_restricted_to_general() override;
+  void write_data_restore_restricted() override;
 
  protected:
   double **mu;
diff --git a/src/MACHDYN/atom_vec_smd.h b/src/MACHDYN/atom_vec_smd.h
index 322136ebd3..47117c0b90 100644
--- a/src/MACHDYN/atom_vec_smd.h
+++ b/src/MACHDYN/atom_vec_smd.h
@@ -43,8 +43,8 @@ class AtomVecSMD : virtual public AtomVec {
   void force_clear(int, size_t) override;
   void create_atom_post(int) override;
   void data_atom_post(int) override;
-  void write_data_restricted_to_general();
-  void write_data_restore_restricted();
+  void write_data_restricted_to_general() override;
+  void write_data_restore_restricted() override;
 
  private:
   tagint *molecule;
diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h
index 93bbc82ab8..7a2f890086 100644
--- a/src/SPIN/atom_vec_spin.h
+++ b/src/SPIN/atom_vec_spin.h
@@ -31,9 +31,9 @@ class AtomVecSpin : virtual public AtomVec {
   void grow_pointers() override;
   void force_clear(int, size_t) override;
   void data_atom_post(int) override;
-  void read_data_general_to_restricted(int, int);
-  void write_data_restricted_to_general();
-  void write_data_restore_restricted();
+  void read_data_general_to_restricted(int, int) override;
+  void write_data_restricted_to_general() override;
+  void write_data_restore_restricted() override;
 
  protected:
   double **sp, **fm, **fm_long;
diff --git a/src/atom.cpp b/src/atom.cpp
index d0614f923f..46b49fc6b6 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -50,6 +50,7 @@ using namespace MathConst;
 
 static constexpr int DELTA = 1;
 static constexpr double EPSILON = 1.0e-6;
+static constexpr double EPS_ZCOORD = 1.0e-12;
 
 /* ----------------------------------------------------------------------
    one instance per AtomVec style in style_atom.h
diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h
index 0aa83e833f..5c7ed73d21 100644
--- a/src/atom_vec_body.h
+++ b/src/atom_vec_body.h
@@ -66,9 +66,9 @@ class AtomVecBody : public AtomVec {
   int pack_data_bonus(double *, int) override;
   void write_data_bonus(FILE *, int, double *, int) override;
 
-  void read_data_general_to_restricted(int, int);
-  void write_data_restricted_to_general();
-  void write_data_restore_restricted();
+  void read_data_general_to_restricted(int, int) override;
+  void write_data_restricted_to_general() override;
+  void write_data_restore_restricted() override;
 
   // methods used by other classes to query/set body info
 
diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h
index 03850837d8..5b0d878c84 100644
--- a/src/atom_vec_ellipsoid.h
+++ b/src/atom_vec_ellipsoid.h
@@ -59,9 +59,9 @@ class AtomVecEllipsoid : public AtomVec {
   int pack_data_bonus(double *, int) override;
   void write_data_bonus(FILE *, int, double *, int) override;
 
-  void read_data_general_to_restricted(int, int);
-  void write_data_restricted_to_general();
-  void write_data_restore_restricted();
+  void read_data_general_to_restricted(int, int) override;
+  void write_data_restricted_to_general() override;
+  void write_data_restore_restricted() override;
 
   // unique to AtomVecEllipsoid
 

From fc1132b083072f0d9dd1b1383b46e66a813c6147 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 6 Feb 2024 19:37:15 -0500
Subject: [PATCH 053/149] fix bug that by chance has no unwanted side effects

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

diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index d3c3e200bc..85efac80e6 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -375,7 +375,7 @@ void CreateAtoms::command(int narg, char **arg)
     } else if (style == MESH) {         // NOTE to Axel - here is the rescaling of both params
       if (mesh_style == BISECTION) {    //   by lattice spacings if units = lattice, similar to xone,overlap
         radthresh *= domain->lattice->xlattice;
-      } else if (mesh_style = QUASIRANDOM) {
+      } else if (mesh_style == QUASIRANDOM) {
         mesh_density /= (domain->lattice->xlattice * domain->lattice->xlattice);
       }
     }

From e5fbd15b9dd257082a0b6706db6e5e34afd4b904 Mon Sep 17 00:00:00 2001
From: James Michael Goff <goffjimmy1@gmail.com>
Date: Wed, 14 Feb 2024 15:06:01 -0700
Subject: [PATCH 054/149] ACE mliap examples and virial support

---
 examples/mliap/ACE_NN_Pytorch.pt             | Bin 0 -> 69932 bytes
 examples/mliap/Cu_ACE.mliap.pytorch.model.pt | Bin 0 -> 8778 bytes
 examples/mliap/H_N_O_ccs.yace                | 294 +++++++++++++++++++
 examples/mliap/README                        |  41 +++
 examples/mliap/Ta06A.mliap.pytorch.model.pt  | Bin 0 -> 3076 bytes
 examples/mliap/Ta_ACE.mliap.pytorch.model.pt | Bin 0 -> 3914 bytes
 examples/mliap/ace_compute_struct.data       | 172 +++++++++++
 examples/mliap/ccs_single_element.yace       |  46 +++
 examples/mliap/convert_mliap_lin_ACE.py      |  32 ++
 examples/mliap/in.mliap.ace.compute          |  25 ++
 examples/mliap/in.mliap.pytorch.ace          |  54 ++++
 examples/mliap/in.mliap.pytorch.ace.NN       |  60 ++++
 examples/mliap/linear_ACE_ccs.yace           | 150 ++++++++++
 examples/mliap/linear_ACE_coeff.acecoeff     | 148 ++++++++++
 examples/mliap/mliap_pytorch_ACE.py          |  97 ++++++
 src/ML-IAP/mliap_data.cpp                    |  16 +-
 src/ML-IAP/mliap_data.h                      |   3 +-
 src/ML-IAP/mliap_descriptor_ace.cpp          |  84 +++---
 src/ML-IAP/mliap_descriptor_ace.h            |   2 +-
 19 files changed, 1159 insertions(+), 65 deletions(-)
 create mode 100644 examples/mliap/ACE_NN_Pytorch.pt
 create mode 100644 examples/mliap/Cu_ACE.mliap.pytorch.model.pt
 create mode 100644 examples/mliap/H_N_O_ccs.yace
 create mode 100644 examples/mliap/Ta06A.mliap.pytorch.model.pt
 create mode 100644 examples/mliap/Ta_ACE.mliap.pytorch.model.pt
 create mode 100644 examples/mliap/ace_compute_struct.data
 create mode 100644 examples/mliap/ccs_single_element.yace
 create mode 100644 examples/mliap/convert_mliap_lin_ACE.py
 create mode 100644 examples/mliap/in.mliap.ace.compute
 create mode 100644 examples/mliap/in.mliap.pytorch.ace
 create mode 100644 examples/mliap/in.mliap.pytorch.ace.NN
 create mode 100644 examples/mliap/linear_ACE_ccs.yace
 create mode 100644 examples/mliap/linear_ACE_coeff.acecoeff
 create mode 100644 examples/mliap/mliap_pytorch_ACE.py

diff --git a/examples/mliap/ACE_NN_Pytorch.pt b/examples/mliap/ACE_NN_Pytorch.pt
new file mode 100644
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diff --git a/examples/mliap/Cu_ACE.mliap.pytorch.model.pt b/examples/mliap/Cu_ACE.mliap.pytorch.model.pt
new file mode 100644
index 0000000000000000000000000000000000000000..cdcff59f44845c140abef4f88d314079795605a2
GIT binary patch
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diff --git a/examples/mliap/H_N_O_ccs.yace b/examples/mliap/H_N_O_ccs.yace
new file mode 100644
index 0000000000..2953222216
--- /dev/null
+++ b/examples/mliap/H_N_O_ccs.yace
@@ -0,0 +1,294 @@
+elements: [H, N, O] 
+E0: [0.000000, 0.000000, 0.000000] 
+deltaSplineBins: 0.001000 
+embeddings:
+  0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
+  1: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
+  2: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
+bonds:
+  [0, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.0, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [0, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [0, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [1, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [1, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 4.4, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [1, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [2, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [2, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [2, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+functions:
+  0:
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
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+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
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+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+  1:
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
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+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
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+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
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+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
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+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
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+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
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+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 1], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [2, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+  2:
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 1], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [2, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
diff --git a/examples/mliap/README b/examples/mliap/README
index 070ce86bfd..9bdcd4461b 100644
--- a/examples/mliap/README
+++ b/examples/mliap/README
@@ -160,3 +160,44 @@ in.mliap.so3.nn.Si
 ------------------
 
 Example of NN model with SO3 descriptors for Si
+
+NOTE: The use of ACE within mliap requires the generalized Glebsch-Gordan
+coefficients (a.k.a. coupling coefficients, ccs, etc.) are defined within
+a ctilde file. These are used to construct the ACE descriptors for both
+linear models and non-linear models within mliap. These define the size
+of the ACE basis used as well as hyperparameters for the basis functions
+for descriptors in mliap. These files may be generated with various
+software for fitting ACE models must follow the format for ACE C-Tilde
+potential files in `../PACKAGES/pace/*.ace` or the convenient yaml-based
+`.yace` format. For the ACE mliap interface, the coupling coefficient file
+should NOT include linear model coefficients. If the linear model coefficients
+are included in the coupling coefficient file, mliap will evaluate ACE
+contributions to a linear model rather than ACE descriptors.
+
+One convenient feature of mliap/ace, is that it enables the user to
+decouple the linear model coefficients and the ace descriptors. Both are
+typically included in ACE potentials with C-Tilde format. This is
+demonstrated in the first example for ACE: linear model coefficients are
+provided separately (in `linear_ACE_coeff.acecoeff`) from coupling
+coefficients (in `linear_ACE_ccs.yace`). They are combined in a linear
+pytorch model using `convert_mliap_lin_ACE.py`.
+
+in.mliap.pytorch.ace
+------------------
+
+Example of linear model with ACE descriptors for Ta
+
+in.mliap.ace.compute
+------------------
+
+Example for calculating multi-element ACE descriptors through ML-IAP
+
+in.mliap.pytorch.ace.NN
+------------------
+
+Example of NN model with ACE descriptors for Ta
+
+mliap_pytorch_ACE.py
+------------------
+
+Example of NN model with ACE descriptors for Ta through mliappy
diff --git a/examples/mliap/Ta06A.mliap.pytorch.model.pt b/examples/mliap/Ta06A.mliap.pytorch.model.pt
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diff --git a/examples/mliap/Ta_ACE.mliap.pytorch.model.pt b/examples/mliap/Ta_ACE.mliap.pytorch.model.pt
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zos*=~r)g8t^?K1u=HNCm9(pMDB1|bd+xO=)u<*r-f<f&^{09vM99YiOgTN-k3g-u~
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MsRzSVqQ0#AUmcf+6#xJL

literal 0
HcmV?d00001

diff --git a/examples/mliap/ace_compute_struct.data b/examples/mliap/ace_compute_struct.data
new file mode 100644
index 0000000000..b18ec13a4d
--- /dev/null
+++ b/examples/mliap/ace_compute_struct.data
@@ -0,0 +1,172 @@
+latte_cell_0.data (written by ASE) 
+
+161 	 atoms 
+3  atom types
+0.0                      12  xlo xhi
+0.0                      12  ylo yhi
+0.0                      12  zlo zhi
+
+
+Atoms 
+
+     1   3      1.2688096799999999      2.0079938400000001      2.7446829899999998
+     2   1      1.5343068200000001      2.0638766500000001      3.7105626900000002
+     3   1      1.7848279600000001      2.6755003400000001      2.2268847200000002
+     4   1              1.56251195      1.1089126899999999      2.3978115199999999
+     5   1             11.61728216              5.71881094      2.4732045999999999
+     6   2      6.5501865600000002      4.7439566800000001      3.6526025500000001
+     7   1      6.4564895299999998      4.1571673000000002      2.6975267999999999
+     8   2               2.0835561              1.59406078      8.5498047600000007
+     9   1      1.1041162499999999      1.4971771599999999      8.1507879200000009
+    10   1              2.60115534      2.2945960400000001              7.95374187
+    11   1      1.9817723300000001      2.0194066400000001      9.5128239400000005
+    12   1     0.99333338000000004      3.6983907299999998      8.1903947899999991
+    13   3      4.9484070999999998      5.3645501400000004              9.16152503
+    14   1      9.0716170599999995      9.3748453999999999      4.2276462400000003
+    15   2     0.30864418999999998      7.7136657499999997      2.9274995599999998
+    16   1              0.47661671              10.1807211              3.71160091
+    17   1              1.07465334      7.8226921999999997      3.5771466900000002
+    18   1     0.38402249999999999      8.3770493300000002      2.1748437100000002
+    19   1      11.435413410000001      7.7903735999999997      3.4040245499999999
+    20   3      6.1570384599999999             10.25988474              3.50899568
+    21   1      5.5932224399999999      9.5632944700000007      3.1446559000000001
+    22   2      1.7785569000000001      7.6312579300000003      9.1488452299999992
+    23   1      2.5594048599999999              6.96832838      9.3069700199999996
+    24   1              2.12441551      8.4547986999999996      8.6428622900000001
+    25   1              1.04552782      7.1697722800000001      8.5894244999999998
+    26   1     0.34824445999999998             10.17844028      9.1629463799999993
+    27   3      5.9638830399999998      10.723709400000001      9.4568803900000002
+    28   1      6.5890835699999997      10.926486110000001      8.7981925800000003
+    29   2      7.1065890400000002              1.83029753      3.3452543600000002
+    30   1      6.9229304999999997      1.8465022099999999      4.3089037100000001
+    31   1      8.0780433600000006      1.9303052199999999      3.2089521400000001
+    32   1      5.6795373600000003      10.471831630000001      4.3244390499999996
+    33   1              6.82999417     0.95850113000000003      2.9815288199999999
+    34   2      11.383805349999999      4.6301225199999996      2.5393688399999998
+    35   1     0.37927047000000003      4.1943216300000001              2.59073807
+    36   3      5.2376410099999999              1.91523463      9.7240636400000007
+    37   1      4.7887202499999999      2.7036936499999999      9.5698142300000004
+    38   1      9.8129906699999996      9.2075140700000002              4.08265499
+    39   1      4.7980879500000002      1.1403494700000001      9.6739962800000008
+    40   1      5.4455845600000004      2.0102099999999998      10.620773509999999
+    41   3     0.90954338999999995      4.6240093199999999      8.3108110600000007
+    42   1      11.909735319999999      4.7483814000000004      8.2500624600000005
+    43   2      7.3223424499999998               7.5866457      3.0245226500000002
+    44   1      7.4470362200000002      8.3169646700000008      3.7148003300000001
+    45   1      6.9073805300000002               7.9385021      2.1723768699999999
+    46   1      5.5542868500000004      5.1176065800000003      3.7655251999999999
+    47   1      6.8124309500000004      6.7778811599999997      3.3973232499999999
+    48   2     0.29575823000000001             11.04303794      3.1016142499999999
+    49   1     0.86490721999999998             11.83879228      3.6389974500000002
+    50   3              6.85201686      8.0846369300000003      8.8762878799999996
+    51   1      7.3351430100000004      7.4263498700000001      9.3821674799999997
+    52   1      6.7919613300000004      7.7595477199999996      7.9716174799999999
+    53   1      3.8990487699999998      6.4283490399999996      8.8832409600000002
+    54   1              5.95997296      9.9329723199999993      9.4746654699999997
+    55   3      11.403658979999999      10.371960359999999      9.2766092199999992
+    56   1      10.983666360000001      9.5157199800000001      9.1478757300000009
+    57   3      1.5223279700000001      5.3327331100000004     0.57537605999999997
+    58   1      2.3815113999999999      5.7251991200000001     0.77945295999999997
+    59   1     0.92079957000000001      6.0931282299999996     0.62203253000000003
+    60   3             11.23490924      2.9153355200000002      6.7585064099999999
+    61   1      10.792340190000001      2.9755225099999998      5.9000018399999998
+    62   1      10.751242059999999      2.1896156000000002      7.1807401500000001
+    63   3             11.39027944      7.3462855600000001      6.7258299499999996
+    64   1             10.92025679              6.69831954      7.2776696599999999
+    65   1             11.12238028      7.0632020999999998      5.8394107799999997
+    66   3      8.4684319499999994             10.71736286             10.60018556
+    67   1      8.5672201599999998      11.420466080000001             11.25794033
+    68   1      9.0803109800000001             10.04804949              10.9406517
+    69   3      6.5851757299999996      9.9940623399999993      6.5574614899999997
+    70   1      7.0276325799999997             10.76096604      6.1723333699999996
+    71   1      5.7419327400000002      10.384583920000001      6.8228822999999998
+    72   3      1.7600546399999999              1.01771919      5.4926787700000004
+    73   1      1.9704209100000001              1.01748419      6.4429703700000003
+    74   1              1.42973007              0.11076352      5.3470644900000002
+    75   1              2.61130613      9.7034123700000006      10.450306830000001
+    76   3              3.05086908             10.48131334      10.085189310000001
+    77   1      3.0032693199999998             10.93357295      9.3652121000000008
+    78   3      6.4631532199999997      8.7652058299999993      11.967847969999999
+    79   1      6.4506808400000004      9.6596595300000008      11.588956019999999
+    80   1      5.6611629700000003      8.3535737700000006      11.638443329999999
+    81   3      1.1745999300000001      5.2420690800000003      5.1001449699999997
+    82   1              1.31932881      5.5236392399999996      6.0128966300000002
+    83   1     0.58053834999999998      4.4898134599999997      5.2325565000000003
+    84   3      6.7275549699999999     0.78840874999999999      7.3817280900000002
+    85   1      6.3887965600000003              1.54670982      6.8634520400000003
+    86   1      7.6791783999999996     0.94039024000000004      7.2649461000000004
+    87   3      8.5476657199999995   0.0064750299999999997      5.0450514100000001
+    88   1      8.8736290899999997             11.10484108      4.8601807900000003
+    89   1      8.0477597599999999     0.20198361000000001      4.2357399400000002
+    90   3      1.2895030000000001      8.4280097900000008             11.82038504
+    91   1      1.4766666399999999      8.1087866399999999             10.87290333
+    92   1              2.10220669      8.1947620200000006              0.29510553
+    93   3      9.6797907599999995      6.4207335499999996      4.3469150599999997
+    94   1      8.9271530099999996              6.72940235      3.7974122399999999
+    95   1             10.20024126      5.9167739199999998              3.66976111
+    96   3              3.57411616      6.7041021699999996      3.8825478499999999
+    97   1      2.8894899500000002      6.1560529800000001      4.2980848099999998
+    98   1      4.3613707699999997      6.4304732400000004      4.3804965400000002
+    99   3               4.7506556      11.441853350000001              1.12537088
+   100   1      4.0861192800000001      10.748523670000001      1.1923347099999999
+   101   1      5.5035301600000004      10.965688249999999     0.73651277000000004
+   102   3      9.5254526399999992      4.8994443900000002      8.3732284099999994
+   103   1      8.7885959800000002      4.3508043900000004      8.6632831400000008
+   104   1      9.6149067499999994      4.6084911499999999      7.4540068699999997
+   105   3      4.1970746700000001              1.34592128              3.67401439
+   106   1      4.9437011999999996     0.74406280999999996                3.514068
+   107   1      4.1905534900000001      1.7730376000000001      2.7963049400000002
+   108   3              1.88232618             11.95451227     0.60024434000000004
+   109   1      2.0464587299999999             11.02454723              0.38329541
+   110   1      1.1518493700000001     0.17494340999999999             11.99928285
+   111   3      3.7593842199999998             11.01685511      6.4562050800000002
+   112   1      3.2125414299999999              10.4553747      5.8894917099999997
+   113   1      3.4166026899999999      10.821557670000001      7.3296563900000002
+   114   3      9.7039841399999993              3.95001545      11.894743249999999
+   115   1      10.461666060000001      3.9163117999999999      11.285435229999999
+   116   1             10.09834695      4.4026997400000001     0.68193007999999999
+   117   3      8.5639596400000002      3.5169507499999999      5.6224104199999996
+   118   1      8.3966650299999994      2.6262214699999999      5.2638164300000003
+   119   1      7.9695371399999999      4.0825059799999996      5.0049407400000003
+   120   3      9.6736245000000007     0.48030482000000002      7.9257577799999996
+   121   1      9.6131980400000003      11.883419180000001      7.1680923999999999
+   122   1      9.9784050299999993             11.90238635              8.63894187
+   123   3      3.9424153099999999      6.9650296699999998             11.60258943
+   124   1      4.2767152700000004      6.8460048999999996      10.670225220000001
+   125   1      4.6570638500000001      6.5129461500000003    0.091159879999999999
+   126   3      3.0570173199999999      9.6631958499999993      3.6611250599999998
+   127   1      2.5400490100000002      9.5743355000000001      2.8444047600000002
+   128   1      2.9314874400000002      8.7809807200000005      4.0425234200000002
+   129   3      7.4549612700000001      5.8430850799999998      11.011384720000001
+   130   1      8.1675884100000005      5.4639182799999997             10.47644287
+   131   1      6.7135573700000002      5.8393818399999997      10.361099749999999
+   132   3      9.8029139300000008      7.9578901699999998             10.21404942
+   133   1             10.38910242      8.3400641400000008             10.87949429
+   134   1      9.0637612000000001      7.6392374099999998      10.756928869999999
+   135   3      4.4963435599999997      4.1067935799999997             11.73387805
+   136   1      4.5473727899999998      4.9577970899999997             11.19223377
+   137   1      5.3588818399999996      4.1756111699999998     0.20355936999999999
+   138   3      9.5923448100000002      7.3418014600000001              1.34856172
+   139   1      8.8715593300000002      7.4776837199999999              2.05040471
+   140   1      9.0443221699999992      7.2732200799999998              0.54011714
+   141   3      7.0350963100000001              3.22348773               0.7070824
+   142   1      7.1784470499999999      4.1340314300000003      1.0184109699999999
+   143   1      7.7787854400000001      2.7888888399999998              1.15838887
+   144   3      9.2124107800000008     0.48085899999999998              1.21751966
+   145   1      9.6620436499999993      11.657271079999999              1.45318397
+   146   1      9.9404883900000005              1.11619136              1.18684594
+   147   3              1.19704207      9.5859959200000002      6.6190888899999996
+   148   1              0.25606413      9.6737366500000004      6.8319340899999998
+   149   1      1.2690051899999999      8.6249354900000004      6.5480112500000001
+   150   3     0.78256133999999999      2.6040609300000002      11.453408359999999
+   151   1              0.61502181      3.5607405999999999             11.40300991
+   152   1              1.55655312      2.5457368800000002      10.866733030000001
+   153   3      5.8627936099999998      7.1217054800000001              5.89173203
+   154   1      6.3432410700000004      7.9400136699999999      6.0855840299999997
+   155   1      5.5077296699999998      6.8468306800000001      6.7436875799999996
+   156   3      10.887828150000001      9.9637482500000001     0.51092815999999996
+   157   1             11.78841776      10.322043069999999     0.44704989000000001
+   158   1             11.02688182      9.2051906700000004      1.0976661299999999
+   159   3              3.93073389      4.1645674499999998      5.7137877000000001
+   160   1      4.6884062999999996      3.5788913299999998      5.5644605800000004
+   161   1      4.2956948500000003      4.7644888099999996      6.3801669700000003
diff --git a/examples/mliap/ccs_single_element.yace b/examples/mliap/ccs_single_element.yace
new file mode 100644
index 0000000000..b51ee1320f
--- /dev/null
+++ b/examples/mliap/ccs_single_element.yace
@@ -0,0 +1,46 @@
+elements: [Ta] 
+E0: [0.000000] 
+deltaSplineBins: 0.001000 
+embeddings:
+  0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
+bonds:
+  [0, 0]: {nradmax: 8, lmax: 2, nradbasemax: 8, radbasename: ChebExpCos, radparameters: [0.5723], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.5723, rcut: 4.842, dcut: 0.01, rcut_in: 0.595, dcut_in: 0.01, inner_cutoff_type: distance}
+functions:
+  0:
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 3], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 3], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 3], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 3], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 3], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [3, 3], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 2, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
diff --git a/examples/mliap/convert_mliap_lin_ACE.py b/examples/mliap/convert_mliap_lin_ACE.py
new file mode 100644
index 0000000000..a9925989e5
--- /dev/null
+++ b/examples/mliap/convert_mliap_lin_ACE.py
@@ -0,0 +1,32 @@
+import sys
+import numpy as np
+import torch
+
+# torch.nn.modules useful for defining a MLIAPPY model.
+from lammps.mliap.pytorch import TorchWrapper, IgnoreElems
+
+# Read coefficients
+coeffs = np.genfromtxt("linear_ACE_coeff.acecoeff",skip_header=4)
+# If using the "linear_ACE_pot.yace" instead of just the clebsch-gordan coefficients in "linear_ACE_ccs.yace",
+#   uncomment below
+
+#B_coeffs = np.genfromtxt("linear_ACE_coeff.acecoeff",skip_header=4)
+#coeffs = np.append(np.zeros(1),np.ones(len(B_coeffs)-1))
+
+# Write coefficients to a pytorch linear model
+bias = coeffs[0]
+weights = coeffs[1:]
+lin = torch.nn.Linear(weights.shape[0],1)
+lin.to(torch.float64)
+with torch.autograd.no_grad():
+    lin.weight.set_(torch.from_numpy(weights).unsqueeze(0))
+    lin.bias.set_(torch.as_tensor(bias,dtype=torch.float64).unsqueeze(0))
+
+# Wrap the pytorch model for usage with mliappy coupling.
+model = IgnoreElems(lin) # The linear module does not use the types.
+n_descriptors = lin.weight.shape[1]
+print ('ndescriptors',n_descriptors)
+n_elements = 1
+linked_model = TorchWrapper(model,n_descriptors=n_descriptors,n_elements=n_elements)
+
+torch.save(linked_model,"Ta_ACE.mliap.pytorch.model.pt")
diff --git a/examples/mliap/in.mliap.ace.compute b/examples/mliap/in.mliap.ace.compute
new file mode 100644
index 0000000000..fa9a35da96
--- /dev/null
+++ b/examples/mliap/in.mliap.ace.compute
@@ -0,0 +1,25 @@
+#info all out log
+units  metal
+atom_style  atomic
+boundary    p p p
+atom_modify    map hash
+read_data  ace_compute_struct.data
+mass  1 1.00
+mass  2 14.00
+mass  3 15.999
+
+pair_style     zero 5.7
+pair_coeff     * *
+
+
+compute     ace all mliap descriptor ace H_N_O_ccs.yace model linear gradgradflag 1
+fix         ace all ave/time 1 1 1 c_ace[*] file desc_out.dat  mode vector
+
+thermo 1
+thermo_style    custom &
+        pe            pxy     c_ace[1][1] c_ace[1][2]
+thermo_modify   norm no
+run 0
+
+uncompute   ace
+unfix       ace
diff --git a/examples/mliap/in.mliap.pytorch.ace b/examples/mliap/in.mliap.pytorch.ace
new file mode 100644
index 0000000000..cc4363498f
--- /dev/null
+++ b/examples/mliap/in.mliap.pytorch.ace
@@ -0,0 +1,54 @@
+# Demonstrate MLIAP/PyTorch interface to linear SNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary        p p p
+
+lattice         bcc $a
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
+
+mass 1 180.88
+
+# choose potential
+
+pair_style mliap model mliappy Ta_ACE.mliap.pytorch.model.pt descriptor ace linear_ACE_ccs.yace
+pair_coeff * * Ta
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+
diff --git a/examples/mliap/in.mliap.pytorch.ace.NN b/examples/mliap/in.mliap.pytorch.ace.NN
new file mode 100644
index 0000000000..e99f7a4969
--- /dev/null
+++ b/examples/mliap/in.mliap.pytorch.ace.NN
@@ -0,0 +1,60 @@
+# Demonstrate MLIAP/PyTorch interface to linear ACE potential
+
+# Initialize simulation
+
+variable        nsteps index 100
+variable        nrep equal 4
+variable        a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary        p p p
+
+lattice         bcc $a
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
+
+mass 1 180.88
+
+# choose potential
+
+pair_style mliap model mliappy ACE_NN_Pytorch.pt descriptor ace ccs_single_element.yace
+pair_coeff * * Ta
+
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+
+# Uncomment dumps commands for visualization
+#dump            0 all cfg 10 min.*.cfg mass type xs ys zs
+#dump_modify     0 element Ta
+
+run             ${nsteps}
+
diff --git a/examples/mliap/linear_ACE_ccs.yace b/examples/mliap/linear_ACE_ccs.yace
new file mode 100644
index 0000000000..ca6043c8cd
--- /dev/null
+++ b/examples/mliap/linear_ACE_ccs.yace
@@ -0,0 +1,150 @@
+elements: [Ta] 
+E0: [0.000000] 
+deltaSplineBins: 0.001000 
+embeddings:
+  0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
+bonds:
+  [0, 0]: {nradmax: 22, lmax: 5, nradbasemax: 22, radbasename: ChebExpCos, radparameters: [1.275], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 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0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 1.275, rcut: 4.81, dcut: 0.01, rcut_in: 1.2, dcut_in: 0.01, inner_cutoff_type: distance}
+functions:
+  0:
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [13], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [14], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [15], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [16], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [17], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [18], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [19], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [20], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [21], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [22], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 4], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 5], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 4], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 5], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 4], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
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+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 3, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 3, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 3, 3], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [3, 3, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [3, 3, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [3, 3, 3], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 2, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 3, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 3, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [3, 3, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
diff --git a/examples/mliap/linear_ACE_coeff.acecoeff b/examples/mliap/linear_ACE_coeff.acecoeff
new file mode 100644
index 0000000000..7d03528ea8
--- /dev/null
+++ b/examples/mliap/linear_ACE_coeff.acecoeff
@@ -0,0 +1,148 @@
+# FitSNAP generated on 2024-02-14 14:25:57.119062 with Hash: 25830dc0b45aefc59d0d17c55647440f
+
+1 142
+Ta
+ 0.0                            #  B[0] 
+ -22.5771067833568999           #  B[1, 0, 0, 1, 0] 
+ -0.0226270954591753157         #  B[2, 0, 0, 2, 0] 
+ 21.0023473528220208            #  B[3, 0, 0, 3, 0] 
+ 1.7434645625400198             #  B[4, 0, 0, 4, 0] 
+ 0.113236864432865389           #  B[5, 0, 0, 5, 0] 
+ 5.43628451822269376            #  B[6, 0, 0, 6, 0] 
+ -2.36555723449260613           #  B[7, 0, 0, 7, 0] 
+ 0.0                            #  B[8, 0, 0, 8, 0] 
+ 0.0                            #  B[9, 0, 0, 9, 0] 
+ 0.0                            #  B[10, 0, 0, 10, 0] 
+ 0.0                            #  B[11, 0, 0, 11, 0] 
+ 0.0                            #  B[12, 0, 0, 12, 0] 
+ 0.0                            #  B[13, 0, 0, 13, 0] 
+ 0.0                            #  B[14, 0, 0, 14, 0] 
+ 0.0                            #  B[15, 0, 0, 15, 0] 
+ 0.0                            #  B[16, 0, 0, 16, 0] 
+ 0.0                            #  B[17, 0, 0, 17, 0] 
+ 0.0                            #  B[18, 0, 0, 18, 0] 
+ 0.0                            #  B[19, 0, 0, 19, 0] 
+ 0.0                            #  B[20, 0, 0, 20, 0] 
+ 0.0                            #  B[21, 0, 0, 21, 0] 
+ 0.0                            #  B[22, 0, 0, 22, 0] 
+ 10.170453688417453             #  B[23, 0, 0, 0, 1, 1, 0, 0] 
+ -1044.76281713462254           #  B[24, 0, 0, 0, 1, 2, 0, 0] 
+ 572.709651057556016            #  B[25, 0, 0, 0, 1, 3, 0, 0] 
+ -207.396680818678306           #  B[26, 0, 0, 0, 1, 4, 0, 0] 
+ 32.7288559698408079            #  B[27, 0, 0, 0, 1, 5, 0, 0] 
+ 0.00305266310444371686         #  B[28, 0, 0, 0, 2, 2, 0, 0] 
+ 400.569893681083443            #  B[29, 0, 0, 0, 2, 3, 0, 0] 
+ 778.880194276356406            #  B[30, 0, 0, 0, 2, 4, 0, 0] 
+ 170.855019855882375            #  B[31, 0, 0, 0, 2, 5, 0, 0] 
+ -205.570286473228464           #  B[32, 0, 0, 0, 3, 3, 0, 0] 
+ -398.963313160853545           #  B[33, 0, 0, 0, 3, 4, 0, 0] 
+ -83.81056240085789             #  B[34, 0, 0, 0, 3, 5, 0, 0] 
+ 180.0562397293142              #  B[35, 0, 0, 0, 4, 4, 0, 0] 
+ -20.5002365523065428           #  B[36, 0, 0, 0, 4, 5, 0, 0] 
+ 0.0                            #  B[37, 0, 0, 0, 5, 5, 0, 0] 
+ -24.8835644197873833           #  B[38, 0, 0, 0, 1, 1, 1, 1] 
+ 147.129769901050679            #  B[39, 0, 0, 0, 1, 2, 1, 1] 
+ 0.0713620917875858463          #  B[40, 0, 0, 0, 1, 3, 1, 1] 
+ -17.3833330953580933           #  B[41, 0, 0, 0, 1, 4, 1, 1] 
+ 37.5505432848029557            #  B[42, 0, 0, 0, 1, 5, 1, 1] 
+ 0.0191804654757119011          #  B[43, 0, 0, 0, 2, 2, 1, 1] 
+ -96.7487163459104664           #  B[44, 0, 0, 0, 2, 3, 1, 1] 
+ -0.00658154694809357909        #  B[45, 0, 0, 0, 2, 4, 1, 1] 
+ -208.124342352098012           #  B[46, 0, 0, 0, 2, 5, 1, 1] 
+ -0.0268971567040146194         #  B[47, 0, 0, 0, 3, 3, 1, 1] 
+ 8.21287123634444605            #  B[48, 0, 0, 0, 3, 4, 1, 1] 
+ 71.6589883121345395            #  B[49, 0, 0, 0, 3, 5, 1, 1] 
+ 17.6098825203311371            #  B[50, 0, 0, 0, 4, 4, 1, 1] 
+ -39.1469526467952562           #  B[51, 0, 0, 0, 4, 5, 1, 1] 
+ 0.0                            #  B[52, 0, 0, 0, 5, 5, 1, 1] 
+ 2.81218558029911136            #  B[53, 0, 0, 0, 1, 1, 2, 2] 
+ -80.6108937358992534           #  B[54, 0, 0, 0, 1, 2, 2, 2] 
+ 25.3006460556791914            #  B[55, 0, 0, 0, 1, 3, 2, 2] 
+ -0.116123733569896734          #  B[56, 0, 0, 0, 1, 4, 2, 2] 
+ -8.10435957901752779           #  B[57, 0, 0, 0, 1, 5, 2, 2] 
+ 0.00593831884284745735         #  B[58, 0, 0, 0, 2, 2, 2, 2] 
+ 0.0206072280264136751          #  B[59, 0, 0, 0, 2, 3, 2, 2] 
+ 112.907541723710054            #  B[60, 0, 0, 0, 2, 4, 2, 2] 
+ -25.3781020910149273           #  B[61, 0, 0, 0, 2, 5, 2, 2] 
+ 15.4580129414526724            #  B[62, 0, 0, 0, 3, 3, 2, 2] 
+ -58.4875833673028822           #  B[63, 0, 0, 0, 3, 4, 2, 2] 
+ 27.8541236484384527            #  B[64, 0, 0, 0, 3, 5, 2, 2] 
+ 0.0                            #  B[65, 0, 0, 0, 4, 4, 2, 2] 
+ 0.0                            #  B[66, 0, 0, 0, 4, 5, 2, 2] 
+ 0.0                            #  B[67, 0, 0, 0, 5, 5, 2, 2] 
+ 9.58210832281941371            #  B[68, 0, 0, 0, 1, 1, 3, 3] 
+ -33.4771846186537587           #  B[69, 0, 0, 0, 1, 2, 3, 3] 
+ -0.147879214073858095          #  B[70, 0, 0, 0, 1, 3, 3, 3] 
+ -0.983689688855974187          #  B[71, 0, 0, 0, 1, 4, 3, 3] 
+ -11.2679823588990811           #  B[72, 0, 0, 0, 1, 5, 3, 3] 
+ 189.312912024886742            #  B[73, 0, 0, 0, 2, 2, 3, 3] 
+ -0.0774443286916917523         #  B[74, 0, 0, 0, 2, 3, 3, 3] 
+ -0.102873783395946994          #  B[75, 0, 0, 0, 2, 4, 3, 3] 
+ -0.0756462323598340036         #  B[76, 0, 0, 0, 2, 5, 3, 3] 
+ -53.7511259632733953           #  B[77, 0, 0, 0, 3, 3, 3, 3] 
+ 33.9879339807403227            #  B[78, 0, 0, 0, 3, 4, 3, 3] 
+ 0.0                            #  B[79, 0, 0, 0, 3, 5, 3, 3] 
+ -0.00814999871185459988        #  B[80, 0, 0, 0, 4, 4, 3, 3] 
+ 0.0                            #  B[81, 0, 0, 0, 4, 5, 3, 3] 
+ 3.05035839717992552            #  B[82, 0, 0, 0, 5, 5, 3, 3] 
+ 1.76189504052993939            #  B[83, 0, 0, 0, 1, 1, 4, 4] 
+ -0.0109697500983353419         #  B[84, 0, 0, 0, 1, 2, 4, 4] 
+ -5.99440757040523309           #  B[85, 0, 0, 0, 1, 3, 4, 4] 
+ 0.116301402805795331           #  B[86, 0, 0, 0, 1, 4, 4, 4] 
+ 0.0                            #  B[87, 0, 0, 0, 1, 5, 4, 4] 
+ 0.0172995235996694294          #  B[88, 0, 0, 0, 2, 2, 4, 4] 
+ -0.00135295336403791727        #  B[89, 0, 0, 0, 2, 3, 4, 4] 
+ -31.9743471589821553           #  B[90, 0, 0, 0, 2, 4, 4, 4] 
+ 11.6375525926016525            #  B[91, 0, 0, 0, 2, 5, 4, 4] 
+ 7.1785297948853044             #  B[92, 0, 0, 0, 3, 3, 4, 4] 
+ 12.9049178783604273            #  B[93, 0, 0, 0, 3, 4, 4, 4] 
+ 0.0173960354063151836          #  B[94, 0, 0, 0, 3, 5, 4, 4] 
+ -5.44937275307428326           #  B[95, 0, 0, 0, 4, 4, 4, 4] 
+ 0.0                            #  B[96, 0, 0, 0, 4, 5, 4, 4] 
+ 0.0                            #  B[97, 0, 0, 0, 5, 5, 4, 4] 
+ 0.0                            #  B[98, 0, 0, 0, 1, 1, 5, 5] 
+ 10.7017857691284473            #  B[99, 0, 0, 0, 1, 2, 5, 5] 
+ 0.0                            #  B[100, 0, 0, 0, 1, 3, 5, 5] 
+ -2.64659600238826176           #  B[101, 0, 0, 0, 1, 4, 5, 5] 
+ 0.0                            #  B[102, 0, 0, 0, 1, 5, 5, 5] 
+ -360.963728954691078           #  B[103, 0, 0, 0, 2, 2, 5, 5] 
+ 180.302930506343245            #  B[104, 0, 0, 0, 2, 3, 5, 5] 
+ -0.0927167842886253007         #  B[105, 0, 0, 0, 2, 4, 5, 5] 
+ -54.9792205296734906           #  B[106, 0, 0, 0, 2, 5, 5, 5] 
+ 0.0622968474897991967          #  B[107, 0, 0, 0, 3, 3, 5, 5] 
+ -19.0759694688697401           #  B[108, 0, 0, 0, 3, 4, 5, 5] 
+ 26.6639152270046758            #  B[109, 0, 0, 0, 3, 5, 5, 5] 
+ 0.0                            #  B[110, 0, 0, 0, 4, 4, 5, 5] 
+ -2.17726871628644325           #  B[111, 0, 0, 0, 4, 5, 5, 5] 
+ 0.0                            #  B[112, 0, 0, 0, 5, 5, 5, 5] 
+ 4.41210696714003525            #  B[113, 0, 0, 0, 0, 1, 1, 1, 1, 1, 2, 2] 
+ 0.0497159733881680083          #  B[114, 0, 0, 0, 0, 1, 1, 2, 1, 1, 2, 2] 
+ 3.50516630159326947            #  B[115, 0, 0, 0, 0, 1, 1, 3, 1, 1, 2, 2] 
+ 14.6179669221722417            #  B[116, 0, 0, 0, 0, 1, 2, 1, 1, 1, 2, 2] 
+ 755.058663506306175            #  B[117, 0, 0, 0, 0, 1, 2, 2, 1, 1, 2, 2] 
+ -240.568322578754731           #  B[118, 0, 0, 0, 0, 1, 2, 3, 1, 1, 2, 2] 
+ 0.0488714570610267046          #  B[119, 0, 0, 0, 0, 1, 3, 1, 1, 1, 2, 2] 
+ -187.841135117587072           #  B[120, 0, 0, 0, 0, 1, 3, 2, 1, 1, 2, 2] 
+ 32.3758624271038684            #  B[121, 0, 0, 0, 0, 1, 3, 3, 1, 1, 2, 2] 
+ 118.101507848151186            #  B[122, 0, 0, 0, 0, 2, 2, 1, 1, 1, 2, 2] 
+ -0.0136264036603733017         #  B[123, 0, 0, 0, 0, 2, 2, 2, 1, 1, 2, 2] 
+ -226.591848522424016           #  B[124, 0, 0, 0, 0, 2, 2, 3, 1, 1, 2, 2] 
+ 0.0333288835492624586          #  B[125, 0, 0, 0, 0, 2, 3, 1, 1, 1, 2, 2] 
+ -0.0087547361274342983         #  B[126, 0, 0, 0, 0, 2, 3, 2, 1, 1, 2, 2] 
+ 0.0104057653307802946          #  B[127, 0, 0, 0, 0, 2, 3, 3, 1, 1, 2, 2] 
+ -25.2394489573255107           #  B[128, 0, 0, 0, 0, 3, 3, 1, 1, 1, 2, 2] 
+ -83.6076290271592057           #  B[129, 0, 0, 0, 0, 3, 3, 2, 1, 1, 2, 2] 
+ 80.3884647598460305            #  B[130, 0, 0, 0, 0, 3, 3, 3, 1, 1, 2, 2] 
+ -0.669731707137959487          #  B[131, 0, 0, 0, 0, 1, 1, 1, 2, 2, 2, 2] 
+ 0.0358960112501990058          #  B[132, 0, 0, 0, 0, 1, 1, 2, 2, 2, 2, 2] 
+ 0.613904373803016767           #  B[133, 0, 0, 0, 0, 1, 1, 3, 2, 2, 2, 2] 
+ 0.00183254800152801494         #  B[134, 0, 0, 0, 0, 1, 2, 2, 2, 2, 2, 2] 
+ 0.0722024283268215966          #  B[135, 0, 0, 0, 0, 1, 2, 3, 2, 2, 2, 2] 
+ 0.0                            #  B[136, 0, 0, 0, 0, 1, 3, 3, 2, 2, 2, 2] 
+ -0.0365564305694157377         #  B[137, 0, 0, 0, 0, 2, 2, 2, 2, 2, 2, 2] 
+ 0.0114527487193957864          #  B[138, 0, 0, 0, 0, 2, 2, 3, 2, 2, 2, 2] 
+ 0.0                            #  B[139, 0, 0, 0, 0, 2, 3, 3, 2, 2, 2, 2] 
+ 0.0                            #  B[140, 0, 0, 0, 0, 3, 3, 3, 2, 2, 2, 2] 
+ 0.0                            #  B[141, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0] 
+
+# End of potential
\ No newline at end of file
diff --git a/examples/mliap/mliap_pytorch_ACE.py b/examples/mliap/mliap_pytorch_ACE.py
new file mode 100644
index 0000000000..7c98b90054
--- /dev/null
+++ b/examples/mliap/mliap_pytorch_ACE.py
@@ -0,0 +1,97 @@
+# Demonstrate how to load a model from the python side.
+# This is essentially the same as in.mliap.pytorch.MOF
+# except that python is the driving program, and lammps
+# is in library mode.
+before_loading =\
+"""# Demonstrate MLIAP/PyTorch interface to torch model
+
+# Initialize simulation
+
+variable        nsteps index 100
+variable        nrep equal 4
+variable        a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary        p p p
+
+lattice         bcc $a
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
+
+mass 1 180.88
+
+# define potential with LATER mliappy
+
+
+pair_style  mliap model mliappy LATER descriptor ace ccs_single_element.yace
+pair_coeff * * Ta
+
+"""
+after_loading =\
+"""
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify   norm yes
+
+# Set up NVE run
+dump            1 all cfg 10 ats.*.cfg mass type xs ys zs
+dump_modify     1 element Ta
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes 
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+"""
+import lammps
+
+lmp = lammps.lammps(cmdargs=['-echo','both'])
+
+# Before defining the pair style, one must do the following:
+import lammps.mliap
+lammps.mliap.activate_mliappy(lmp)
+# Otherwise, when running lammps in library mode,
+# you will get an error:
+# "ERROR: Loading MLIAPPY coupling module failure."
+
+# Setup the simulation and declare an empty model
+# by specifying model filename as "LATER"
+lmp.commands_string(before_loading)
+
+# Define the model however you like. In this example
+# we load it from disk:
+import os
+import torch
+torch_model = 'ACE_NN_Pytorch.pt'
+if not os.path.exists(torch_model):
+    raise FileNotFoundError(f"Generate {torch_model} first")
+model = torch.load(torch_model)
+
+# Connect the PyTorch model to the mliap pair style.
+lammps.mliap.load_model(model)
+
+# run the simulation with the mliap pair style
+lmp.commands_string(after_loading)
+lmp.close()
+lmp.finalize()
diff --git a/src/ML-IAP/mliap_data.cpp b/src/ML-IAP/mliap_data.cpp
index bc29ad9004..98bcbc5bd3 100644
--- a/src/ML-IAP/mliap_data.cpp
+++ b/src/ML-IAP/mliap_data.cpp
@@ -33,7 +33,7 @@ MLIAPData::MLIAPData(LAMMPS *lmp, int gradgradflag_in, int *map_in, class MLIAPM
     gamma(nullptr), gamma_row_index(nullptr), gamma_col_index(nullptr), egradient(nullptr),
     numneighs(nullptr), iatoms(nullptr), ielems(nullptr), pair_i(nullptr), jatoms(nullptr),
     jelems(nullptr), elems(nullptr), rij(nullptr), graddesc(nullptr), model(nullptr),
-    descriptor(nullptr), list(nullptr), itypes(nullptr), ix(nullptr), cpy_frstngh(nullptr)
+    descriptor(nullptr), list(nullptr), itypes(nullptr),  lmp_firstneigh(nullptr)
 {
   gradgradflag = gradgradflag_in;
   map = map_in;
@@ -85,10 +85,9 @@ MLIAPData::~MLIAPData()
   memory->destroy(pair_i);
   memory->destroy(ielems);
   memory->destroy(itypes);
-  memory->destroy(ix);
   memory->destroy(numneighs);
   memory->destroy(jatoms);
-  memory->destroy(cpy_frstngh);
+  memory->destroy(lmp_firstneigh);
   memory->destroy(jelems);
   memory->destroy(elems);
   memory->destroy(rij);
@@ -186,7 +185,7 @@ void MLIAPData::generate_neighdata(NeighList *list_in, int eflag_in, int vflag_i
       int jtype = type[j];
       const int jelem = map[jtype];
 
-      cpy_frstngh[ii][jj] = firstneigh[i][jj];
+      lmp_firstneigh[ii][jj] = firstneigh[i][jj];
       if (rsq < descriptor->cutsq[ielem][jelem]) {
         pair_i[ij] = i;
         jatoms[ij] = j;
@@ -228,7 +227,6 @@ void MLIAPData::grow_neigharrays()
     memory->grow(iatoms, natomneigh, "MLIAPData:iatoms");
     memory->grow(ielems, natomneigh, "MLIAPData:ielems");
     memory->grow(itypes, natomneigh, "MLIAPData:itypes");
-    memory->grow(ix, natomneigh, 3, "MLIAPData:ix");
     memory->grow(numneighs, natomneigh, "MLIAPData:numneighs");
     natomneigh_max = natomneigh;
   }
@@ -248,9 +246,6 @@ void MLIAPData::grow_neigharrays()
     const double xtmp = x[i][0];
     const double ytmp = x[i][1];
     const double ztmp = x[i][2];
-    ix[i][0] = x[i][0];
-    ix[i][1] = x[i][1];
-    ix[i][2] = x[i][2];
     const int itype = type[i];
     const int ielem = map[itype];
 
@@ -275,7 +270,7 @@ void MLIAPData::grow_neigharrays()
   if (nneigh_max < nneigh) {
     memory->grow(pair_i, nneigh, "MLIAPData:pair_i");
     memory->grow(jatoms, nneigh, "MLIAPData:jatoms");
-    memory->grow(cpy_frstngh, natomneigh, nneigh, "MLIAPData:cpy_frstngh");
+    memory->grow(lmp_firstneigh, natomneigh, nneigh, "MLIAPData:lmp_firstneigh");
     memory->grow(jelems, nneigh, "MLIAPData:jelems");
     memory->grow(rij, nneigh, 3, "MLIAPData:rij");
     if (gradgradflag == 0) memory->grow(graddesc, nneigh, ndescriptors, 3, "MLIAPData:graddesc");
@@ -304,13 +299,12 @@ double MLIAPData::memory_usage()
   bytes += (double) natomneigh_max * sizeof(int);    // iatoms
   bytes += (double) natomneigh_max * sizeof(int);    // ielems
   bytes += (double) natomneigh_max * sizeof(int);    // itypes
-  bytes += (double) natomneigh_max * 3 * sizeof(int);// ix
   bytes += (double) natomneigh_max * sizeof(int);    // numneighs
 
   bytes += (double) nneigh_max * sizeof(int);                 // pair_i
   bytes += (double) nneigh_max * sizeof(int);                 // jatoms
   bytes += (double) nneigh_max * sizeof(int);                 // jelems
-  bytes += (double) nneigh_max * natomneigh_max * sizeof(int);// cpy_frstngh
+  bytes += (double) nneigh_max * natomneigh_max * sizeof(int);// lmp_firstneigh
   bytes += (double) nneigh_max * 3 * sizeof(double);          // rij"
 
   if (gradgradflag == 0)
diff --git a/src/ML-IAP/mliap_data.h b/src/ML-IAP/mliap_data.h
index 6dfc0ec9b6..bfc3928e6f 100644
--- a/src/ML-IAP/mliap_data.h
+++ b/src/ML-IAP/mliap_data.h
@@ -74,8 +74,7 @@ class MLIAPData : protected Pointers {
   int *jatoms;                   // index of each neighbor
   int *jelems;                   // element of each neighbor
   int *elems;                    // element of each atom in or not in the neighborlist
-  int **cpy_frstngh;             // index of each neighbor for external evaluators
-  double **ix;                   // neighbor positions for external evaluators
+  int **lmp_firstneigh;          // copy of list->firstneigh for external evaluators
   double **rij;                  // distance vector of each neighbor
   double ***graddesc;            // descriptor gradient w.r.t. each neighbor
   int eflag;                     // indicates if energy is needed
diff --git a/src/ML-IAP/mliap_descriptor_ace.cpp b/src/ML-IAP/mliap_descriptor_ace.cpp
index f89b5c2fd6..27d1d59242 100644
--- a/src/ML-IAP/mliap_descriptor_ace.cpp
+++ b/src/ML-IAP/mliap_descriptor_ace.cpp
@@ -61,26 +61,23 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Point
 {
 
   acemlimpl = new ACE_ML_impl;
-  int ntypes = atom->ntypes;
   allocated_elements = 0;
   //read in file with CG coefficients or c_tilde coefficients
-  //auto coeff_file_name = utils::get_potential_file_path(yacefilename);
-  //char*  ctilde_file_name = yacefilename;
-  //ctilde_file = *ctilde_file_name
+  //auto ctilde_file = utils::get_potential_file_path(yacefilename);
+  //acemlimpl -> basis_set = new ACECTildeBasisSet(std::string(1,ctilde_file));
+  ctilde_file = yacefilename; 
   delete acemlimpl -> basis_set;
-  //acemlimpl -> basis_set = new ACECTildeBasisSet(ctilde_file);
-  //acemlimpl -> basis_set = new ACECTildeBasisSet(&ctilde_file_name);
-  acemlimpl -> basis_set = new ACECTildeBasisSet("coupling_coefficients.yace");
-  //ntypes = acemlimpl -> basis_set->nelements;
+  acemlimpl -> basis_set = new ACECTildeBasisSet(ctilde_file);
+  nelements = acemlimpl -> basis_set->nelements;
   int tot_num = 0;
-  for (int mu = 0; mu <  ntypes; mu++) {
+  for (int mu = 0; mu <  nelements; mu++) {
     if ( max_num < acemlimpl -> basis_set->total_basis_size_rank1[mu] + acemlimpl ->basis_set->total_basis_size[mu]) {
       max_num = acemlimpl -> basis_set->total_basis_size_rank1[mu] + acemlimpl ->basis_set->total_basis_size[mu];
     }
     tot_num += acemlimpl -> basis_set->total_basis_size_rank1[mu] + acemlimpl ->basis_set->total_basis_size[mu];
   }
 
-  ndescriptors = max_num; //n_r1 + n_rp;
+  ndescriptors = max_num;
   nelements = acemlimpl -> basis_set ->nelements;
 
   memory->destroy(cutsq);
@@ -93,11 +90,13 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Point
     elements = new char * [nelements];
     for (int iielem = 0; iielem < nelements; iielem ++){
       elements[iielem] = utils::strdup(acemlimpl->basis_set->elements_name[iielem]);
+      //char* elemi = const_cast<char*>(acemlimpl->basis_set->elements_name[iielem].data());
+      //elements[iielem] = elemi;
     }
     allocated_elements = 1;
   }
   
-  memory->create(cutsq,ntypes+1,ntypes+1,"mliap/descriptor/ace:cutsq");
+  memory->create(cutsq,nelements+1,nelements+1,"mliap/descriptor/ace:cutsq");
   float icmax = 0.0;
   float icuti, icutj;
   for (int mui = 0; mui < acemlimpl -> basis_set ->nelements; mui++) {
@@ -116,7 +115,7 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Point
     if (cuti > cutmax) cutmax = cuti;
     
     cutsq[mui][mui] = ((2*cuti*cutfac)*(2*cuti*cutfac));
-    for (int muj = mui + 1; muj < ntypes; muj++) {
+    for (int muj = mui + 1; muj < nelements; muj++) {
       cutj = acemlimpl -> basis_set->radial_functions->cut(mui, muj);
       cutsq[mui][muj] = cutsq[muj][mui] = ((2*cuti *cutfac)*(2*cutj*cutfac));
     }
@@ -134,9 +133,6 @@ void MLIAPDescriptorACE::allocate()
 MLIAPDescriptorACE::~MLIAPDescriptorACE()
 {
   delete acemlimpl;
-  if (allocated) {
-    memory->destroy(cutsq);
-  }
 }
 
 /* ----------------------------------------------------------------------
@@ -148,7 +144,6 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data)
   int max_jnum = -1;
   int nei = 0;
   int jtmp =0;
-  int ntypes = atom->ntypes;
   for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) {
     int itmp = data->iatoms[iitmp];
     jtmp = data->numneighs[iitmp];
@@ -157,24 +152,20 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data)
       max_jnum = jtmp;
     }
   }
-  delete acemlimpl -> basis_set;
-  acemlimpl -> basis_set = new ACECTildeBasisSet("coupling_coefficients.yace");
-
 
   for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int i = data->iatoms[ii];
     const int ielemx = data->ielems[ii];
     const int jnum = data->numneighs[ii];
-    int elem_offset = ndescriptors * ielemx; //data->ielems[ii];
 
     delete acemlimpl -> ace;
     acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set);
     acemlimpl -> ace->compute_projections = 1;
     acemlimpl -> ace->compute_b_grad = 1;
 
-    acemlimpl -> ace->element_type_mapping.init(ntypes+1);
-    for (int ik = 1; ik <= ntypes; ik++) {
-      for(int mu = 0; mu < ntypes; mu++){
+    acemlimpl -> ace->element_type_mapping.init(nelements+1);
+    for (int ik = 1; ik <= nelements; ik++) {
+      for(int mu = 0; mu < nelements; mu++){
         if (mu != -1) {
           if (mu == ik - 1) {
             acemlimpl -> ace->element_type_mapping(ik) = mu;
@@ -185,7 +176,7 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data)
     
     
     acemlimpl -> ace->resize_neighbours_cache(jnum);
-    acemlimpl -> ace->compute_atom(ii, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]);
+    acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->lmp_firstneigh[ii]);
     for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++){
       data->descriptors[ii][icoeff] = acemlimpl -> ace -> projections(icoeff);
     }
@@ -206,9 +197,7 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
   int max_jnum = -1;
   int nei = 0;
   int jtmp =0;
-  int ntypes = atom->ntypes;
   for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) {
-    //int itmp = ilist[iitmp];
     int itmp = data->iatoms[iitmp];
     jtmp = data->numneighs[iitmp];
     nei = nei + jtmp;
@@ -221,13 +210,12 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
   for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int i = data->iatoms[ii];
     const int ielem = data->ielems[ii];
-    int elem_offset = max_num * ielem;
     delete acemlimpl -> ace;
     acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set);
     acemlimpl -> ace->compute_projections = 1;
     acemlimpl -> ace->compute_b_grad = 1;
-    acemlimpl -> ace->element_type_mapping.init(ntypes+1);
-    for (int ik = 1; ik <= ntypes; ik++) {
+    acemlimpl -> ace->element_type_mapping.init(nelements+1);
+    for (int ik = 1; ik <= nelements; ik++) {
       for(int mu = 0; mu < acemlimpl -> basis_set ->nelements; mu++){
         if (mu != -1) {
           if (mu == ik - 1) {
@@ -240,7 +228,7 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
 
     const int jnum = data->numneighs[ii];
     acemlimpl -> ace->resize_neighbours_cache(jnum);
-    acemlimpl -> ace->compute_atom(ii, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]);
+    acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->lmp_firstneigh[ii]);
     int ij0 = ij;
     int ninside = 0;
     for (int jj = 0; jj < jnum; jj++) {
@@ -249,7 +237,7 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
     }
 
     ij = ij0;
-    const int* const jlist = data->cpy_frstngh[ii];
+    const int* const jlist = data->lmp_firstneigh[ii];
     double **x = atom->x;
     const double xtmp = x[i][0];
     const double ytmp = x[i][1];
@@ -257,11 +245,17 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
 
     for (int jj = 0; jj < jnum; jj++) {
       const int j = jlist[jj];
+      for (int idim = 0; idim < 3; idim++){
+        fij[idim] = 0.0;
+      }
       for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) {
         DOUBLE_TYPE fx_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,0)*data->betas[ii][iicoeff];
         DOUBLE_TYPE fy_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,1)*data->betas[ii][iicoeff];
         DOUBLE_TYPE fz_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,2)*data->betas[ii][iicoeff];
         // add force contribution from each descriptor
+        fij[0]+=fx_dB;
+        fij[1]+=fy_dB;
+        fij[2]+=fz_dB;
         f[i][0] += fx_dB;
         f[i][1] += fy_dB;
         f[i][2] += fz_dB;
@@ -287,7 +281,6 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
 void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data)
 {
   int ij = 0;
-  int ntypes = atom->ntypes;
 
   int max_jnum = -1;
   int nei = 0;
@@ -308,12 +301,9 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data)
     acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set);
     acemlimpl -> ace->compute_projections = 1;
     acemlimpl -> ace->compute_b_grad = 1;
-    int n_r1, n_rp = 0;
-    n_r1 = acemlimpl -> basis_set->total_basis_size_rank1[0];
-    n_rp = acemlimpl -> basis_set->total_basis_size[0];
 
-    acemlimpl -> ace->element_type_mapping.init(ntypes+1);
-    for (int ik = 1; ik <= ntypes; ik++) {
+    acemlimpl -> ace->element_type_mapping.init(nelements+1);
+    for (int ik = 1; ik <= nelements; ik++) {
       for(int mu = 0; mu < acemlimpl -> basis_set ->nelements; mu++){
         if (mu != -1) {
           if (mu == ik - 1) {
@@ -326,12 +316,10 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data)
 
 
     const int jnum = data->numneighs[ii];
-    const int* const jlist = data->cpy_frstngh[ii];
+    const int* const jlist = data->lmp_firstneigh[ii];
     acemlimpl -> ace->resize_neighbours_cache(jnum);
-    acemlimpl -> ace->compute_atom(ii, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]);
+    acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->lmp_firstneigh[ii]);
     for (int jj = 0; jj < jnum; jj++) {
-      const int jt = data->jatoms[ij];
-      const int jtt = data->jatoms[jj];
       const int j = jlist[jj];
         for (int inz = 0; inz < data->gamma_nnz; inz++) {
           const int l = data->gamma_row_index[ii][inz];
@@ -362,7 +350,6 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
   int max_jnum = -1;
   int nei = 0;
   int jtmp =0;
-  int ntypes = atom->ntypes;
   for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) {
     int itmp = data->iatoms[iitmp];
     jtmp = data->numneighs[iitmp];
@@ -374,18 +361,13 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
   for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int i = data->iatoms[ii];
     const int ielem = data->ielems[ii];
-    int elem_offset = max_num * ielem;
-    // ensure rij, inside, wj, and rcutij are of size jnum
     delete acemlimpl -> ace;
     acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set);
     acemlimpl -> ace->compute_projections = 1;
     acemlimpl -> ace->compute_b_grad = 1;
-    int n_r1, n_rp = 0;
-    n_r1 = acemlimpl -> basis_set->total_basis_size_rank1[0];
-    n_rp = acemlimpl -> basis_set->total_basis_size[0];
 
-    acemlimpl -> ace->element_type_mapping.init(ntypes+1);
-    for (int ik = 1; ik <= ntypes; ik++) {
+    acemlimpl -> ace->element_type_mapping.init(nelements+1);
+    for (int ik = 1; ik <= nelements; ik++) {
       for(int mu = 0; mu < acemlimpl -> basis_set ->nelements; mu++){
         if (mu != -1) {
           if (mu == ik - 1) {
@@ -395,10 +377,10 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
       }
     }
 
-    const int* const jlist = data->cpy_frstngh[ii];
+    const int* const jlist = data->lmp_firstneigh[ii];
     const int jnum = data->numneighs[ii];
     acemlimpl -> ace->resize_neighbours_cache(jnum);
-    acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]);
+    acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->lmp_firstneigh[ii]);
     int ij0 = ij;
     int ninside = 0;
     for (int jj = 0; jj < jnum; jj++) {
diff --git a/src/ML-IAP/mliap_descriptor_ace.h b/src/ML-IAP/mliap_descriptor_ace.h
index 435746becf..9b6ab4d14d 100644
--- a/src/ML-IAP/mliap_descriptor_ace.h
+++ b/src/ML-IAP/mliap_descriptor_ace.h
@@ -34,7 +34,7 @@ class MLIAPDescriptorACE : public MLIAPDescriptor {
   int max_num=0;
   //char* ctilde_file_name = nullptr;
   //char* ctilde_file ="coupling_coefficients.yace";
-  //char *const ctilde_file = nullptr;
+  char* ctilde_file;
 
  protected:
   virtual void allocate();

From 414fdeb3ee554d5c9dad2fd2e91002132ebf1757 Mon Sep 17 00:00:00 2001
From: James Michael Goff <goffjimmy1@gmail.com>
Date: Wed, 14 Feb 2024 15:42:04 -0700
Subject: [PATCH 055/149] cleanup and whitespace

---
 src/ML-IAP/mliap_descriptor_ace.cpp | 20 ++++++++++----------
 src/ML-IAP/mliap_descriptor_ace.h   |  2 --
 2 files changed, 10 insertions(+), 12 deletions(-)

diff --git a/src/ML-IAP/mliap_descriptor_ace.cpp b/src/ML-IAP/mliap_descriptor_ace.cpp
index 27d1d59242..2604a3d974 100644
--- a/src/ML-IAP/mliap_descriptor_ace.cpp
+++ b/src/ML-IAP/mliap_descriptor_ace.cpp
@@ -65,7 +65,7 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Point
   //read in file with CG coefficients or c_tilde coefficients
   //auto ctilde_file = utils::get_potential_file_path(yacefilename);
   //acemlimpl -> basis_set = new ACECTildeBasisSet(std::string(1,ctilde_file));
-  ctilde_file = yacefilename; 
+  ctilde_file = yacefilename;
   delete acemlimpl -> basis_set;
   acemlimpl -> basis_set = new ACECTildeBasisSet(ctilde_file);
   nelements = acemlimpl -> basis_set->nelements;
@@ -81,7 +81,7 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Point
   nelements = acemlimpl -> basis_set ->nelements;
 
   memory->destroy(cutsq);
-  
+
   if (allocated_elements) {
     for (int iielem = 0; iielem < nelements; iielem++) delete[] elements[iielem];
     delete[] elements;
@@ -95,12 +95,12 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Point
     }
     allocated_elements = 1;
   }
-  
+
   memory->create(cutsq,nelements+1,nelements+1,"mliap/descriptor/ace:cutsq");
   float icmax = 0.0;
   float icuti, icutj;
   for (int mui = 0; mui < acemlimpl -> basis_set ->nelements; mui++) {
-    icuti = acemlimpl -> basis_set->radial_functions->cut(mui, mui); 
+    icuti = acemlimpl -> basis_set->radial_functions->cut(mui, mui);
     if (icuti > icmax) icmax = icuti;
     for (int muj = mui+1; muj < acemlimpl -> basis_set ->nelements; muj++) {
       icutj = acemlimpl -> basis_set->radial_functions->cut(mui, muj);
@@ -113,7 +113,7 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Point
   for (int mui = 0; mui < acemlimpl -> basis_set ->nelements; mui++) {
     cuti = acemlimpl -> basis_set->radial_functions->cut(mui, mui);
     if (cuti > cutmax) cutmax = cuti;
-    
+
     cutsq[mui][mui] = ((2*cuti*cutfac)*(2*cuti*cutfac));
     for (int muj = mui + 1; muj < nelements; muj++) {
       cutj = acemlimpl -> basis_set->radial_functions->cut(mui, muj);
@@ -173,14 +173,14 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data)
         }
       }
     }
-    
-    
+
+
     acemlimpl -> ace->resize_neighbours_cache(jnum);
     acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->lmp_firstneigh[ii]);
     for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++){
       data->descriptors[ii][icoeff] = acemlimpl -> ace -> projections(icoeff);
     }
-  
+
   }
 }
 
@@ -391,7 +391,7 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
     ij = ij0;
     for (int jj = 0; jj < data->numneighs[ii]; jj++) {
       const int jt = data->jatoms[ij];
-      
+
       const int j = jlist[jj];
       int yoffset = ndescriptors;
       int zoffset = ndescriptors*2;
@@ -402,7 +402,7 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
       // Accumulate dB_k^i/dRi, dB_k^i/dRj
         data->graddesc[ij][iicoeff][0] = fx_dB;
         data->graddesc[ij][iicoeff][1] = fy_dB;
-        data->graddesc[ij][iicoeff][2] = fz_dB; 
+        data->graddesc[ij][iicoeff][2] = fz_dB;
 
       }
       ij++;
diff --git a/src/ML-IAP/mliap_descriptor_ace.h b/src/ML-IAP/mliap_descriptor_ace.h
index 9b6ab4d14d..db6e7ce7b8 100644
--- a/src/ML-IAP/mliap_descriptor_ace.h
+++ b/src/ML-IAP/mliap_descriptor_ace.h
@@ -32,8 +32,6 @@ class MLIAPDescriptorACE : public MLIAPDescriptor {
   double rcutfac;
   int allocated=0;
   int max_num=0;
-  //char* ctilde_file_name = nullptr;
-  //char* ctilde_file ="coupling_coefficients.yace";
   char* ctilde_file;
 
  protected:

From f19d9a9f4e45d7226ab1c7c5746d57d2b7e9a74e Mon Sep 17 00:00:00 2001
From: James Michael Goff <goffjimmy1@gmail.com>
Date: Wed, 14 Feb 2024 16:18:56 -0700
Subject: [PATCH 056/149] ACE mliap examples

---
 .../mliap/ace/Ta_example/FitTorch_Pytorch.pt  | Bin 244585 -> 0 bytes
 .../ace/Ta_example/Ta06A.ace.pytorch.mliap    |  18 -
 examples/mliap/ace/Ta_example/Ta_Pytorch.pt   | Bin 244585 -> 0 bytes
 .../ace/Ta_example/coupling_coefficients.yace | 140 -----
 .../ace/Ta_example/in.mliap.pytorch.ace.Ta06A |  53 --
 examples/mliap/ace/Ta_example/in.numdiff      |  76 ---
 .../numerical_diff_reference/force_error.dump | 234 ---------
 .../numerical_diff_reference/in.numdiff       |  72 ---
 .../coupling_coefficients.yace                | 294 -----------
 .../multielement_compute/in.mliap.ace.compute |  25 -
 .../multielement_compute/latte_cell_0.data    | 172 ------
 .../reference/desc_out.dat                    | 494 ------------------
 12 files changed, 1578 deletions(-)
 delete mode 100644 examples/mliap/ace/Ta_example/FitTorch_Pytorch.pt
 delete mode 100644 examples/mliap/ace/Ta_example/Ta06A.ace.pytorch.mliap
 delete mode 100644 examples/mliap/ace/Ta_example/Ta_Pytorch.pt
 delete mode 100644 examples/mliap/ace/Ta_example/coupling_coefficients.yace
 delete mode 100644 examples/mliap/ace/Ta_example/in.mliap.pytorch.ace.Ta06A
 delete mode 100644 examples/mliap/ace/Ta_example/in.numdiff
 delete mode 100644 examples/mliap/ace/Ta_example/numerical_diff_reference/force_error.dump
 delete mode 100644 examples/mliap/ace/Ta_example/numerical_diff_reference/in.numdiff
 delete mode 100644 examples/mliap/ace/multielement_compute/coupling_coefficients.yace
 delete mode 100644 examples/mliap/ace/multielement_compute/in.mliap.ace.compute
 delete mode 100644 examples/mliap/ace/multielement_compute/latte_cell_0.data
 delete mode 100644 examples/mliap/ace/multielement_compute/reference/desc_out.dat

diff --git a/examples/mliap/ace/Ta_example/FitTorch_Pytorch.pt b/examples/mliap/ace/Ta_example/FitTorch_Pytorch.pt
deleted file mode 100644
index a76008f3421eb45ebd7fadc2bd1d85a2a53482ba..0000000000000000000000000000000000000000
GIT binary patch
literal 0
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diff --git a/examples/mliap/ace/Ta_example/Ta06A.ace.pytorch.mliap b/examples/mliap/ace/Ta_example/Ta06A.ace.pytorch.mliap
deleted file mode 100644
index d2f6c4fce4..0000000000
--- a/examples/mliap/ace/Ta_example/Ta06A.ace.pytorch.mliap
+++ /dev/null
@@ -1,18 +0,0 @@
-# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 
-
-# Definition of SNAP potential Ta_Cand06A
-# Assumes 1 LAMMPS atom type
- 
-variable zblcutinner equal 4
-variable zblcutouter equal 4.8
-variable zblz equal 73
-
-# Specify hybrid with SNAP, ZBL
-
-pair_style hybrid/overlay &
-zbl ${zblcutinner} ${zblcutouter} &
-mliap model mliappy Ta_Pytorch.pt &
-descriptor ace coupling_coefficients.yace
-pair_coeff 1 1 zbl ${zblz} ${zblz}
-pair_coeff * * mliap Ta
-
diff --git a/examples/mliap/ace/Ta_example/Ta_Pytorch.pt b/examples/mliap/ace/Ta_example/Ta_Pytorch.pt
deleted file mode 100644
index a76008f3421eb45ebd7fadc2bd1d85a2a53482ba..0000000000000000000000000000000000000000
GIT binary patch
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diff --git a/examples/mliap/ace/Ta_example/coupling_coefficients.yace b/examples/mliap/ace/Ta_example/coupling_coefficients.yace
deleted file mode 100644
index d08374475f..0000000000
--- a/examples/mliap/ace/Ta_example/coupling_coefficients.yace
+++ /dev/null
@@ -1,140 +0,0 @@
-elements: [Ta] 
-E0: [0.000000] 
-deltaSplineBins: 0.001000 
-embeddings:
-  0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
-bonds:
-  [0, 0]: {nradmax: 12, lmax: 5, nradbasemax: 12, radbasename: ChebExpCos, radparameters: [1.275], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 1.275, rcut: 4.25, dcut: 0.01, rcut_in: 1.2, dcut_in: 0.01, inner_cutoff_type: distance}
-functions:
-  0:
-    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [1.0]}
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-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 3, 3], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 3], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 3, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 3, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 3, 3], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [3, 3, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [3, 3, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [3, 3, 3], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 2, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 3, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 3, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [3, 3, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
diff --git a/examples/mliap/ace/Ta_example/in.mliap.pytorch.ace.Ta06A b/examples/mliap/ace/Ta_example/in.mliap.pytorch.ace.Ta06A
deleted file mode 100644
index 1f70422745..0000000000
--- a/examples/mliap/ace/Ta_example/in.mliap.pytorch.ace.Ta06A
+++ /dev/null
@@ -1,53 +0,0 @@
-# Demonstrate MLIAP/PyTorch interface to linear SNAP potential
-
-# Initialize simulation
-
-variable nsteps index 100
-variable nrep equal 4
-variable a equal 3.316
-units           metal
-
-# generate the box and atom positions using a BCC lattice
-
-variable nx equal ${nrep}
-variable ny equal ${nrep}
-variable nz equal ${nrep}
-
-boundary        p p p
-
-lattice         bcc $a
-region          box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box      1 box
-create_atoms    1 box
-
-mass 1 180.88
-
-# choose potential
-
-include Ta06A.ace.pytorch.mliap
-
-# Setup output
-
-compute  eatom all pe/atom
-compute  energy all reduce sum c_eatom
-
-compute  satom all stress/atom NULL
-compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
-variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
-
-thermo_style    custom step temp epair c_energy etotal press v_press
-thermo          10
-thermo_modify norm yes
-
-# Set up NVE run
-
-timestep 0.5e-3
-neighbor 1.0 bin
-neigh_modify once no every 1 delay 0 check yes
-
-# Run MD
-
-velocity all create 300.0 4928459 loop geom
-fix 1 all nve
-run             ${nsteps}
-
diff --git a/examples/mliap/ace/Ta_example/in.numdiff b/examples/mliap/ace/Ta_example/in.numdiff
deleted file mode 100644
index 4813966a68..0000000000
--- a/examples/mliap/ace/Ta_example/in.numdiff
+++ /dev/null
@@ -1,76 +0,0 @@
-# Numerical difference calculation
-# of error in forces, virial stress, and Born matrix
-
-# adjustable parameters
-
-variable    nsteps index 500    # length of run
-variable    nthermo index 1    # thermo output interval  # was 10 before
-variable    ndump index 1     # dump output interval # was 500 before
-variable    nlat index 3        # size of box
-variable    fdelta index 1.0e-4 # displacement size
-variable    vdelta index 1.0e-6 # strain size for numdiff/virial
-variable    bdelta index 1.0e-8 # strain size for numdiff Born matrix
-variable    temp index 10.0     # temperature
-variable    nugget equal 1.0e-6 # regularization for relerr
-
-units  	    metal
-atom_style  atomic
-
-atom_modify	map yes
-lattice 	fcc 5.358000
-region 		box block 0 ${nlat} 0 ${nlat} 0 ${nlat}
-create_box  	1 box
-create_atoms 	1 box
-mass 		1 39.903
-
-velocity     all create ${temp} 2357 mom yes dist gaussian
-
-include      Ta06A.ace.pytorch.mliap
-
-neighbor     0.0 bin
-neigh_modify every 1 delay 0 check no
-
-timestep     0.001
-fix	     nve all nve
-
-# define numerical force calculation
-
-fix	     numforce all numdiff ${nthermo} ${fdelta}
-variable     ferrx atom f_numforce[1]-fx
-variable     ferry atom f_numforce[2]-fy
-variable     ferrz atom f_numforce[3]-fz
-variable     ferrsq atom v_ferrx^2+v_ferry^2+v_ferrz^2
-compute	     faverrsq all reduce ave v_ferrsq
-variable     fsq atom fx^2+fy^2+fz^2
-compute      favsq all reduce ave v_fsq
-variable     frelerr equal sqrt(c_faverrsq/(c_favsq+${nugget}))
-dump errors  all custom ${ndump} force_error.dump v_ferrx v_ferry v_ferrz
-
-# define numerical virial stress tensor calculation
-
-compute 	myvirial all pressure NULL virial
-fix 		numvirial all numdiff/virial ${nthermo} ${vdelta}
-variable 	errxx equal f_numvirial[1]-c_myvirial[1]
-variable 	erryy equal f_numvirial[2]-c_myvirial[2]
-variable 	errzz equal f_numvirial[3]-c_myvirial[3]
-variable 	erryz equal f_numvirial[4]-c_myvirial[6]
-variable 	errxz equal f_numvirial[5]-c_myvirial[5]
-variable 	errxy equal f_numvirial[6]-c_myvirial[4]
-variable 	verrsq equal "v_errxx^2 + &
-                              v_erryy^2 + &
-                              v_errzz^2 + &
-                              v_erryz^2 + &
-                              v_errxz^2 + &
-                              v_errxy^2"
-variable 	vsq equal "c_myvirial[1]^2 + &
-                           c_myvirial[3]^2 + &
-                           c_myvirial[3]^2 + &
-		           c_myvirial[4]^2 + &
-                           c_myvirial[5]^2 + &
-                           c_myvirial[6]^2"
-variable     	vrelerr equal sqrt(v_verrsq/(v_vsq+${nugget}))
-
-
-thermo_style 	custom step temp pe etotal press v_frelerr v_vrelerr 
-thermo 		${nthermo}
-run 		${nsteps}
diff --git a/examples/mliap/ace/Ta_example/numerical_diff_reference/force_error.dump b/examples/mliap/ace/Ta_example/numerical_diff_reference/force_error.dump
deleted file mode 100644
index b097c187da..0000000000
--- a/examples/mliap/ace/Ta_example/numerical_diff_reference/force_error.dump
+++ /dev/null
@@ -1,234 +0,0 @@
-ITEM: TIMESTEP
-0
-ITEM: NUMBER OF ATOMS
-108
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.6073999999999998e+01
-0.0000000000000000e+00 1.6073999999999998e+01
-0.0000000000000000e+00 1.6073999999999998e+01
-ITEM: ATOMS v_ferrx v_ferry v_ferrz
--1.70003e-16 -1.70003e-16 4.44072e-12
-6.93889e-17 -1.5786e-16 4.44074e-12
-0 -1.85615e-16 4.44071e-12
-0 0 4.44075e-12
--1.9082e-16 -4.33681e-19 4.44073e-12
-2.80158e-16 0 4.44072e-12
--1.5786e-16 6.93889e-17 4.44073e-12
-4.98733e-17 5.0307e-17 4.44075e-12
-0 1.05384e-16 4.44072e-12
-0 -1.9082e-16 4.44073e-12
--1.39212e-16 -1.39645e-16 4.44072e-12
-2.43295e-16 -1.62197e-16 4.4407e-12
--1.85615e-16 0 4.44071e-12
-1.04951e-16 0 4.44072e-12
-0 0 4.44069e-12
-0 2.7929e-16 4.44072e-12
--1.6263e-16 2.43295e-16 -1.89085e-16
-2.60209e-16 2.59341e-16 -2.01228e-16
-0 -4.44103e-12 -4.44089e-12
--1.9082e-16 -4.44105e-12 -4.44089e-12
-2.80158e-16 -4.44106e-12 -4.44089e-12
--1.38778e-16 0 -4.44089e-12
-6.245e-17 4.33681e-19 -4.44089e-12
-0 0 -4.44089e-12
-0 6.245e-17 -4.44089e-12
--1.67401e-16 6.54858e-17 -4.44089e-12
-2.63678e-16 8.54351e-17 -4.44089e-12
--1.5786e-16 -1.9082e-16 -4.44089e-12
-6.59195e-17 -1.66967e-16 -4.44089e-12
-0 -1.71304e-16 -4.44089e-12
-0 0 -4.44089e-12
--1.7087e-16 0 -4.44089e-12
-4.44113e-12 4.44089e-12 4.44089e-12
-4.44072e-12 4.44117e-12 4.44089e-12
--4.44081e-12 4.44116e-12 4.44089e-12
-0 4.44113e-12 4.44089e-12
--1.5786e-16 -1.5786e-16 4.44096e-12
-4.98733e-17 -1.45717e-16 4.44094e-12
-0 -1.73472e-16 4.441e-12
-0 0 8.88185e-12
--1.67401e-16 -4.33681e-19 8.88185e-12
-2.63678e-16 4.33681e-19 8.88187e-12
--1.45717e-16 4.98733e-17 8.88183e-12
-3.03577e-17 3.07913e-17 8.88181e-12
-0 8.54351e-17 8.88187e-12
-0 -1.66533e-16 8.88185e-12
--1.15359e-16 -1.14492e-16 8.88185e-12
-2.27249e-16 -1.39645e-16 8.88187e-12
--1.73472e-16 4.44089e-12 1.04951e-16
-8.54351e-17 4.44089e-12 4.44098e-12
-0 4.44089e-12 4.44103e-12
-0 2.62811e-16 8.54351e-17
--1.39212e-16 2.28116e-16 8.84709e-17
-2.43729e-16 2.43295e-16 1.0842e-16
-0 4.44073e-12 -1.91253e-16
--1.39212e-16 4.44072e-12 -1.40079e-16
-2.43295e-16 4.4407e-12 -1.6263e-16
--1.5786e-16 4.33681e-19 -1.90386e-16
-6.59195e-17 0 -1.68268e-16
-0 -4.33681e-19 -1.72605e-16
-4.33681e-19 6.63532e-17 -1.68268e-16
--1.15359e-16 6.93889e-17 -1.16226e-16
-2.27249e-16 8.89046e-17 -1.4138e-16
--1.76942e-16 -1.39212e-16 -1.38344e-16
-6.93889e-17 -1.15359e-16 -1.16226e-16
-0 -1.19696e-16 -1.18829e-16
--4.33681e-19 0 -1.72605e-16
--1.19696e-16 -8.88178e-12 -4.44101e-12
-2.02963e-16 -8.88178e-12 -4.44104e-12
--1.89085e-16 -4.44065e-12 -4.44106e-12
-8.89046e-17 -4.44067e-12 -8.88193e-12
--4.44089e-12 -4.44069e-12 -4.44104e-12
--1.85615e-16 4.44071e-12 -8.88178e-12
-1.04951e-16 4.44072e-12 -8.88178e-12
-0 4.44069e-12 -8.88178e-12
-0 0 -8.88179e-12
--1.7087e-16 -4.33681e-19 -8.88178e-12
-2.38524e-16 0 -8.88179e-12
--1.73472e-16 1.04951e-16 -8.88178e-12
-8.54351e-17 8.54351e-17 -8.88179e-12
-0 1.39645e-16 -8.88179e-12
-0 -1.7087e-16 -8.88178e-12
--1.19262e-16 -4.44101e-12 -8.88178e-12
-2.02963e-16 -4.44103e-12 -8.88178e-12
-4.44069e-12 -4.44089e-12 -4.44089e-12
--4.44075e-12 -4.44089e-12 -4.44089e-12
-0 -4.44089e-12 -4.44089e-12
-0 4.44113e-12 -4.44089e-12
--1.42681e-16 4.4411e-12 -4.44089e-12
-2.2031e-16 4.44111e-12 -4.44089e-12
-0 -1.70003e-16 2.78857e-16
--1.6263e-16 -1.89085e-16 2.43729e-16
-2.58474e-16 -2.01228e-16 2.59341e-16
--1.70003e-16 0 2.78857e-16
-8.54351e-17 4.33681e-19 2.64112e-16
-0 0 2.39392e-16
-0 8.50015e-17 2.62377e-16
--1.39212e-16 8.89046e-17 2.26815e-16
-2.43729e-16 1.0842e-16 2.43729e-16
--1.89085e-16 -1.6263e-16 2.43729e-16
-8.89046e-17 -1.39212e-16 2.26815e-16
-0 -1.42681e-16 2.04697e-16
-0 0 2.39392e-16
--1.42681e-16 0 2.04697e-16
-2.18575e-16 0 2.19009e-16
--2.01228e-16 2.59341e-16 2.59341e-16
-1.0842e-16 2.43729e-16 2.43729e-16
-0 2.18575e-16 2.19009e-16
-ITEM: TIMESTEP
-500
-ITEM: NUMBER OF ATOMS
-108
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 1.6073999999999998e+01
-0.0000000000000000e+00 1.6073999999999998e+01
-0.0000000000000000e+00 1.6073999999999998e+01
-ITEM: ATOMS v_ferrx v_ferry v_ferrz
--1.3776e-10 2.47272e-10 -3.28864e-10
--2.41697e-10 1.01804e-10 5.23161e-11
-1.05049e-10 -2.15415e-10 -8.92249e-11
--5.67845e-11 -1.42956e-10 2.87984e-10
--1.89563e-10 2.33915e-11 1.77797e-10
-5.64386e-12 -1.40725e-10 2.11666e-10
-1.79474e-10 5.26194e-11 7.01598e-11
--1.26354e-10 1.60715e-11 -1.16155e-10
-1.88433e-10 7.20246e-11 6.80476e-11
-9.5471e-11 -2.07041e-10 5.19479e-11
-2.38244e-11 1.825e-10 -2.83878e-10
--1.5185e-10 1.84394e-10 -7.86389e-11
--8.81272e-11 1.62343e-11 9.85176e-11
-8.94604e-11 -1.65739e-12 1.28668e-10
-1.54379e-10 -1.79534e-10 2.66559e-10
-9.45847e-11 -5.87442e-11 1.55227e-10
-1.15658e-10 -1.60218e-10 1.21751e-11
--2.80168e-10 9.90372e-11 -1.27114e-10
-1.11145e-10 5.18136e-11 -3.0418e-11
--9.83397e-11 1.73196e-10 1.15687e-10
--5.74285e-11 2.51531e-11 9.7697e-12
-1.42362e-10 -9.5646e-11 -1.73654e-10
--7.39821e-11 -3.20981e-11 -1.78449e-10
--2.51951e-10 -1.15197e-10 8.82936e-11
-3.35573e-10 -2.75032e-10 -3.1707e-10
-1.22688e-10 -2.27996e-10 1.47766e-10
--1.37771e-10 5.33214e-12 -5.85577e-11
--1.70622e-10 3.12829e-10 -1.08447e-11
--1.73536e-10 -1.02976e-10 7.83582e-11
--6.68286e-12 -8.49568e-11 6.82726e-11
--1.7133e-11 3.19051e-10 -2.68584e-10
-2.23857e-10 8.36696e-11 -5.43273e-11
--6.24681e-12 7.01483e-12 -1.35879e-10
-2.33202e-10 -2.00896e-10 2.73521e-10
--1.31892e-10 6.05411e-11 3.54368e-11
-1.6424e-10 -2.71671e-10 -5.86501e-11
--1.39463e-11 -5.81513e-11 -3.01565e-10
--6.34934e-12 -2.72284e-11 1.14104e-10
-1.12429e-10 -2.01987e-10 -2.18914e-10
-8.71607e-11 5.52618e-11 -4.93286e-11
--2.18783e-10 -3.32576e-11 -2.89466e-10
--1.67884e-11 -8.16377e-11 9.96883e-11
--3.33057e-10 -1.66266e-10 2.67318e-10
--5.82787e-11 6.04089e-11 6.6292e-11
-1.91093e-11 2.3181e-10 -1.96098e-10
-5.11125e-11 1.12249e-10 3.87786e-10
-9.09899e-11 -1.57395e-10 -3.16673e-10
--1.46917e-10 -8.38336e-11 1.12849e-10
-9.48542e-12 -9.77006e-11 -1.52892e-10
--8.43689e-11 1.94004e-10 1.03202e-10
-1.38461e-10 1.19281e-10 -5.49165e-11
-4.62478e-11 9.47571e-11 -2.00772e-11
--2.93004e-11 2.99581e-11 1.06484e-10
--2.49249e-10 1.32561e-11 -9.25232e-11
-1.68231e-10 -2.38684e-11 -1.64172e-10
--2.3154e-10 -1.6209e-10 -1.54156e-10
--7.44595e-11 8.23192e-11 1.09241e-10
--8.66415e-11 1.92223e-10 1.68339e-10
--7.12903e-12 -3.91225e-11 -1.46808e-10
-2.81078e-10 2.09221e-10 5.19054e-10
-1.33327e-10 2.87604e-10 1.85848e-10
--1.77755e-10 -6.877e-11 1.23268e-10
-6.54644e-13 -1.84329e-11 -6.09743e-11
-3.02108e-10 5.19683e-11 3.13886e-10
--1.66554e-10 -2.36886e-10 2.83899e-10
-4.30115e-10 6.74615e-11 2.07986e-10
-2.76612e-11 -2.24249e-10 -2.59811e-10
--3.65799e-12 4.70878e-11 7.68043e-11
-9.82275e-11 -3.51711e-10 6.80762e-11
--3.68015e-11 3.30873e-12 1.40977e-10
--2.32046e-10 2.97306e-11 -2.27689e-10
--2.04805e-10 1.72586e-10 -1.67954e-10
--3.9955e-10 2.92143e-10 4.21952e-11
-8.50465e-11 -8.00231e-11 1.11889e-12
-1.96812e-10 1.92032e-10 1.05057e-10
--1.12763e-10 3.7697e-10 -3.3687e-11
-1.98275e-10 3.73163e-10 3.62537e-11
--5.24916e-11 -1.05259e-10 -2.60468e-10
-1.17582e-11 3.79021e-11 -1.22134e-10
--1.22277e-11 1.49988e-10 8.18378e-11
-1.09992e-10 -2.9566e-10 -1.14248e-10
--1.50336e-10 -9.98117e-11 -5.42109e-10
--2.48108e-10 3.93239e-11 -2.61267e-10
--1.91012e-10 -3.2863e-11 -2.8852e-10
--1.54055e-10 -9.63702e-12 1.39615e-10
-8.58463e-11 1.00663e-10 1.28437e-10
-9.69413e-11 -4.0911e-11 1.61141e-10
-2.3482e-10 -7.52639e-11 -3.10965e-11
-6.72632e-11 3.32637e-11 1.44226e-10
-2.09652e-10 -9.75756e-12 4.6282e-11
--2.18177e-10 -4.11436e-11 3.03962e-10
-8.21879e-12 -7.75314e-11 4.52972e-11
-1.85027e-11 -1.42285e-10 8.0357e-11
-1.8043e-10 -3.69802e-10 -1.85688e-10
-1.51044e-10 1.85886e-10 -1.21116e-10
--3.83219e-11 -6.44858e-11 -2.28935e-10
-2.43517e-10 -8.0455e-11 -1.83719e-11
--2.93897e-10 -9.12731e-11 -1.7552e-10
--1.85963e-10 2.3358e-10 -1.2909e-10
-3.62023e-11 9.03903e-11 5.6199e-11
-3.06953e-10 -2.85687e-10 2.32101e-10
-3.24893e-10 3.94381e-11 1.91749e-10
--4.38448e-11 1.8545e-10 -2.72547e-11
--1.38376e-10 6.95532e-11 1.42392e-10
-7.23818e-11 1.65909e-12 -3.54841e-11
--1.47706e-10 -6.05487e-11 8.23716e-11
-8.60403e-11 -1.08309e-10 -1.21542e-10
-2.60305e-11 6.84718e-11 -2.40918e-11
diff --git a/examples/mliap/ace/Ta_example/numerical_diff_reference/in.numdiff b/examples/mliap/ace/Ta_example/numerical_diff_reference/in.numdiff
deleted file mode 100644
index 05c47d8547..0000000000
--- a/examples/mliap/ace/Ta_example/numerical_diff_reference/in.numdiff
+++ /dev/null
@@ -1,72 +0,0 @@
-# Demonstrate MLIAP/PyTorch interface to linear SNAP potential
-
-# Initialize simulation
-
-# Initialize simulation
-variable    nthermo index 10    # thermo output interval 
-variable    ndump index 10     # dump output interval
-variable    fdelta index 1.0e-4 # displacement size
-variable    vdelta index 1.0e-6 # strain size for numdiff/virial
-variable    bdelta index 1.0e-8 # strain size for numdiff Born matrix
-variable    temp index 10.0     # temperature
-variable    nugget equal 1.0e-6 # regularization for relerr
-
-variable nsteps index 100
-units           metal
-atom_modify     map yes
-
-variable nrep equal 1
-variable a equal 3.316
-
-# generate the box and atom positions using a BCC lattice
-
-variable nx equal ${nrep}
-variable ny equal ${nrep}
-variable nz equal ${nrep}
-
-boundary        p p p
-
-lattice         bcc $a
-region          box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box      1 box
-create_atoms    1 box
-
-mass 1 180.88
-
-# choose potential
-
-include Ta06A.ace.pytorch.mliap
-
-# Set up NVE run
-
-velocity all create 300.0 4928459 loop geom
-fix 1 all nve
-timestep 0.5e-3
-neighbor 1.0 bin
-neigh_modify once no every 1 delay 0 check yes
-
-# Run MD
-compute  eatom all pe/atom
-compute  energy all reduce sum c_eatom
-
-compute  satom all stress/atom NULL
-compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
-variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
-
-
-fix          numforce all numdiff ${nthermo} ${fdelta}
-variable     ferrx atom f_numforce[1]-fx
-variable     ferry atom f_numforce[2]-fy
-variable     ferrz atom f_numforce[3]-fz
-variable     ferrsq atom v_ferrx^2+v_ferry^2+v_ferrz^2
-compute      faverrsq all reduce ave v_ferrsq
-variable     fsq atom fx^2+fy^2+fz^2
-compute      favsq all reduce ave v_fsq
-variable     frelerr equal sqrt(c_faverrsq/(c_favsq+${nugget}))
-dump errors  all custom ${ndump} force_error.dump v_ferrx v_ferry v_ferrz
-
-thermo_style    custom step temp v_frelerr
-
-run             ${nsteps}
-
-
diff --git a/examples/mliap/ace/multielement_compute/coupling_coefficients.yace b/examples/mliap/ace/multielement_compute/coupling_coefficients.yace
deleted file mode 100644
index 2953222216..0000000000
--- a/examples/mliap/ace/multielement_compute/coupling_coefficients.yace
+++ /dev/null
@@ -1,294 +0,0 @@
-elements: [H, N, O] 
-E0: [0.000000, 0.000000, 0.000000] 
-deltaSplineBins: 0.001000 
-embeddings:
-  0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
-  1: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
-  2: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
-bonds:
-  [0, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.0, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
-  [0, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
-  [0, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
-  [1, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
-  [1, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 4.4, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
-  [1, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
-  [2, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
-  [2, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
-  [2, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
-functions:
-  0:
-    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
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-    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-  1:
-    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
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-    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
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-    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
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-    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
-    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
-    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
-    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
-    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-  2:
-    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
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-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
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-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
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-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
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-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
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-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
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-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
-    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
-    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
-    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
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-    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
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-    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
-    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
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-    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
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-    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
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-    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
-    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
diff --git a/examples/mliap/ace/multielement_compute/in.mliap.ace.compute b/examples/mliap/ace/multielement_compute/in.mliap.ace.compute
deleted file mode 100644
index 40000b5493..0000000000
--- a/examples/mliap/ace/multielement_compute/in.mliap.ace.compute
+++ /dev/null
@@ -1,25 +0,0 @@
-#info all out log
-units  metal
-atom_style  atomic
-boundary    p p p
-atom_modify    map hash
-read_data  latte_cell_0.data
-mass  1 1.00
-mass  2 14.00
-mass  3 15.999
-
-pair_style     zero 5.7
-pair_coeff     * *
-
-
-compute   	ace all mliap descriptor ace coupling_coefficients.yace model linear gradgradflag 1
-
-thermo 1
-thermo_style  custom step c_ace[1][1]
-thermo_modify   norm no
-
-fix             pc all ave/time 1 1 1 c_ace[*] file desc_out.dat  mode vector
-
-
-run 0
-
diff --git a/examples/mliap/ace/multielement_compute/latte_cell_0.data b/examples/mliap/ace/multielement_compute/latte_cell_0.data
deleted file mode 100644
index b18ec13a4d..0000000000
--- a/examples/mliap/ace/multielement_compute/latte_cell_0.data
+++ /dev/null
@@ -1,172 +0,0 @@
-latte_cell_0.data (written by ASE) 
-
-161 	 atoms 
-3  atom types
-0.0                      12  xlo xhi
-0.0                      12  ylo yhi
-0.0                      12  zlo zhi
-
-
-Atoms 
-
-     1   3      1.2688096799999999      2.0079938400000001      2.7446829899999998
-     2   1      1.5343068200000001      2.0638766500000001      3.7105626900000002
-     3   1      1.7848279600000001      2.6755003400000001      2.2268847200000002
-     4   1              1.56251195      1.1089126899999999      2.3978115199999999
-     5   1             11.61728216              5.71881094      2.4732045999999999
-     6   2      6.5501865600000002      4.7439566800000001      3.6526025500000001
-     7   1      6.4564895299999998      4.1571673000000002      2.6975267999999999
-     8   2               2.0835561              1.59406078      8.5498047600000007
-     9   1      1.1041162499999999      1.4971771599999999      8.1507879200000009
-    10   1              2.60115534      2.2945960400000001              7.95374187
-    11   1      1.9817723300000001      2.0194066400000001      9.5128239400000005
-    12   1     0.99333338000000004      3.6983907299999998      8.1903947899999991
-    13   3      4.9484070999999998      5.3645501400000004              9.16152503
-    14   1      9.0716170599999995      9.3748453999999999      4.2276462400000003
-    15   2     0.30864418999999998      7.7136657499999997      2.9274995599999998
-    16   1              0.47661671              10.1807211              3.71160091
-    17   1              1.07465334      7.8226921999999997      3.5771466900000002
-    18   1     0.38402249999999999      8.3770493300000002      2.1748437100000002
-    19   1      11.435413410000001      7.7903735999999997      3.4040245499999999
-    20   3      6.1570384599999999             10.25988474              3.50899568
-    21   1      5.5932224399999999      9.5632944700000007      3.1446559000000001
-    22   2      1.7785569000000001      7.6312579300000003      9.1488452299999992
-    23   1      2.5594048599999999              6.96832838      9.3069700199999996
-    24   1              2.12441551      8.4547986999999996      8.6428622900000001
-    25   1              1.04552782      7.1697722800000001      8.5894244999999998
-    26   1     0.34824445999999998             10.17844028      9.1629463799999993
-    27   3      5.9638830399999998      10.723709400000001      9.4568803900000002
-    28   1      6.5890835699999997      10.926486110000001      8.7981925800000003
-    29   2      7.1065890400000002              1.83029753      3.3452543600000002
-    30   1      6.9229304999999997      1.8465022099999999      4.3089037100000001
-    31   1      8.0780433600000006      1.9303052199999999      3.2089521400000001
-    32   1      5.6795373600000003      10.471831630000001      4.3244390499999996
-    33   1              6.82999417     0.95850113000000003      2.9815288199999999
-    34   2      11.383805349999999      4.6301225199999996      2.5393688399999998
-    35   1     0.37927047000000003      4.1943216300000001              2.59073807
-    36   3      5.2376410099999999              1.91523463      9.7240636400000007
-    37   1      4.7887202499999999      2.7036936499999999      9.5698142300000004
-    38   1      9.8129906699999996      9.2075140700000002              4.08265499
-    39   1      4.7980879500000002      1.1403494700000001      9.6739962800000008
-    40   1      5.4455845600000004      2.0102099999999998      10.620773509999999
-    41   3     0.90954338999999995      4.6240093199999999      8.3108110600000007
-    42   1      11.909735319999999      4.7483814000000004      8.2500624600000005
-    43   2      7.3223424499999998               7.5866457      3.0245226500000002
-    44   1      7.4470362200000002      8.3169646700000008      3.7148003300000001
-    45   1      6.9073805300000002               7.9385021      2.1723768699999999
-    46   1      5.5542868500000004      5.1176065800000003      3.7655251999999999
-    47   1      6.8124309500000004      6.7778811599999997      3.3973232499999999
-    48   2     0.29575823000000001             11.04303794      3.1016142499999999
-    49   1     0.86490721999999998             11.83879228      3.6389974500000002
-    50   3              6.85201686      8.0846369300000003      8.8762878799999996
-    51   1      7.3351430100000004      7.4263498700000001      9.3821674799999997
-    52   1      6.7919613300000004      7.7595477199999996      7.9716174799999999
-    53   1      3.8990487699999998      6.4283490399999996      8.8832409600000002
-    54   1              5.95997296      9.9329723199999993      9.4746654699999997
-    55   3      11.403658979999999      10.371960359999999      9.2766092199999992
-    56   1      10.983666360000001      9.5157199800000001      9.1478757300000009
-    57   3      1.5223279700000001      5.3327331100000004     0.57537605999999997
-    58   1      2.3815113999999999      5.7251991200000001     0.77945295999999997
-    59   1     0.92079957000000001      6.0931282299999996     0.62203253000000003
-    60   3             11.23490924      2.9153355200000002      6.7585064099999999
-    61   1      10.792340190000001      2.9755225099999998      5.9000018399999998
-    62   1      10.751242059999999      2.1896156000000002      7.1807401500000001
-    63   3             11.39027944      7.3462855600000001      6.7258299499999996
-    64   1             10.92025679              6.69831954      7.2776696599999999
-    65   1             11.12238028      7.0632020999999998      5.8394107799999997
-    66   3      8.4684319499999994             10.71736286             10.60018556
-    67   1      8.5672201599999998      11.420466080000001             11.25794033
-    68   1      9.0803109800000001             10.04804949              10.9406517
-    69   3      6.5851757299999996      9.9940623399999993      6.5574614899999997
-    70   1      7.0276325799999997             10.76096604      6.1723333699999996
-    71   1      5.7419327400000002      10.384583920000001      6.8228822999999998
-    72   3      1.7600546399999999              1.01771919      5.4926787700000004
-    73   1      1.9704209100000001              1.01748419      6.4429703700000003
-    74   1              1.42973007              0.11076352      5.3470644900000002
-    75   1              2.61130613      9.7034123700000006      10.450306830000001
-    76   3              3.05086908             10.48131334      10.085189310000001
-    77   1      3.0032693199999998             10.93357295      9.3652121000000008
-    78   3      6.4631532199999997      8.7652058299999993      11.967847969999999
-    79   1      6.4506808400000004      9.6596595300000008      11.588956019999999
-    80   1      5.6611629700000003      8.3535737700000006      11.638443329999999
-    81   3      1.1745999300000001      5.2420690800000003      5.1001449699999997
-    82   1              1.31932881      5.5236392399999996      6.0128966300000002
-    83   1     0.58053834999999998      4.4898134599999997      5.2325565000000003
-    84   3      6.7275549699999999     0.78840874999999999      7.3817280900000002
-    85   1      6.3887965600000003              1.54670982      6.8634520400000003
-    86   1      7.6791783999999996     0.94039024000000004      7.2649461000000004
-    87   3      8.5476657199999995   0.0064750299999999997      5.0450514100000001
-    88   1      8.8736290899999997             11.10484108      4.8601807900000003
-    89   1      8.0477597599999999     0.20198361000000001      4.2357399400000002
-    90   3      1.2895030000000001      8.4280097900000008             11.82038504
-    91   1      1.4766666399999999      8.1087866399999999             10.87290333
-    92   1              2.10220669      8.1947620200000006              0.29510553
-    93   3      9.6797907599999995      6.4207335499999996      4.3469150599999997
-    94   1      8.9271530099999996              6.72940235      3.7974122399999999
-    95   1             10.20024126      5.9167739199999998              3.66976111
-    96   3              3.57411616      6.7041021699999996      3.8825478499999999
-    97   1      2.8894899500000002      6.1560529800000001      4.2980848099999998
-    98   1      4.3613707699999997      6.4304732400000004      4.3804965400000002
-    99   3               4.7506556      11.441853350000001              1.12537088
-   100   1      4.0861192800000001      10.748523670000001      1.1923347099999999
-   101   1      5.5035301600000004      10.965688249999999     0.73651277000000004
-   102   3      9.5254526399999992      4.8994443900000002      8.3732284099999994
-   103   1      8.7885959800000002      4.3508043900000004      8.6632831400000008
-   104   1      9.6149067499999994      4.6084911499999999      7.4540068699999997
-   105   3      4.1970746700000001              1.34592128              3.67401439
-   106   1      4.9437011999999996     0.74406280999999996                3.514068
-   107   1      4.1905534900000001      1.7730376000000001      2.7963049400000002
-   108   3              1.88232618             11.95451227     0.60024434000000004
-   109   1      2.0464587299999999             11.02454723              0.38329541
-   110   1      1.1518493700000001     0.17494340999999999             11.99928285
-   111   3      3.7593842199999998             11.01685511      6.4562050800000002
-   112   1      3.2125414299999999              10.4553747      5.8894917099999997
-   113   1      3.4166026899999999      10.821557670000001      7.3296563900000002
-   114   3      9.7039841399999993              3.95001545      11.894743249999999
-   115   1      10.461666060000001      3.9163117999999999      11.285435229999999
-   116   1             10.09834695      4.4026997400000001     0.68193007999999999
-   117   3      8.5639596400000002      3.5169507499999999      5.6224104199999996
-   118   1      8.3966650299999994      2.6262214699999999      5.2638164300000003
-   119   1      7.9695371399999999      4.0825059799999996      5.0049407400000003
-   120   3      9.6736245000000007     0.48030482000000002      7.9257577799999996
-   121   1      9.6131980400000003      11.883419180000001      7.1680923999999999
-   122   1      9.9784050299999993             11.90238635              8.63894187
-   123   3      3.9424153099999999      6.9650296699999998             11.60258943
-   124   1      4.2767152700000004      6.8460048999999996      10.670225220000001
-   125   1      4.6570638500000001      6.5129461500000003    0.091159879999999999
-   126   3      3.0570173199999999      9.6631958499999993      3.6611250599999998
-   127   1      2.5400490100000002      9.5743355000000001      2.8444047600000002
-   128   1      2.9314874400000002      8.7809807200000005      4.0425234200000002
-   129   3      7.4549612700000001      5.8430850799999998      11.011384720000001
-   130   1      8.1675884100000005      5.4639182799999997             10.47644287
-   131   1      6.7135573700000002      5.8393818399999997      10.361099749999999
-   132   3      9.8029139300000008      7.9578901699999998             10.21404942
-   133   1             10.38910242      8.3400641400000008             10.87949429
-   134   1      9.0637612000000001      7.6392374099999998      10.756928869999999
-   135   3      4.4963435599999997      4.1067935799999997             11.73387805
-   136   1      4.5473727899999998      4.9577970899999997             11.19223377
-   137   1      5.3588818399999996      4.1756111699999998     0.20355936999999999
-   138   3      9.5923448100000002      7.3418014600000001              1.34856172
-   139   1      8.8715593300000002      7.4776837199999999              2.05040471
-   140   1      9.0443221699999992      7.2732200799999998              0.54011714
-   141   3      7.0350963100000001              3.22348773               0.7070824
-   142   1      7.1784470499999999      4.1340314300000003      1.0184109699999999
-   143   1      7.7787854400000001      2.7888888399999998              1.15838887
-   144   3      9.2124107800000008     0.48085899999999998              1.21751966
-   145   1      9.6620436499999993      11.657271079999999              1.45318397
-   146   1      9.9404883900000005              1.11619136              1.18684594
-   147   3              1.19704207      9.5859959200000002      6.6190888899999996
-   148   1              0.25606413      9.6737366500000004      6.8319340899999998
-   149   1      1.2690051899999999      8.6249354900000004      6.5480112500000001
-   150   3     0.78256133999999999      2.6040609300000002      11.453408359999999
-   151   1              0.61502181      3.5607405999999999             11.40300991
-   152   1              1.55655312      2.5457368800000002      10.866733030000001
-   153   3      5.8627936099999998      7.1217054800000001              5.89173203
-   154   1      6.3432410700000004      7.9400136699999999      6.0855840299999997
-   155   1      5.5077296699999998      6.8468306800000001      6.7436875799999996
-   156   3      10.887828150000001      9.9637482500000001     0.51092815999999996
-   157   1             11.78841776      10.322043069999999     0.44704989000000001
-   158   1             11.02688182      9.2051906700000004      1.0976661299999999
-   159   3              3.93073389      4.1645674499999998      5.7137877000000001
-   160   1      4.6884062999999996      3.5788913299999998      5.5644605800000004
-   161   1      4.2956948500000003      4.7644888099999996      6.3801669700000003
diff --git a/examples/mliap/ace/multielement_compute/reference/desc_out.dat b/examples/mliap/ace/multielement_compute/reference/desc_out.dat
deleted file mode 100644
index bb0a0d4f44..0000000000
--- a/examples/mliap/ace/multielement_compute/reference/desc_out.dat
+++ /dev/null
@@ -1,494 +0,0 @@
-# Time-averaged data for fix pc
-# TimeStep Number-of-rows
-# Row c_ace[1] c_ace[2] c_ace[3] c_ace[4] c_ace[5] c_ace[6] c_ace[7] c_ace[8] c_ace[9] c_ace[10] c_ace[11] c_ace[12] c_ace[13] c_ace[14] c_ace[15] c_ace[16] c_ace[17] c_ace[18] c_ace[19] c_ace[20] c_ace[21] c_ace[22] c_ace[23] c_ace[24] c_ace[25] c_ace[26] c_ace[27] c_ace[28] c_ace[29] c_ace[30] c_ace[31] c_ace[32] c_ace[33] c_ace[34] c_ace[35] c_ace[36] c_ace[37] c_ace[38] c_ace[39] c_ace[40] c_ace[41] c_ace[42] c_ace[43] c_ace[44] c_ace[45] c_ace[46] c_ace[47] c_ace[48] c_ace[49] c_ace[50] c_ace[51] c_ace[52] c_ace[53] c_ace[54] c_ace[55] c_ace[56] c_ace[57] c_ace[58] c_ace[59] c_ace[60] c_ace[61] c_ace[62] c_ace[63] c_ace[64] c_ace[65] c_ace[66] c_ace[67] c_ace[68] c_ace[69] c_ace[70] c_ace[71] c_ace[72] c_ace[73] c_ace[74] c_ace[75] c_ace[76] c_ace[77] c_ace[78] c_ace[79] c_ace[80] c_ace[81] c_ace[82] c_ace[83] c_ace[84] c_ace[85] c_ace[86] c_ace[87] c_ace[88] c_ace[89] c_ace[90] c_ace[91] c_ace[92] c_ace[93] c_ace[94] c_ace[95] c_ace[96] c_ace[97] c_ace[98] c_ace[99] c_ace[100] c_ace[101] c_ace[102] c_ace[103] c_ace[104] c_ace[105] c_ace[106] c_ace[107] c_ace[108] c_ace[109] c_ace[110] c_ace[111] c_ace[112] c_ace[113] c_ace[114] c_ace[115] c_ace[116] c_ace[117] c_ace[118] c_ace[119] c_ace[120] c_ace[121] c_ace[122] c_ace[123] c_ace[124] c_ace[125] c_ace[126] c_ace[127] c_ace[128] c_ace[129] c_ace[130] c_ace[131] c_ace[132] c_ace[133] c_ace[134] c_ace[135] c_ace[136] c_ace[137] c_ace[138] c_ace[139] c_ace[140] c_ace[141] c_ace[142] c_ace[143] c_ace[144] c_ace[145] c_ace[146] c_ace[147] c_ace[148] c_ace[149] c_ace[150] c_ace[151] c_ace[152] c_ace[153] c_ace[154] c_ace[155] c_ace[156] c_ace[157] c_ace[158] c_ace[159] c_ace[160] c_ace[161] c_ace[162] c_ace[163] c_ace[164] c_ace[165] c_ace[166] c_ace[167] c_ace[168] c_ace[169] c_ace[170] c_ace[171] c_ace[172] c_ace[173] c_ace[174] c_ace[175] c_ace[176] c_ace[177] c_ace[178] c_ace[179] c_ace[180] c_ace[181] c_ace[182] c_ace[183] c_ace[184] c_ace[185] c_ace[186] c_ace[187] c_ace[188] c_ace[189] c_ace[190] c_ace[191] c_ace[192] c_ace[193] c_ace[194] c_ace[195] c_ace[196] c_ace[197] c_ace[198] c_ace[199] c_ace[200] c_ace[201] c_ace[202] c_ace[203] c_ace[204] c_ace[205] c_ace[206] c_ace[207] c_ace[208] c_ace[209] c_ace[210] c_ace[211] c_ace[212] c_ace[213] c_ace[214] c_ace[215] c_ace[216] c_ace[217] c_ace[218] c_ace[219] c_ace[220] c_ace[221] c_ace[222] c_ace[223] c_ace[224] c_ace[225] c_ace[226] c_ace[227] c_ace[228] c_ace[229] c_ace[230] c_ace[231] c_ace[232] c_ace[233] c_ace[234] c_ace[235] c_ace[236] c_ace[237] c_ace[238] c_ace[239] c_ace[240] c_ace[241] c_ace[242] c_ace[243] c_ace[244] c_ace[245] c_ace[246] c_ace[247] c_ace[248] c_ace[249] c_ace[250] c_ace[251] c_ace[252] c_ace[253] c_ace[254] c_ace[255] c_ace[256] c_ace[257] c_ace[258] c_ace[259] c_ace[260] c_ace[261] c_ace[262] c_ace[263] c_ace[264] c_ace[265] c_ace[266] c_ace[267] c_ace[268] c_ace[269] c_ace[270] c_ace[271] c_ace[272] c_ace[273] c_ace[274] c_ace[275] c_ace[276] c_ace[277]
-0 490
-1 110 633.523 94.3568 17.1047 76.4593 415.72 84.4227 -10.3669 -22.6058 87.5916 -41.6713 14.2935 27.1643 -8.83449 45.539 0.0366547 86.1936 355.524 -9.24098 -4.62886 253.597 -3.89066 -13.051 12.2233 -13.4372 -10.3377 26.0544 5.90582 -29.6058 -123.735 14.1872 28.3718 -2.68723 -36.2963 17.3347 -7.52363 4.01093 21.5542 -150.176 49.1667 106.382 -20.5777 75.3918 12.7539 111.763 -61.6208 56.1044 -51.3912 -31.1257 -21.8452 31.6135 -16.4593 -46.7547 8.4484 -2.80826 -1.50179 2.5356 12.6505 -3.37075 15.4133 24.4245 -17.8721 -68.7976 3.20778 -20.9546 -24.8015 -0.708063 16.8285 25.2232 -31.5949 10.7568 -4.07798 17.5517 -24.71 -27.9933 19.8963 -19.4328 298.998 84.3421 43.4922 99.149 -70.3035 176.822 52.3432 -31.6464 42.3741 32.5112 80.4142 -51.6128 67.8793 -73.6841 197.193 8 1.52077 0.095878 25.0149 2.59269 17.1047 76.4593 0.0761166 0.811713 -1.30106 -0.00129584 0.111902 -0.0021799 0.0422313 -0.251236 0.0584668 -0.0193025 -0.01626 0.0327912 -0.206827 0.9039 -0.0332059 3.01698 -1.13334 0.00387133 6.40468 4.05506 0.00624923 -0.0527616 -2.82349 22.795 -2.42196 0.0251087 0.553167 6.5214 -0.15104 -5.49453 -0.0802715 0.913327 -0.334148 0.371537 0.101263 -0.293913 0.00293122 -14.9572 -0.0221277 -0.438643 -0.00945227 1.15262 0.325325 -0.0479565 -0.0576038 -2.21483 0.0504201 0.051311 -2.85708 -0.252836 -0.147617 0.195349 0.0168697 -0.173079 -0.290278 -0.122316 0.657922 -0.00989331 -3.23063 -0.0649301 -0.0401127 -0.245247 0.0816411 -0.366203 2.08759 -0.808832 -1.27672 0.0275694 0.976563 0.0311902 44.7557 2.54472 4.6908 0.618434 -0.591044 6.06674 0.00299428 0.0388937 0.216562 0.685479 0.0208758 -0.0286578 0.0927639 -0.175599 1.58264 43 415.72 25.0149 84.4227 2.59269 112.55 11.2771 19.2603 -1.22032 27.1819 -1.40836 -1.25201 -13.3198 -0.183368 -1.72716 2.25056 0.669987 -1.28528 -11.5485 4.82046 32.6867 -23.7778 -1.32993 -3.13072 0.649938 -11.5006 -2.62278 5.10788 0.548024 219.188 10.0932 -110.928 30.4814 0.276871 -8.57081 -42.4809 -0.452488 0.144132 -0.275055 1.20694 -20.9224 3.34223 -0.36309 69.1926 28.1069 -0.140381 1.18327 3.75663 4.05765 -1.06858 -3.14327 -1.12221 0.910422 2.88772 10.5331 -4.93061 -11.8662 3.67678 -3.34633 -0.0501799 0.46571 -1.69755 6.2103 -3.44241 -3.91512 26.2264 -1.55167 1.4658 -0.808121 0.272213 6.48859 2.32689 -2.05316 2.03777 1.25839 0.0492927 -7.12287 381.036 52.2256 27.4835 34.5144 -28.0414 61.287 8.66705 -6.46335 7.84842 5.0521 6.94067 -5.54313 6.83136 -6.70729 14.1039 0
-2 0 0 0 0 0 0.019982 -0.390456 1.12581 1.89207 0 0 -0.857617 -2.61627 0 -6.01795 -0.158418 0 0 0 -0.324065 -7.22232 0 0 0 0 0.667987 0 0 1.00017 8.66857 -1.52916 0 -0.312051 0 0 0.506707 -0.143287 0 0 -2.56201 -2.77154 0 0 -0.537342 -11.0941 0 -1.29022 2.76894 -0.277586 0.796272 0.890361 0.341017 0 0.787035 -0.300377 -0.356484 -0.855919 0.32443 -1.06247 0 0 -0.397307 5.54335 0 -0.407508 -0.911793 -1.37427 0 0 0 0 0.867341 -0.994681 0 2.84811 -0.402481 0 0 0 -3.22735 0 2.45634 -10.0229 0 0.16544 -1.18401 -5.69172 0 1.26917 -4.56391 7.1909 -20.1025 0 0 0 0.241195 0.0639042 0 0 0 -0.0459657 0.106911 0 -0.00389019 0 0.0158326 0.140044 0 0 0 0 0.225331 0 0.0323058 0 0.820656 0 -0.413236 0.587186 0 4.10491e-05 0 0 0.109714 0.0038492 0.159886 0 0.0169011 0 0.00532619 0.256212 0.00602296 0.0759359 0.0641599 0 0.000798758 0 0 0 0.00083204 0 0 -0.0094609 0.00781647 0.485082 0.0136809 0 0 -0.0263238 0 -0.00852847 0 0 0.0410094 0.077558 0.218977 -0.0752142 0 0 0.0530495 -0.0472733 -0.0351926 0.451547 -0.19332 0 0.123094 0.0203026 -0.0339193 0 0 0 -3.49898 0 -0.330478 -0.485167 0 -0.0275285 -0.0415255 -0.510493 0 -0.00307907 -0.00455077 -0.0352637 -0.0835054 0 0.019982 0.241195 -0.390456 0.0639042 -0.759856 -0.181214 1.03324 -1.30879 1.381 0.0063192 0.0219018 1.28024 -0.0002765 0.186461 0.160765 0.0231344 0.0116011 0.122308 -0.781495 -0.972351 -1.97601 -0.256802 0.606571 -0.0875305 0.30287 0.193061 0.128699 -0.0127352 -11.2867 -0.426996 -5.63257 -3.23686 0.0240278 -2.30602 -3.41254 0.0901742 -0.00727082 -0.139421 -0.0691262 1.12675 0.222273 0.0334162 -6.47851 -1.95093 -0.000893356 -0.0376847 -0.29641 -0.0975724 0.459619 0.550056 -4.23274 0.861876 0.0322437 -1.84277 -0.535132 -0.693252 0.39943 -0.607263 -0.496174 -0.341922 -1.2043 0.716828 -0.284252 -0.150106 -14.3868 0.29594 -0.691005 0.0741957 -0.0514309 0.0194368 0.191708 0.110249 -0.0389362 -0.203518 -0.053956 -0.39594 17.8276 -4.5702 9.57124 1.13339 -0.796077 1.31363 -0.24636 0.488727 -0.940132 1.38886 -0.0576275 0.192689 -0.428387 0.667578 -1.20912 0
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-489 0 6.48135 1.11172 0.637761 0.675066 0.844992 1.20883 -2.48425 -10.0947 7.84818 -7.41694 -1.03638 1.33722 -0.544773 3.68794 0.260176 0.815007 9.80776 -2.0827 1.32953 -6.29959 -0.914661 -1.192 0.89498 -3.72871 -2.10434 0.730306 0.761194 -1.14002 -0.306434 0.999653 2.40305 2.87883 -5.77388 1.45285 -1.03958 0.033106 4.17061 -27.0804 -4.94245 0.523481 -1.05826 14.0775 -0.684617 5.81796 -0.689375 1.5585 -0.170617 8.55688 0.648791 -14.7614 -1.79816 6.69629 -1.18044 1.02491 -1.40824 7.41314 4.31149 9.18351 3.67926 1.64711 -2.49212 -10.1237 10.3468 -5.6308 3.70185 -6.22575 9.85305 3.68003 -5.06533 4.97463 1.46876 -2.66848 -5.38903 6.39589 0.513014 -1.96446 103.28 38.114 19.3046 18.4584 -1.45462 32.2847 4.43121 6.06069 1.32544 19.7247 2.08335 0.998187 1.04283 -0.217852 16.1095 0 -0.0731037 -0.0119432 0.87097 0.29521 0.637761 0.675066 0.0198503 0.144099 0.280025 0.000327094 0.0156015 0.0231883 -0.0364042 0.0401706 -0.0188647 0.00289707 0.00850609 0.178191 -0.412543 -0.189137 0.0431115 -0.0527586 -0.576407 -0.00175138 0.529309 0.736589 0.0080008 0.050934 1.23749 0.713713 1.39947 -0.0116691 0.294458 0.0271835 0.0485913 2.19763 0.0236449 0.254134 0.289055 -0.131043 0.0767693 0.0174293 -0.00304164 3.91509 0.348117 0.255642 0.00408404 0.430596 0.204458 0.0172813 0.0211231 0.981862 -0.158073 0.103116 -2.81203 -0.167168 0.0630573 -0.0733476 -0.0565629 0.0583924 -0.0912881 0.0752447 1.74223 0.0056339 9.26457 -0.0135204 -0.0137639 -0.14143 -0.154562 -0.652322 4.14515 -0.0153155 -0.795173 -0.0844102 1.39272 -0.00858579 -17.1922 -1.69161 2.33772 0.0461219 -0.171617 -3.59526 -0.008332 0.00275126 -0.234216 0.583808 -0.00700035 0.0148837 -0.0274091 0.0995972 -1.38493 0 0.844992 0.87097 1.20883 0.29521 -1.10863 -0.0826081 2.98352 -0.402221 5.2814 -0.358653 0.542296 2.11206 -0.0559575 0.127425 0.359256 0.285919 0.144454 -1.21263 6.09614 -3.31607 0.204589 -0.380484 0.617116 1.04404 1.53652 -0.591318 0.512349 -0.0168729 45.385 2.5364 -7.79246 5.65976 0.0407566 -5.35147 -1.51557 0.149576 0.089536 -0.123944 0.575389 -5.23618 0.941393 -0.076841 14.8924 10.5435 0.0628016 0.50068 1.96505 -0.479465 1.16831 -4.53426 5.83272 1.69673 -0.466023 -12.3368 -0.455553 -5.41649 1.69444 -1.51773 1.09847 -1.23753 1.28023 3.97355 -1.04971 0.236018 -25.9599 0.908922 -4.36393 0.0357096 0.239566 0.183314 0.431878 -1.20691 0.959995 0.932382 -0.239638 -1.50677 26.8327 -22.1142 37.845 -4.28263 -4.87658 22.8565 -1.27986 -2.5888 5.74261 -1.41072 2.43303 -4.42997 5.8916 -5.26824 6.58995 0
-490 0 -5.45705 -3.20404 -0.15165 0.121147 3.57285 -0.527747 1.72153 -12.2986 4.35711 7.26771 -1.05039 4.40357 -0.190014 7.26292 -0.711694 -1.40129 -33.2057 0.947957 -3.24541 13.697 -0.529298 2.53815 1.01059 1.24088 0.721162 -0.0333592 -0.231655 1.52409 -3.90155 2.89614 2.03005 -2.00243 9.62884 -2.03133 1.09959 -0.342412 -1.52252 27.7372 0.328641 1.92618 0.0360569 -10.1762 1.33137 3.57842 1.06234 2.2924 2.56217 -13.6417 -2.45469 8.22184 3.45487 40.6032 5.31173 -0.0451398 1.97347 15.1497 13.9031 5.22826 -2.08521 0.779626 -3.04586 5.47615 7.56217 0.204151 -0.948924 -5.77773 -1.86539 -1.23773 -5.80122 2.61595 0.759376 4.14743 0.973944 1.42816 -8.98685 21.6576 -143.077 -32.9073 9.67235 -21.153 16.7681 -21.9364 1.20047 0.0260855 -12.6697 35.8202 5.56092 -3.41968 -4.20056 2.01185 27.1485 0 0.561687 0.0555287 -0.0550541 -0.444588 -0.15165 0.121147 0.0696616 -0.152543 -0.562579 -0.000944794 -0.0190333 0.0315273 -0.0993236 0.491113 0.0433841 -0.014192 -0.0537379 -0.0814859 -0.565765 0.560164 0.115193 -0.378002 -0.142328 0.00307907 -1.18424 -3.63103 -0.012908 0.0395564 0.0213462 -3.35037 0.464771 -0.0370028 -0.390862 -0.943191 -0.059377 1.22344 -0.0640941 -0.536478 0.13823 -0.418691 0.00887406 -0.18932 -0.00799127 5.42099 0.501035 -0.600604 -0.00697162 1.23767 0.421442 0.068587 -0.0586003 0.921296 -0.169205 -0.0409049 2.20275 -0.0461771 -0.11472 0.181058 0.0457817 -0.188295 -0.0406809 0.0123562 -0.0552838 0.0509684 7.04953 0.136715 -0.655631 0.121335 0.547564 0.382223 4.95922 -0.611779 -0.315263 -0.164711 -0.214788 0.0241342 -39.2357 0.368708 -1.61364 0.300948 0.674127 -0.0261883 0.106277 -0.00519683 0.162997 1.03903 0.0162709 0.0347909 -0.0190052 0.0409546 1.73009 0 3.57285 -0.0550541 -0.527747 -0.444588 4.08631 0.1957 -1.31491 -4.30411 -7.98324 0.426792 -0.46202 6.81327 0.0850973 1.13291 -0.347492 -0.474851 -0.42294 1.55577 0.571317 4.25915 4.09073 -2.17707 3.82838 0.341378 -4.74905 -0.203726 -2.66634 -0.0775865 -48.0281 -0.310203 5.37433 1.96399 -0.0659725 -13.7711 7.40565 0.515475 -0.0249172 -0.65564 -0.0308012 -2.0487 -1.43116 -0.0158888 -6.92515 -5.95796 -0.0357136 -0.194234 -0.767528 0.0118209 0.0780052 3.91601 -19.6127 1.30233 0.671868 20.8764 -0.296887 7.78508 -1.46411 0.61173 -6.38478 1.2373 3.18546 -8.01273 1.61338 11.0295 76.3328 -0.0272367 2.79981 -0.125313 0.996112 3.05001 -2.54373 0.515527 -0.715533 -0.0253005 -0.0908025 1.54838 -96.8991 -29.6753 25.7231 -7.83316 1.05908 3.90979 -3.21038 1.51359 -2.72086 8.64121 -0.735253 -0.303906 -0.082213 -0.461399 3.78221 0

From e94d89ee3c84a3f7c8671beb50a2cabaed051647 Mon Sep 17 00:00:00 2001
From: James Michael Goff <goffjimmy1@gmail.com>
Date: Wed, 14 Feb 2024 17:02:07 -0700
Subject: [PATCH 057/149] added mliap_enable_ace to opt in/out of ace
 functionality in mliap

---
 cmake/Modules/Packages/ML-IAP.cmake | 15 +++++++++++++++
 src/ML-IAP/compute_mliap.cpp        | 10 ++++++++--
 src/ML-IAP/mliap_descriptor_ace.cpp |  3 +++
 src/ML-IAP/pair_mliap.cpp           | 11 +++++++++--
 4 files changed, 35 insertions(+), 4 deletions(-)

diff --git a/cmake/Modules/Packages/ML-IAP.cmake b/cmake/Modules/Packages/ML-IAP.cmake
index d6059c44b8..a9c447d8c1 100644
--- a/cmake/Modules/Packages/ML-IAP.cmake
+++ b/cmake/Modules/Packages/ML-IAP.cmake
@@ -10,6 +10,15 @@ endif()
 
 option(MLIAP_ENABLE_PYTHON "Build ML-IAP package with Python support" ${MLIAP_ENABLE_PYTHON_DEFAULT})
 
+# if ML-PACE package is included we may also include ML-PACE support in ML-IAP
+set(MLIAP_ENABLE_ACE_DEFAULT OFF)
+if(PKG_ML-PACE)
+  set(MLIAP_ENABLE_PYTHON_DEFAULT ON)
+endif()
+
+option(MLIAP_ENABLE_PYTHON "Build ML-IAP package with Python support" ${MLIAP_ENABLE_PYTHON_DEFAULT})
+option(MLIAP_ENABLE_ACE "Build ML-IAP package with ACE support" ${MLIAP_ENABLE_ACE_DEFAULT})
+
 if(MLIAP_ENABLE_PYTHON)
   find_package(Cythonize REQUIRED)
   find_package(Python COMPONENTS NumPy REQUIRED)
@@ -19,6 +28,12 @@ if(MLIAP_ENABLE_PYTHON)
   if(Python_VERSION VERSION_LESS 3.6)
     message(FATAL_ERROR "Python support in ML-IAP requires Python 3.6 or later")
   endif()
+  if(MLIAP_ENABLE_ACE)
+    if(NOT PKG_ML-PACE)
+      message(FATAL_ERROR "Must enable PYTHON package and ML-PACE package for including ACE support in ML-IAP")
+    endif()
+    target_compile_definitions(lammps PRIVATE -DMLIAP_ACE)
+  endif()
 
   set(MLIAP_BINARY_DIR ${CMAKE_BINARY_DIR}/cython)
   file(GLOB MLIAP_CYTHON_SRC CONFIGURE_DEPENDS ${LAMMPS_SOURCE_DIR}/ML-IAP/*.pyx)
diff --git a/src/ML-IAP/compute_mliap.cpp b/src/ML-IAP/compute_mliap.cpp
index 1f858b608b..46b2958924 100644
--- a/src/ML-IAP/compute_mliap.cpp
+++ b/src/ML-IAP/compute_mliap.cpp
@@ -23,7 +23,9 @@
 #include "mliap_model_quadratic.h"
 #include "mliap_descriptor_snap.h"
 #include "mliap_descriptor_so3.h"
+#ifdef MLIAP_ACE
 #include "mliap_descriptor_ace.h"
+#endif
 #ifdef MLIAP_PYTHON
 #include "mliap_model_python.h"
 #endif
@@ -95,11 +97,15 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) :
         if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
         descriptor = new MLIAPDescriptorSO3(lmp,arg[iarg+2]);
         iarg += 3;
-      } else if (strcmp(arg[iarg+1],"ace") == 0) {
+      }
+#ifdef MLIAP_ACE
+        else if (strcmp(arg[iarg+1],"ace") == 0) {
         if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
         descriptor = new MLIAPDescriptorACE(lmp,arg[iarg+2]);
         iarg += 3;
-      } else error->all(FLERR,"Illegal compute mliap command");
+      }
+#endif
+       else error->all(FLERR,"Illegal compute mliap command");
       descriptorflag = 1;
     } else if (strcmp(arg[iarg],"gradgradflag") == 0) {
       if (iarg+1 > narg) error->all(FLERR,"Illegal compute mliap command");
diff --git a/src/ML-IAP/mliap_descriptor_ace.cpp b/src/ML-IAP/mliap_descriptor_ace.cpp
index 2604a3d974..f87025026c 100644
--- a/src/ML-IAP/mliap_descriptor_ace.cpp
+++ b/src/ML-IAP/mliap_descriptor_ace.cpp
@@ -14,6 +14,7 @@
 /* ----------------------------------------------------------------------
    Contributing author: James Goff (SNL)
 ------------------------------------------------------------------------- */
+#ifdef MLIAP_ACE
 
 #include "mliap_descriptor_ace.h"
 
@@ -427,3 +428,5 @@ double MLIAPDescriptorACE::memory_usage()
 
   return bytes;
 }
+
+#endif
diff --git a/src/ML-IAP/pair_mliap.cpp b/src/ML-IAP/pair_mliap.cpp
index f68e9c0b56..c242f4cdcc 100644
--- a/src/ML-IAP/pair_mliap.cpp
+++ b/src/ML-IAP/pair_mliap.cpp
@@ -21,7 +21,9 @@
 #include "mliap_data.h"
 #include "mliap_descriptor_snap.h"
 #include "mliap_descriptor_so3.h"
+#ifdef MLIAP_ACE
 #include "mliap_descriptor_ace.h"
+#endif
 #include "mliap_model_linear.h"
 #include "mliap_model_nn.h"
 #include "mliap_model_quadratic.h"
@@ -182,10 +184,15 @@ void PairMLIAP::settings(int narg, char ** arg)
         if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap descriptor so3", error);
         descriptor = new MLIAPDescriptorSO3(lmp,arg[iarg+2]);
         iarg += 3;
-      } else if (strcmp(arg[iarg+1],"ace") == 0) {
+      }
+#ifdef MLIAP_ACE
+        else if (strcmp(arg[iarg+1],"ace") == 0) {
+        if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
         descriptor = new MLIAPDescriptorACE(lmp,arg[iarg+2]);
         iarg += 3;
-      } else error->all(FLERR,"Illegal pair_style mliap command");
+      }
+#endif
+      else error->all(FLERR,"Illegal pair_style mliap command");
     } else if (strcmp(arg[iarg], "unified") == 0) {
 #ifdef MLIAP_PYTHON
       if (model != nullptr) error->all(FLERR,"Illegal multiple pair_style mliap model definitions");

From b23c586236ea9d8e23dcc883a46c4df8a6e4a2fc Mon Sep 17 00:00:00 2001
From: James Michael Goff <goffjimmy1@gmail.com>
Date: Mon, 11 Mar 2024 13:34:29 -0600
Subject: [PATCH 058/149] mliap ace docs and example logs

---
 doc/src/compute_mliap.rst                     |  54 +-
 doc/src/pair_mliap.rst                        |  62 ++-
 examples/mliap/README                         |   6 +-
 .../dat_out.03Mar24.mliap.ace.compute.g++.1   | 494 ++++++++++++++++++
 .../dat_out.03Mar24.mliap.ace.compute.g++.4   | 494 ++++++++++++++++++
 .../mliap/log.03Mar24.mliap.ace.compute.g++.1 |  83 +++
 .../mliap/log.03Mar24.mliap.ace.compute.g++.4 |  83 +++
 .../log.03Mar24.mliap.pytorch.ace.NN.g++.1    | 132 +++++
 .../log.03Mar24.mliap.pytorch.ace.NN.g++.4    | 132 +++++
 .../mliap/log.03Mar24.mliap.pytorch.ace.g++.1 | 126 +++++
 .../mliap/log.03Mar24.mliap.pytorch.ace.g++.4 | 126 +++++
 11 files changed, 1761 insertions(+), 31 deletions(-)
 create mode 100644 examples/mliap/dat_out.03Mar24.mliap.ace.compute.g++.1
 create mode 100644 examples/mliap/dat_out.03Mar24.mliap.ace.compute.g++.4
 create mode 100644 examples/mliap/log.03Mar24.mliap.ace.compute.g++.1
 create mode 100644 examples/mliap/log.03Mar24.mliap.ace.compute.g++.4
 create mode 100644 examples/mliap/log.03Mar24.mliap.pytorch.ace.NN.g++.1
 create mode 100644 examples/mliap/log.03Mar24.mliap.pytorch.ace.NN.g++.4
 create mode 100644 examples/mliap/log.03Mar24.mliap.pytorch.ace.g++.1
 create mode 100644 examples/mliap/log.03Mar24.mliap.pytorch.ace.g++.4

diff --git a/doc/src/compute_mliap.rst b/doc/src/compute_mliap.rst
index 6abd3e5a6b..0ff408d1fc 100644
--- a/doc/src/compute_mliap.rst
+++ b/doc/src/compute_mliap.rst
@@ -20,7 +20,7 @@ Syntax
        *model* values = style
          style = *linear* or *quadratic* or *mliappy*
        *descriptor* values = style filename
-         style = *sna*
+         style = *sna* or *ace*
          filename = name of file containing descriptor definitions
        *gradgradflag* value = 0/1
          toggle gradgrad method for force gradient
@@ -31,6 +31,7 @@ Examples
 .. code-block:: LAMMPS
 
    compute mliap model linear descriptor sna Ta06A.mliap.descriptor
+   compute mliap model linear descriptor ace H_N_O_ccs.yace gradgradflag 1
 
 Description
 """""""""""
@@ -40,18 +41,15 @@ of machine-learning interatomic potentials with respect to model parameters.
 It is used primarily for calculating the gradient of energy, force, and
 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
-(*descriptor*). By defining *model* and *descriptor* separately,
+It provides separate definitions of the interatomic potential functional
+form (*model*) and the geometric quantities that characterize the atomic
+positions (*descriptor*). By defining *model* and *descriptor* separately,
 it is possible to use many different models with a given descriptor,
-or many different descriptors with a given model. Currently, the
-compute supports just two models, *linear* and *quadratic*,
-and one descriptor, *sna*, the SNAP descriptor used by
-:doc:`pair_style snap <pair_snap>`, including the linear, quadratic,
-and chem variants. Work is currently underway to extend
-the interface to handle neural network energy models,
-and it is also straightforward to add new descriptor styles.
+or many different descriptors with a given model. Currently, the compute
+supports *linear* and *quadratic* SNAP descriptor computes used in 
+:doc:`pair_style snap <pair_snap>`, *linear* SO3 descriptor computes, and
+*linear* ACE descriptor computes used in :doc:`pair_style pace <pair_pace>`,
+and it is straightforward to add new descriptor styles.
 
 The compute *mliap* command must be followed by two keywords
 *model* and *descriptor* in either order.
@@ -60,19 +58,31 @@ 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 module.
+For the *mliap* compute, specifying a *linear* model will compute the
+specified descriptors and gradients with respect to linear model parameters
+whereas *quadratic* will do the same, but for the quadratic products of
+descriptors.
 
 The *descriptor* keyword is followed by a descriptor style, and
-additional arguments.  The compute currently supports two descriptor
-styles *sna* and *so3*, but it is is straightforward to add additional
-descriptor styles.  The SNAP descriptor style *sna* is the same as that
-used by :doc:`pair_style snap <pair_snap>`, including the linear,
-quadratic, and chem variants.  A single additional argument specifies
-the descriptor filename containing the parameters and setting used by
-the SNAP descriptor.  The descriptor filename usually ends in the
+additional arguments.  The compute currently supports three descriptor
+styles: *sna*, *so3*, and *ace*, but it is is straightforward to add
+additional descriptor styles.  The SNAP descriptor style *sna* is the
+same as that used by :doc:`pair_style snap <pair_snap>`, including the
+linear, quadratic, and chem variants.  A single additional argument
+specifies the descriptor filename containing the parameters and setting used
+by the SNAP descriptor.  The descriptor filename usually ends in the
 *.mliap.descriptor* extension.  The format of this file is identical to
 the descriptor file in the :doc:`pair_style mliap <pair_mliap>`, and is
 described in detail there.
 
+The ACE descriptor style *ace* is the same as :doc:`pair_style pace <pair_pace>`.
+A single additional argument specifies the *ace* descriptor filename
+that contains parameters and settings for the ACE descriptors. This file
+format differs from the SNAP or SO3 descriptor files, and has a *.yace* or
+*.ace* extension. However, as with other mliap descriptor styles, this file
+is identical to the ace descriptor file in :doc:`pair_style mliap <pair_mliap>`,
+where it is described in further detail.
+
 .. note::
 
    The number of LAMMPS atom types (and the value of *nelems* in the model)
@@ -172,8 +182,10 @@ This compute is part of the ML-IAP package.  It is only enabled if
 LAMMPS was built with that package. In addition, building LAMMPS with
 the ML-IAP package requires building LAMMPS with the ML-SNAP package.
 The *mliappy* model also requires building LAMMPS with the PYTHON
-package.  See the :doc:`Build package <Build_package>` page for more
-info.
+package. The *ace* descriptor also requires building LAMMPS with the
+ML-PACE package. See the :doc:`Build package <Build_package>` page for
+more info. Note that `kk` (KOKKOS) accelerated variants of SNAP and
+ACE descriptors are not compatible with `mliap descriptor`.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst
index fcb9c7881e..36f1b48d18 100644
--- a/doc/src/pair_mliap.rst
+++ b/doc/src/pair_mliap.rst
@@ -22,7 +22,7 @@ Syntax
          style = *linear* or *quadratic* or *nn* or *mliappy*
          filename = name of file containing model definitions
        *descriptor* values = style filename
-         style = *sna* or *so3*
+         style = *sna* or *so3* or *ace*
          filename = name of file containing descriptor definitions
        *unified* values = filename ghostneigh_flag
          filename = name of file containing serialized unified Python object
@@ -36,6 +36,7 @@ Examples
    pair_style mliap model linear InP.mliap.model descriptor sna InP.mliap.descriptor
    pair_style mliap model quadratic W.mliap.model descriptor sna W.mliap.descriptor
    pair_style mliap model nn Si.nn.mliap.model descriptor so3 Si.nn.mliap.descriptor
+   pair_style mliap model mliappy ACE_NN_Pytorch.pt descriptor ace ccs_single_element.yace
    pair_style mliap unified mliap_unified_lj_Ar.pkl 0
    pair_coeff * * In P
 
@@ -49,8 +50,8 @@ quantities that characterize the atomic positions (*descriptor*).
 
 By defining *model* and *descriptor* separately, it is possible to use
 many different models with a given descriptor, or many different
-descriptors with a given model.  The pair style currently supports only
-*sna* and *so3* descriptor styles, but it is straightforward to add new
+descriptors with a given model.  The pair style currently supports *sna*,
+*so3* and *ace* descriptor styles, but it is straightforward to add new
 descriptor styles.  By using the *unified* keyword, it is possible to
 define a Python model that combines functionalities of both *model* and
 *descriptor*.
@@ -72,6 +73,24 @@ the smooth SO(3) power spectrum with the explicit inclusion of a radial
 basis :ref:`(Bartok) <Bartok2013>` and :ref:`(Zagaceta) <Zagaceta2020>`.
 The available models are *linear* and *nn*.
 
+.. versionadded:: TBD
+
+The descriptor style *ace* is a class of highly general atomic descriptors,
+atomic cluster expansion descriptors (ACE) from :ref:`(Drautz) <Drautz19>` ,
+that include a radial basis, an angular basis, and bases for other variables
+(such as chemical species) if relevant. In descriptor style *ace*, the *ace*
+descriptors may be defined up to an arbitrary body order. This descriptor
+style is the same as that used in :doc:`pair_style pace <pair_pace>` and
+:doc:`compute pace <compute_pace>`. The available models with *ace* in
+ML-IAP are *linear* and *mliappy*. The *ace* descriptors and models require
+building LAMMPS with the ML-PACE package (see below). The *mliappy* model
+style may be used with *ace* descriptors, but it requires that LAMMPS is
+also built with the PYTHON package. As with other, the *mliappy* model style
+can be used to couple arbitrary python models that use the *ace* descriptors
+such as Pytorch NNs. Note that *ALL* mliap model styles with *ace* descriptors
+require that descriptors and hyperparameters are supplied in a `.yace` or `.ace`
+file, similar to :doc:`compute pace <compute_pace>`.
+
 The pair_style *mliap* command must be followed by two keywords *model*
 and *descriptor* in either order, or the one keyword *unified*.  A
 single *pair_coeff* command is also required.  The first 2 arguments
@@ -136,7 +155,7 @@ The detail of *nn* module implementation can be found at :ref:`(Yanxon) <Yanxon2
    the mliap-specific python module that is built into LAMMPS.
 
 The *descriptor* keyword is followed by a descriptor style, and additional arguments.
-Currently two descriptor styles are available: *sna* and *so3*.
+Currently three descriptor styles are available: *sna*, *so3*, and *ace*.
 
 - *sna* indicates the bispectrum component descriptors used by the Spectral
   Neighbor Analysis Potential (SNAP) potentials of :doc:`pair_style snap
@@ -148,6 +167,16 @@ Currently two descriptor styles are available: *sna* and *so3*.
 - *so3* indicated the power spectrum component descriptors. A single additional
   argument specifies the descriptor filename containing the parameters and setting.
 
+- *ace* indicates the atomic cluster expansion (ACE) descriptors. A single
+  additional argument specifies the filename containing parameters, settings, and
+  definitions of the ace descriptors (through tabulated basis function indices and
+  corresponding generalized Clebsch-Gordan coefficients) in the ctilde file format,
+  e.g. in the potential file format with `*.ace` or `*.yace` extensions from
+  :doc:`pair_style pace <pair_pace>`. Note that unlike the potential file, the
+  Clebsch-Gordan coefficients in the descriptor file supplied should *NOT* be
+  multiplied by linear or square root embedding terms.
+  
+
 The SNAP descriptor file closely follows the format of the
 :doc:`pair_style snap <pair_snap>` parameter file.  The file can contain
 blank and comment lines (start with #) anywhere. Each non-blank
@@ -169,6 +198,24 @@ contains a few more arguments (e.g., *nmax* and *alpha*). The preparation
 of SO3 descriptor and model files can be done with the
 `Pyxtal_FF <https://github.com/qzhu2017/PyXtal_FF>`_ package.
 
+The ACE descriptor file differs from the SNAP and SO3 files. It more
+closely resembles the potential file format for linear or square-root
+embedding ACE potentials used in the :doc:`pair_style pace <pair_pace>`.
+As noted above, the key difference is that the Clebsch-Gordan coefficients
+in the descriptor file with *mliap descriptor ace* are *NOT* multiplied
+multiplied by linear or square root embedding terms. In other words,
+the model is separated from the descriptor definitions and
+hyperparameters. In :doc:`pair_style pace <pair_pace>`, they are combined.
+The ACE descriptor files required by *mliap* are generated automatically
+in `FitSNAP <https://github.com/FitSNAP/FitSNAP>`_ during linear,
+pytorch, etc. ACE model fitting. Additional tools are provided there to
+prepare *ace* descriptor files and hyperparameters before model fitting.
+The *ace* descriptor files can also be extracted from ACE model fits in
+`python-ace. <https://github.com/ICAMS/python-ace>`_ It is important to
+note that order of the types listed in :doc:`pair_coeff <pair_coeff>` must
+match the order of the elements/types listed in the ACE descriptor file
+for all *mliap* styles when using *ace* descriptors. 
+
 See the :doc:`pair_coeff <pair_coeff>` page for alternate ways
 to specify the path for these *model* and *descriptor* files.
 
@@ -245,7 +292,10 @@ This pair style is part of the ML-IAP package.  It is only enabled if
 LAMMPS was built with that package. In addition, building LAMMPS with
 the ML-IAP package requires building LAMMPS with the ML-SNAP package.
 The *mliappy* model requires building LAMMPS with the PYTHON package.
-See the :doc:`Build package <Build_package>` page for more info.
+The *ace* descriptor requires building LAMMPS with the ML-PACE package.
+See the :doc:`Build package <Build_package>` page for more info. Note
+that `pair_mliap/kk` acceleration will *not* invoke the `kk`
+accelerated variants of SNAP or ACE descriptors.
 
 
 Related commands
@@ -271,5 +321,3 @@ none
 .. _Yanxon2020:
 
 **(Yanxon2020)** Yanxon, Zagaceta, Tang, Matteson, Zhu, Mach. Learn.: Sci. Technol. 2, 027001 (2020).
-
-
diff --git a/examples/mliap/README b/examples/mliap/README
index 9bdcd4461b..26d4640946 100644
--- a/examples/mliap/README
+++ b/examples/mliap/README
@@ -185,7 +185,7 @@ pytorch model using `convert_mliap_lin_ACE.py`.
 in.mliap.pytorch.ace
 ------------------
 
-Example of linear model with ACE descriptors for Ta
+Example of linear model with ACE descriptors for minimal Ta dataset
 
 in.mliap.ace.compute
 ------------------
@@ -195,9 +195,9 @@ Example for calculating multi-element ACE descriptors through ML-IAP
 in.mliap.pytorch.ace.NN
 ------------------
 
-Example of NN model with ACE descriptors for Ta
+Example of NN model with ACE descriptors for minimal Ta dataset
 
 mliap_pytorch_ACE.py
 ------------------
 
-Example of NN model with ACE descriptors for Ta through mliappy
+Example of NN model with ACE descriptors for minimal Ta dataset through mliappy
diff --git a/examples/mliap/dat_out.03Mar24.mliap.ace.compute.g++.1 b/examples/mliap/dat_out.03Mar24.mliap.ace.compute.g++.1
new file mode 100644
index 0000000000..d416269aec
--- /dev/null
+++ b/examples/mliap/dat_out.03Mar24.mliap.ace.compute.g++.1
@@ -0,0 +1,494 @@
+# Time-averaged data for fix ace
+# TimeStep Number-of-rows
+# Row c_ace[1] c_ace[2] c_ace[3] c_ace[4] c_ace[5] c_ace[6] c_ace[7] c_ace[8] c_ace[9] c_ace[10] c_ace[11] c_ace[12] c_ace[13] c_ace[14] c_ace[15] c_ace[16] c_ace[17] c_ace[18] c_ace[19] c_ace[20] c_ace[21] c_ace[22] c_ace[23] c_ace[24] c_ace[25] c_ace[26] c_ace[27] c_ace[28] c_ace[29] c_ace[30] c_ace[31] c_ace[32] c_ace[33] c_ace[34] c_ace[35] c_ace[36] c_ace[37] c_ace[38] c_ace[39] c_ace[40] c_ace[41] c_ace[42] c_ace[43] c_ace[44] c_ace[45] c_ace[46] c_ace[47] c_ace[48] c_ace[49] c_ace[50] c_ace[51] c_ace[52] c_ace[53] c_ace[54] c_ace[55] c_ace[56] c_ace[57] c_ace[58] c_ace[59] c_ace[60] c_ace[61] c_ace[62] c_ace[63] c_ace[64] c_ace[65] c_ace[66] c_ace[67] c_ace[68] c_ace[69] c_ace[70] c_ace[71] c_ace[72] c_ace[73] c_ace[74] c_ace[75] c_ace[76] c_ace[77] c_ace[78] c_ace[79] c_ace[80] c_ace[81] c_ace[82] c_ace[83] c_ace[84] c_ace[85] c_ace[86] c_ace[87] c_ace[88] c_ace[89] c_ace[90] c_ace[91] c_ace[92] c_ace[93] c_ace[94] c_ace[95] c_ace[96] c_ace[97] c_ace[98] c_ace[99] c_ace[100] c_ace[101] c_ace[102] c_ace[103] c_ace[104] c_ace[105] c_ace[106] c_ace[107] c_ace[108] c_ace[109] c_ace[110] c_ace[111] c_ace[112] c_ace[113] c_ace[114] c_ace[115] c_ace[116] c_ace[117] c_ace[118] c_ace[119] c_ace[120] c_ace[121] c_ace[122] c_ace[123] c_ace[124] c_ace[125] c_ace[126] c_ace[127] c_ace[128] c_ace[129] c_ace[130] c_ace[131] c_ace[132] c_ace[133] c_ace[134] c_ace[135] c_ace[136] c_ace[137] c_ace[138] c_ace[139] c_ace[140] c_ace[141] c_ace[142] c_ace[143] c_ace[144] c_ace[145] c_ace[146] c_ace[147] c_ace[148] c_ace[149] c_ace[150] c_ace[151] c_ace[152] c_ace[153] c_ace[154] c_ace[155] c_ace[156] c_ace[157] c_ace[158] c_ace[159] c_ace[160] c_ace[161] c_ace[162] c_ace[163] c_ace[164] c_ace[165] c_ace[166] c_ace[167] c_ace[168] c_ace[169] c_ace[170] c_ace[171] c_ace[172] c_ace[173] c_ace[174] c_ace[175] c_ace[176] c_ace[177] c_ace[178] c_ace[179] c_ace[180] c_ace[181] c_ace[182] c_ace[183] c_ace[184] c_ace[185] c_ace[186] c_ace[187] c_ace[188] c_ace[189] c_ace[190] c_ace[191] c_ace[192] c_ace[193] c_ace[194] c_ace[195] c_ace[196] c_ace[197] c_ace[198] c_ace[199] c_ace[200] c_ace[201] c_ace[202] c_ace[203] c_ace[204] c_ace[205] c_ace[206] c_ace[207] c_ace[208] c_ace[209] c_ace[210] c_ace[211] c_ace[212] c_ace[213] c_ace[214] c_ace[215] c_ace[216] c_ace[217] c_ace[218] c_ace[219] c_ace[220] c_ace[221] c_ace[222] c_ace[223] c_ace[224] c_ace[225] c_ace[226] c_ace[227] c_ace[228] c_ace[229] c_ace[230] c_ace[231] c_ace[232] c_ace[233] c_ace[234] c_ace[235] c_ace[236] c_ace[237] c_ace[238] c_ace[239] c_ace[240] c_ace[241] c_ace[242] c_ace[243] c_ace[244] c_ace[245] c_ace[246] c_ace[247] c_ace[248] c_ace[249] c_ace[250] c_ace[251] c_ace[252] c_ace[253] c_ace[254] c_ace[255] c_ace[256] c_ace[257] c_ace[258] c_ace[259] c_ace[260] c_ace[261] c_ace[262] c_ace[263] c_ace[264] c_ace[265] c_ace[266] c_ace[267] c_ace[268] c_ace[269] c_ace[270] c_ace[271] c_ace[272] c_ace[273] c_ace[274] c_ace[275] c_ace[276] c_ace[277]
+0 490
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+489 0 6.48135 1.11172 0.637761 0.675066 0.844992 1.20883 -2.48425 -10.0947 7.84818 -7.41694 -1.03638 1.33722 -0.544773 3.68794 0.260176 0.815007 9.80776 -2.0827 1.32953 -6.29959 -0.914661 -1.192 0.89498 -3.72871 -2.10434 0.730306 0.761194 -1.14002 -0.306434 0.999653 2.40305 2.87883 -5.77388 1.45285 -1.03958 0.033106 4.17061 -27.0804 -4.94245 0.523481 -1.05826 14.0775 -0.684617 5.81796 -0.689375 1.5585 -0.170617 8.55688 0.648791 -14.7614 -1.79816 6.69629 -1.18044 1.02491 -1.40824 7.41314 4.31149 9.18351 3.67926 1.64711 -2.49212 -10.1237 10.3468 -5.6308 3.70185 -6.22575 9.85305 3.68003 -5.06533 4.97463 1.46876 -2.66848 -5.38903 6.39589 0.513014 -1.96446 103.28 38.114 19.3046 18.4584 -1.45462 32.2847 4.43121 6.06069 1.32544 19.7247 2.08335 0.998187 1.04283 -0.217852 16.1095 0 -0.0731037 -0.0119432 0.87097 0.29521 0.637761 0.675066 0.0198503 0.144099 0.280025 0.000327094 0.0156015 0.0231883 -0.0364042 0.0401706 -0.0188647 0.00289707 0.00850609 0.178191 -0.412543 -0.189137 0.0431115 -0.0527586 -0.576407 -0.00175138 0.529309 0.736589 0.0080008 0.050934 1.23749 0.713713 1.39947 -0.0116691 0.294458 0.0271835 0.0485913 2.19763 0.0236449 0.254134 0.289055 -0.131043 0.0767693 0.0174293 -0.00304164 3.91509 0.348117 0.255642 0.00408404 0.430596 0.204458 0.0172813 0.0211231 0.981862 -0.158073 0.103116 -2.81203 -0.167168 0.0630573 -0.0733476 -0.0565629 0.0583924 -0.0912881 0.0752447 1.74223 0.0056339 9.26457 -0.0135204 -0.0137639 -0.14143 -0.154562 -0.652322 4.14515 -0.0153155 -0.795173 -0.0844102 1.39272 -0.00858579 -17.1922 -1.69161 2.33772 0.0461219 -0.171617 -3.59526 -0.008332 0.00275126 -0.234216 0.583808 -0.00700035 0.0148837 -0.0274091 0.0995972 -1.38493 0 0.844992 0.87097 1.20883 0.29521 -1.10863 -0.0826081 2.98352 -0.402221 5.2814 -0.358653 0.542296 2.11206 -0.0559575 0.127425 0.359256 0.285919 0.144454 -1.21263 6.09614 -3.31607 0.204589 -0.380484 0.617116 1.04404 1.53652 -0.591318 0.512349 -0.0168729 45.385 2.5364 -7.79246 5.65976 0.0407566 -5.35147 -1.51557 0.149576 0.089536 -0.123944 0.575389 -5.23618 0.941393 -0.076841 14.8924 10.5435 0.0628016 0.50068 1.96505 -0.479465 1.16831 -4.53426 5.83272 1.69673 -0.466023 -12.3368 -0.455553 -5.41649 1.69444 -1.51773 1.09847 -1.23753 1.28023 3.97355 -1.04971 0.236018 -25.9599 0.908922 -4.36393 0.0357096 0.239566 0.183314 0.431878 -1.20691 0.959995 0.932382 -0.239638 -1.50677 26.8327 -22.1142 37.845 -4.28263 -4.87658 22.8565 -1.27986 -2.5888 5.74261 -1.41072 2.43303 -4.42997 5.8916 -5.26824 6.58995 0
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diff --git a/examples/mliap/dat_out.03Mar24.mliap.ace.compute.g++.4 b/examples/mliap/dat_out.03Mar24.mliap.ace.compute.g++.4
new file mode 100644
index 0000000000..d416269aec
--- /dev/null
+++ b/examples/mliap/dat_out.03Mar24.mliap.ace.compute.g++.4
@@ -0,0 +1,494 @@
+# Time-averaged data for fix ace
+# TimeStep Number-of-rows
+# Row c_ace[1] c_ace[2] c_ace[3] c_ace[4] c_ace[5] c_ace[6] c_ace[7] c_ace[8] c_ace[9] c_ace[10] c_ace[11] c_ace[12] c_ace[13] c_ace[14] c_ace[15] c_ace[16] c_ace[17] c_ace[18] c_ace[19] c_ace[20] c_ace[21] c_ace[22] c_ace[23] c_ace[24] c_ace[25] c_ace[26] c_ace[27] c_ace[28] c_ace[29] c_ace[30] c_ace[31] c_ace[32] c_ace[33] c_ace[34] c_ace[35] c_ace[36] c_ace[37] c_ace[38] c_ace[39] c_ace[40] c_ace[41] c_ace[42] c_ace[43] c_ace[44] c_ace[45] c_ace[46] c_ace[47] c_ace[48] c_ace[49] c_ace[50] c_ace[51] c_ace[52] c_ace[53] c_ace[54] c_ace[55] c_ace[56] c_ace[57] c_ace[58] c_ace[59] c_ace[60] c_ace[61] c_ace[62] c_ace[63] c_ace[64] c_ace[65] c_ace[66] c_ace[67] c_ace[68] c_ace[69] c_ace[70] c_ace[71] c_ace[72] c_ace[73] c_ace[74] c_ace[75] c_ace[76] c_ace[77] c_ace[78] c_ace[79] c_ace[80] c_ace[81] c_ace[82] c_ace[83] c_ace[84] c_ace[85] c_ace[86] c_ace[87] c_ace[88] c_ace[89] c_ace[90] c_ace[91] c_ace[92] c_ace[93] c_ace[94] c_ace[95] c_ace[96] c_ace[97] c_ace[98] c_ace[99] c_ace[100] c_ace[101] c_ace[102] c_ace[103] c_ace[104] c_ace[105] c_ace[106] c_ace[107] c_ace[108] c_ace[109] c_ace[110] c_ace[111] c_ace[112] c_ace[113] c_ace[114] c_ace[115] c_ace[116] c_ace[117] c_ace[118] c_ace[119] c_ace[120] c_ace[121] c_ace[122] c_ace[123] c_ace[124] c_ace[125] c_ace[126] c_ace[127] c_ace[128] c_ace[129] c_ace[130] c_ace[131] c_ace[132] c_ace[133] c_ace[134] c_ace[135] c_ace[136] c_ace[137] c_ace[138] c_ace[139] c_ace[140] c_ace[141] c_ace[142] c_ace[143] c_ace[144] c_ace[145] c_ace[146] c_ace[147] c_ace[148] c_ace[149] c_ace[150] c_ace[151] c_ace[152] c_ace[153] c_ace[154] c_ace[155] c_ace[156] c_ace[157] c_ace[158] c_ace[159] c_ace[160] c_ace[161] c_ace[162] c_ace[163] c_ace[164] c_ace[165] c_ace[166] c_ace[167] c_ace[168] c_ace[169] c_ace[170] c_ace[171] c_ace[172] c_ace[173] c_ace[174] c_ace[175] c_ace[176] c_ace[177] c_ace[178] c_ace[179] c_ace[180] c_ace[181] c_ace[182] c_ace[183] c_ace[184] c_ace[185] c_ace[186] c_ace[187] c_ace[188] c_ace[189] c_ace[190] c_ace[191] c_ace[192] c_ace[193] c_ace[194] c_ace[195] c_ace[196] c_ace[197] c_ace[198] c_ace[199] c_ace[200] c_ace[201] c_ace[202] c_ace[203] c_ace[204] c_ace[205] c_ace[206] c_ace[207] c_ace[208] c_ace[209] c_ace[210] c_ace[211] c_ace[212] c_ace[213] c_ace[214] c_ace[215] c_ace[216] c_ace[217] c_ace[218] c_ace[219] c_ace[220] c_ace[221] c_ace[222] c_ace[223] c_ace[224] c_ace[225] c_ace[226] c_ace[227] c_ace[228] c_ace[229] c_ace[230] c_ace[231] c_ace[232] c_ace[233] c_ace[234] c_ace[235] c_ace[236] c_ace[237] c_ace[238] c_ace[239] c_ace[240] c_ace[241] c_ace[242] c_ace[243] c_ace[244] c_ace[245] c_ace[246] c_ace[247] c_ace[248] c_ace[249] c_ace[250] c_ace[251] c_ace[252] c_ace[253] c_ace[254] c_ace[255] c_ace[256] c_ace[257] c_ace[258] c_ace[259] c_ace[260] c_ace[261] c_ace[262] c_ace[263] c_ace[264] c_ace[265] c_ace[266] c_ace[267] c_ace[268] c_ace[269] c_ace[270] c_ace[271] c_ace[272] c_ace[273] c_ace[274] c_ace[275] c_ace[276] c_ace[277]
+0 490
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+489 0 6.48135 1.11172 0.637761 0.675066 0.844992 1.20883 -2.48425 -10.0947 7.84818 -7.41694 -1.03638 1.33722 -0.544773 3.68794 0.260176 0.815007 9.80776 -2.0827 1.32953 -6.29959 -0.914661 -1.192 0.89498 -3.72871 -2.10434 0.730306 0.761194 -1.14002 -0.306434 0.999653 2.40305 2.87883 -5.77388 1.45285 -1.03958 0.033106 4.17061 -27.0804 -4.94245 0.523481 -1.05826 14.0775 -0.684617 5.81796 -0.689375 1.5585 -0.170617 8.55688 0.648791 -14.7614 -1.79816 6.69629 -1.18044 1.02491 -1.40824 7.41314 4.31149 9.18351 3.67926 1.64711 -2.49212 -10.1237 10.3468 -5.6308 3.70185 -6.22575 9.85305 3.68003 -5.06533 4.97463 1.46876 -2.66848 -5.38903 6.39589 0.513014 -1.96446 103.28 38.114 19.3046 18.4584 -1.45462 32.2847 4.43121 6.06069 1.32544 19.7247 2.08335 0.998187 1.04283 -0.217852 16.1095 0 -0.0731037 -0.0119432 0.87097 0.29521 0.637761 0.675066 0.0198503 0.144099 0.280025 0.000327094 0.0156015 0.0231883 -0.0364042 0.0401706 -0.0188647 0.00289707 0.00850609 0.178191 -0.412543 -0.189137 0.0431115 -0.0527586 -0.576407 -0.00175138 0.529309 0.736589 0.0080008 0.050934 1.23749 0.713713 1.39947 -0.0116691 0.294458 0.0271835 0.0485913 2.19763 0.0236449 0.254134 0.289055 -0.131043 0.0767693 0.0174293 -0.00304164 3.91509 0.348117 0.255642 0.00408404 0.430596 0.204458 0.0172813 0.0211231 0.981862 -0.158073 0.103116 -2.81203 -0.167168 0.0630573 -0.0733476 -0.0565629 0.0583924 -0.0912881 0.0752447 1.74223 0.0056339 9.26457 -0.0135204 -0.0137639 -0.14143 -0.154562 -0.652322 4.14515 -0.0153155 -0.795173 -0.0844102 1.39272 -0.00858579 -17.1922 -1.69161 2.33772 0.0461219 -0.171617 -3.59526 -0.008332 0.00275126 -0.234216 0.583808 -0.00700035 0.0148837 -0.0274091 0.0995972 -1.38493 0 0.844992 0.87097 1.20883 0.29521 -1.10863 -0.0826081 2.98352 -0.402221 5.2814 -0.358653 0.542296 2.11206 -0.0559575 0.127425 0.359256 0.285919 0.144454 -1.21263 6.09614 -3.31607 0.204589 -0.380484 0.617116 1.04404 1.53652 -0.591318 0.512349 -0.0168729 45.385 2.5364 -7.79246 5.65976 0.0407566 -5.35147 -1.51557 0.149576 0.089536 -0.123944 0.575389 -5.23618 0.941393 -0.076841 14.8924 10.5435 0.0628016 0.50068 1.96505 -0.479465 1.16831 -4.53426 5.83272 1.69673 -0.466023 -12.3368 -0.455553 -5.41649 1.69444 -1.51773 1.09847 -1.23753 1.28023 3.97355 -1.04971 0.236018 -25.9599 0.908922 -4.36393 0.0357096 0.239566 0.183314 0.431878 -1.20691 0.959995 0.932382 -0.239638 -1.50677 26.8327 -22.1142 37.845 -4.28263 -4.87658 22.8565 -1.27986 -2.5888 5.74261 -1.41072 2.43303 -4.42997 5.8916 -5.26824 6.58995 0
+490 0 -5.45705 -3.20404 -0.15165 0.121147 3.57285 -0.527747 1.72153 -12.2986 4.35711 7.26771 -1.05039 4.40357 -0.190014 7.26292 -0.711694 -1.40129 -33.2057 0.947957 -3.24541 13.697 -0.529298 2.53815 1.01059 1.24088 0.721162 -0.0333592 -0.231655 1.52409 -3.90155 2.89614 2.03005 -2.00243 9.62884 -2.03133 1.09959 -0.342412 -1.52252 27.7372 0.328641 1.92618 0.0360569 -10.1762 1.33137 3.57842 1.06234 2.2924 2.56217 -13.6417 -2.45469 8.22184 3.45487 40.6032 5.31173 -0.0451398 1.97347 15.1497 13.9031 5.22826 -2.08521 0.779626 -3.04586 5.47615 7.56217 0.204151 -0.948924 -5.77773 -1.86539 -1.23773 -5.80122 2.61595 0.759376 4.14743 0.973944 1.42816 -8.98685 21.6576 -143.077 -32.9073 9.67235 -21.153 16.7681 -21.9364 1.20047 0.0260855 -12.6697 35.8202 5.56092 -3.41968 -4.20056 2.01185 27.1485 0 0.561687 0.0555287 -0.0550541 -0.444588 -0.15165 0.121147 0.0696616 -0.152543 -0.562579 -0.000944794 -0.0190333 0.0315273 -0.0993236 0.491113 0.0433841 -0.014192 -0.0537379 -0.0814859 -0.565765 0.560164 0.115193 -0.378002 -0.142328 0.00307907 -1.18424 -3.63103 -0.012908 0.0395564 0.0213462 -3.35037 0.464771 -0.0370028 -0.390862 -0.943191 -0.059377 1.22344 -0.0640941 -0.536478 0.13823 -0.418691 0.00887406 -0.18932 -0.00799127 5.42099 0.501035 -0.600604 -0.00697162 1.23767 0.421442 0.068587 -0.0586003 0.921296 -0.169205 -0.0409049 2.20275 -0.0461771 -0.11472 0.181058 0.0457817 -0.188295 -0.0406809 0.0123562 -0.0552838 0.0509684 7.04953 0.136715 -0.655631 0.121335 0.547564 0.382223 4.95922 -0.611779 -0.315263 -0.164711 -0.214788 0.0241342 -39.2357 0.368708 -1.61364 0.300948 0.674127 -0.0261883 0.106277 -0.00519683 0.162997 1.03903 0.0162709 0.0347909 -0.0190052 0.0409546 1.73009 0 3.57285 -0.0550541 -0.527747 -0.444588 4.08631 0.1957 -1.31491 -4.30411 -7.98324 0.426792 -0.46202 6.81327 0.0850973 1.13291 -0.347492 -0.474851 -0.42294 1.55577 0.571317 4.25915 4.09073 -2.17707 3.82838 0.341378 -4.74905 -0.203726 -2.66634 -0.0775865 -48.0281 -0.310203 5.37433 1.96399 -0.0659725 -13.7711 7.40565 0.515475 -0.0249172 -0.65564 -0.0308012 -2.0487 -1.43116 -0.0158888 -6.92515 -5.95796 -0.0357136 -0.194234 -0.767528 0.0118209 0.0780052 3.91601 -19.6127 1.30233 0.671868 20.8764 -0.296887 7.78508 -1.46411 0.61173 -6.38478 1.2373 3.18546 -8.01273 1.61338 11.0295 76.3328 -0.0272367 2.79981 -0.125313 0.996112 3.05001 -2.54373 0.515527 -0.715533 -0.0253005 -0.0908025 1.54838 -96.8991 -29.6753 25.7231 -7.83316 1.05908 3.90979 -3.21038 1.51359 -2.72086 8.64121 -0.735253 -0.303906 -0.082213 -0.461399 3.78221 0
diff --git a/examples/mliap/log.03Mar24.mliap.ace.compute.g++.1 b/examples/mliap/log.03Mar24.mliap.ace.compute.g++.1
new file mode 100644
index 0000000000..9e5df53111
--- /dev/null
+++ b/examples/mliap/log.03Mar24.mliap.ace.compute.g++.1
@@ -0,0 +1,83 @@
+LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+#info all out log
+units  metal
+atom_style  atomic
+boundary    p p p
+atom_modify    map hash
+read_data  ace_compute_struct.data
+Reading data file ...
+  orthogonal box = (0 0 0) to (12 12 12)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  161 atoms
+  read_data CPU = 0.010 seconds
+mass  1 1.00
+mass  2 14.00
+mass  3 15.999
+
+pair_style     zero 5.7
+pair_coeff     * *
+
+
+compute     ace all mliap descriptor ace H_N_O_ccs.yace model linear gradgradflag 1
+fix         ace all ave/time 1 1 1 c_ace[*] file desc_out.dat  mode vector
+
+thermo 1
+thermo_style    custom         pe            pxy     c_ace[1][1] c_ace[1][2]
+thermo_modify   norm no
+run 0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 7.7
+  ghost atom cutoff = 7.7
+  binsize = 3.85, bins = 4 4 4
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+  (2) compute mliap, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 128.7 | 128.7 | 128.7 Mbytes
+    PotEng          Pxy        c_ace[1][1]    c_ace[1][2]  
+ 0              0              110            633.5226     
+Loop time of 1.931e-06 on 1 procs for 0 steps with 161 atoms
+
+155.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.931e-06  |            |       |100.00
+
+Nlocal:            161 ave         161 max         161 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1754 ave        1754 max        1754 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          14230 ave       14230 max       14230 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:        28460 ave       28460 max       28460 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28460
+Ave neighs/atom = 176.77019
+Neighbor list builds = 0
+Dangerous builds = 0
+
+uncompute   ace
+unfix       ace
+Total wall time: 0:00:00
diff --git a/examples/mliap/log.03Mar24.mliap.ace.compute.g++.4 b/examples/mliap/log.03Mar24.mliap.ace.compute.g++.4
new file mode 100644
index 0000000000..27341450cd
--- /dev/null
+++ b/examples/mliap/log.03Mar24.mliap.ace.compute.g++.4
@@ -0,0 +1,83 @@
+LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+#info all out log
+units  metal
+atom_style  atomic
+boundary    p p p
+atom_modify    map hash
+read_data  ace_compute_struct.data
+Reading data file ...
+  orthogonal box = (0 0 0) to (12 12 12)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  161 atoms
+  read_data CPU = 0.002 seconds
+mass  1 1.00
+mass  2 14.00
+mass  3 15.999
+
+pair_style     zero 5.7
+pair_coeff     * *
+
+
+compute     ace all mliap descriptor ace H_N_O_ccs.yace model linear gradgradflag 1
+fix         ace all ave/time 1 1 1 c_ace[*] file desc_out.dat  mode vector
+
+thermo 1
+thermo_style    custom         pe            pxy     c_ace[1][1] c_ace[1][2]
+thermo_modify   norm no
+run 0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 7.7
+  ghost atom cutoff = 7.7
+  binsize = 3.85, bins = 4 4 4
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+  (2) compute mliap, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 111 | 111.3 | 111.6 Mbytes
+    PotEng          Pxy        c_ace[1][1]    c_ace[1][2]  
+ 0              0              110            633.5226     
+Loop time of 5.06375e-06 on 4 procs for 0 steps with 161 atoms
+
+64.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 5.064e-06  |            |       |100.00
+
+Nlocal:          40.25 ave          44 max          35 min
+Histogram: 1 0 0 0 1 0 0 0 1 1
+Nghost:         1134.5 ave        1159 max        1117 min
+Histogram: 1 1 0 0 1 0 0 0 0 1
+Neighs:         3557.5 ave        4115 max        3189 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+FullNghs:         7115 ave        7755 max        6158 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+
+Total # of neighbors = 28460
+Ave neighs/atom = 176.77019
+Neighbor list builds = 0
+Dangerous builds = 0
+
+uncompute   ace
+unfix       ace
+Total wall time: 0:00:00
diff --git a/examples/mliap/log.03Mar24.mliap.pytorch.ace.NN.g++.1 b/examples/mliap/log.03Mar24.mliap.pytorch.ace.NN.g++.1
new file mode 100644
index 0000000000..1c72671b81
--- /dev/null
+++ b/examples/mliap/log.03Mar24.mliap.pytorch.ace.NN.g++.1
@@ -0,0 +1,132 @@
+LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate MLIAP/PyTorch interface to linear ACE potential
+
+# Initialize simulation
+
+variable        nsteps index 100
+variable        nrep equal 4
+variable        a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         bcc $a
+lattice         bcc 3.316
+Lattice spacing in x,y,z = 3.316 3.316 3.316
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      1 box
+Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 128 atoms
+  using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  create_atoms CPU = 0.000 seconds
+
+mass 1 180.88
+
+# choose potential
+
+pair_style mliap model mliappy ACE_NN_Pytorch.pt descriptor ace ccs_single_element.yace
+Loading python model complete.
+pair_coeff * * Ta
+
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+
+# Uncomment dumps commands for visualization
+#dump            0 all cfg 10 min.*.cfg mass type xs ys zs
+#dump_modify     0 element Ta
+
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.684
+  ghost atom cutoff = 10.684
+  binsize = 5.3419999, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3040 | 3040 | 3040 Mbytes
+   Step          Temp          E_pair        c_energy        TotEng         Press         v_press    
+         0   300           -10.799771     -10.799771     -10.761296     -124096.28      124096.28    
+        10   297.05593     -10.799394     -10.799394     -10.761296     -124021.81      124021.81    
+        20   293.90126     -10.798989     -10.798989     -10.761296     -123931.98      123931.98    
+        30   290.75573     -10.798586     -10.798586     -10.761296     -123830.65      123830.65    
+        40   287.87299     -10.798216     -10.798216     -10.761296     -123723.2       123723.2     
+        50   285.52822     -10.797915     -10.797915     -10.761296     -123616.33      123616.33    
+        60   283.89424     -10.806252     -10.806252     -10.769843     -123186.35      123186.35    
+        70   283.0133      -10.814468     -10.814468     -10.778171     -122622.74      122622.74    
+        80   283.82159     -10.850734     -10.850734     -10.814333     -121100.05      121100.05    
+        90   285.70388     -10.87694      -10.87694      -10.840299     -119481.05      119481.05    
+       100   289.39        -10.889368     -10.889368     -10.852253     -118417.49      118417.49    
+Loop time of 5.22636 on 1 procs for 100 steps with 128 atoms
+
+Performance: 0.827 ns/day, 29.035 hours/ns, 19.134 timesteps/s, 2.449 katom-step/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.2238     | 5.2238     | 5.2238     |   0.0 | 99.95
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00091245 | 0.00091245 | 0.00091245 |   0.0 |  0.02
+Output  | 0.0010643  | 0.0010643  | 0.0010643  |   0.0 |  0.02
+Modify  | 0.00019072 | 0.00019072 | 0.00019072 |   0.0 |  0.00
+Other   |            | 0.0003712  |            |       |  0.01
+
+Nlocal:            128 ave         128 max         128 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           2203 ave        2203 max        2203 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:        36096 ave       36096 max       36096 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 36096
+Ave neighs/atom = 282
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:06
diff --git a/examples/mliap/log.03Mar24.mliap.pytorch.ace.NN.g++.4 b/examples/mliap/log.03Mar24.mliap.pytorch.ace.NN.g++.4
new file mode 100644
index 0000000000..4d9f41d34a
--- /dev/null
+++ b/examples/mliap/log.03Mar24.mliap.pytorch.ace.NN.g++.4
@@ -0,0 +1,132 @@
+LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate MLIAP/PyTorch interface to linear ACE potential
+
+# Initialize simulation
+
+variable        nsteps index 100
+variable        nrep equal 4
+variable        a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         bcc $a
+lattice         bcc 3.316
+Lattice spacing in x,y,z = 3.316 3.316 3.316
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      1 box
+Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  1 by 2 by 2 MPI processor grid
+create_atoms    1 box
+Created 128 atoms
+  using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  create_atoms CPU = 0.000 seconds
+
+mass 1 180.88
+
+# choose potential
+
+pair_style mliap model mliappy ACE_NN_Pytorch.pt descriptor ace ccs_single_element.yace
+Loading python model complete.
+pair_coeff * * Ta
+
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+
+# Uncomment dumps commands for visualization
+#dump            0 all cfg 10 min.*.cfg mass type xs ys zs
+#dump_modify     0 element Ta
+
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.684
+  ghost atom cutoff = 10.684
+  binsize = 5.3419999, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3029 | 3029 | 3029 Mbytes
+   Step          Temp          E_pair        c_energy        TotEng         Press         v_press    
+         0   300           -10.799771     -10.799771     -10.761296     -124096.28      124096.28    
+        10   297.05593     -10.799394     -10.799394     -10.761296     -124021.81      124021.81    
+        20   293.90126     -10.798989     -10.798989     -10.761296     -123931.98      123931.98    
+        30   290.75573     -10.798586     -10.798586     -10.761296     -123830.65      123830.65    
+        40   287.87299     -10.798216     -10.798216     -10.761296     -123723.2       123723.2     
+        50   285.52822     -10.797915     -10.797915     -10.761296     -123616.33      123616.33    
+        60   283.89424     -10.806252     -10.806252     -10.769843     -123186.35      123186.35    
+        70   283.0133      -10.814468     -10.814468     -10.778171     -122622.74      122622.74    
+        80   283.82159     -10.850734     -10.850734     -10.814333     -121100.05      121100.05    
+        90   285.70388     -10.87694      -10.87694      -10.840299     -119481.05      119481.05    
+       100   289.39        -10.889368     -10.889368     -10.852253     -118417.49      118417.49    
+Loop time of 1.42477 on 4 procs for 100 steps with 128 atoms
+
+Performance: 3.032 ns/day, 7.915 hours/ns, 70.187 timesteps/s, 8.984 katom-step/s
+97.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.3575     | 1.3845     | 1.4057     |   1.7 | 97.17
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.016517   | 0.03758    | 0.064384   |  10.0 |  2.64
+Output  | 0.0016464  | 0.0016915  | 0.0017802  |   0.1 |  0.12
+Modify  | 0.00010363 | 0.00011648 | 0.00012936 |   0.0 |  0.01
+Other   |            | 0.0008911  |            |       |  0.06
+
+Nlocal:             32 ave          32 max          32 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:           1499 ave        1499 max        1499 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:         9024 ave        9024 max        9024 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 36096
+Ave neighs/atom = 282
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:03
diff --git a/examples/mliap/log.03Mar24.mliap.pytorch.ace.g++.1 b/examples/mliap/log.03Mar24.mliap.pytorch.ace.g++.1
new file mode 100644
index 0000000000..83461ddad4
--- /dev/null
+++ b/examples/mliap/log.03Mar24.mliap.pytorch.ace.g++.1
@@ -0,0 +1,126 @@
+LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate MLIAP/PyTorch interface to linear SNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         bcc $a
+lattice         bcc 3.316
+Lattice spacing in x,y,z = 3.316 3.316 3.316
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      1 box
+Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 128 atoms
+  using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  create_atoms CPU = 0.000 seconds
+
+mass 1 180.88
+
+# choose potential
+
+pair_style mliap model mliappy Ta_ACE.mliap.pytorch.model.pt descriptor ace linear_ACE_ccs.yace
+Loading python model complete.
+pair_coeff * * Ta
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.62
+  ghost atom cutoff = 10.62
+  binsize = 5.3099999, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 69.54 | 69.54 | 69.54 Mbytes
+   Step          Temp          E_pair        c_energy        TotEng         Press         v_press    
+         0   300           -10.649822     -10.649822     -10.611347     -149369.7       149369.7     
+        10   301.54363     -10.65002      -10.65002      -10.611347     -149189.04      149189.04    
+        20   310.2497      -10.651137     -10.651137     -10.611347     -148663.85      148663.85    
+        30   325.56462     -10.653101     -10.653101     -10.611347     -147792.6       147792.6     
+        40   346.54011     -10.655791     -10.655791     -10.611347     -146568.54      146568.54    
+        50   371.896       -10.659043     -10.659043     -10.611348     -144972.13      144972.13    
+        60   400.11547     -10.662663     -10.662663     -10.611348     -143011.4       143011.4     
+        70   429.4367      -10.666423     -10.666423     -10.611348     -140773.79      140773.79    
+        80   457.62121     -10.685721     -10.685721     -10.627031     -137496.07      137496.07    
+        90   481.87191     -10.697719     -10.697719     -10.635919     -133888.57      133888.57    
+       100   500.38073     -10.708101     -10.708101     -10.643927     -130768.99      130768.99    
+Loop time of 94.0137 on 1 procs for 100 steps with 128 atoms
+
+Performance: 0.046 ns/day, 522.299 hours/ns, 1.064 timesteps/s, 136.150 atom-step/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 94.01      | 94.01      | 94.01      |   0.0 |100.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0011604  | 0.0011604  | 0.0011604  |   0.0 |  0.00
+Output  | 0.0011648  | 0.0011648  | 0.0011648  |   0.0 |  0.00
+Modify  | 0.00031951 | 0.00031951 | 0.00031951 |   0.0 |  0.00
+Other   |            | 0.0007277  |            |       |  0.00
+
+Nlocal:            128 ave         128 max         128 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           2203 ave        2203 max        2203 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:        36096 ave       36096 max       36096 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 36096
+Ave neighs/atom = 282
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:01:36
diff --git a/examples/mliap/log.03Mar24.mliap.pytorch.ace.g++.4 b/examples/mliap/log.03Mar24.mliap.pytorch.ace.g++.4
new file mode 100644
index 0000000000..b50f4e79bf
--- /dev/null
+++ b/examples/mliap/log.03Mar24.mliap.pytorch.ace.g++.4
@@ -0,0 +1,126 @@
+LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate MLIAP/PyTorch interface to linear SNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         bcc $a
+lattice         bcc 3.316
+Lattice spacing in x,y,z = 3.316 3.316 3.316
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      1 box
+Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  1 by 2 by 2 MPI processor grid
+create_atoms    1 box
+Created 128 atoms
+  using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  create_atoms CPU = 0.000 seconds
+
+mass 1 180.88
+
+# choose potential
+
+pair_style mliap model mliappy Ta_ACE.mliap.pytorch.model.pt descriptor ace linear_ACE_ccs.yace
+Loading python model complete.
+pair_coeff * * Ta
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.62
+  ghost atom cutoff = 10.62
+  binsize = 5.3099999, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 58.24 | 58.24 | 58.24 Mbytes
+   Step          Temp          E_pair        c_energy        TotEng         Press         v_press    
+         0   300           -10.649822     -10.649822     -10.611347     -149369.7       149369.7     
+        10   301.54363     -10.65002      -10.65002      -10.611347     -149189.04      149189.04    
+        20   310.2497      -10.651137     -10.651137     -10.611347     -148663.85      148663.85    
+        30   325.56462     -10.653101     -10.653101     -10.611347     -147792.6       147792.6     
+        40   346.54011     -10.655791     -10.655791     -10.611347     -146568.54      146568.54    
+        50   371.896       -10.659043     -10.659043     -10.611348     -144972.13      144972.13    
+        60   400.11547     -10.662663     -10.662663     -10.611348     -143011.4       143011.4     
+        70   429.4367      -10.666423     -10.666423     -10.611348     -140773.79      140773.79    
+        80   457.62121     -10.685721     -10.685721     -10.627031     -137496.07      137496.07    
+        90   481.87191     -10.697719     -10.697719     -10.635919     -133888.57      133888.57    
+       100   500.38073     -10.708101     -10.708101     -10.643927     -130768.99      130768.99    
+Loop time of 24.6242 on 4 procs for 100 steps with 128 atoms
+
+Performance: 0.175 ns/day, 136.801 hours/ns, 4.061 timesteps/s, 519.813 atom-step/s
+98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 23.421     | 24.105     | 24.588     |   8.7 | 97.89
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.032393   | 0.51582    | 1.1996     |  59.7 |  2.09
+Output  | 0.0020103  | 0.0020589  | 0.0021633  |   0.1 |  0.01
+Modify  | 0.00021557 | 0.00023585 | 0.00025912 |   0.0 |  0.00
+Other   |            | 0.001166   |            |       |  0.00
+
+Nlocal:             32 ave          32 max          32 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:           1499 ave        1499 max        1499 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:         9024 ave        9024 max        9024 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 36096
+Ave neighs/atom = 282
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:26

From 176414b8e7525a9f9a5defda657b6a79e4859d91 Mon Sep 17 00:00:00 2001
From: James Michael Goff <goffjimmy1@gmail.com>
Date: Fri, 22 Mar 2024 16:33:49 -0600
Subject: [PATCH 059/149] kokkos error and standard make

---
 src/ML-IAP/Install.sh        | 11 +++++++++++
 src/ML-IAP/compute_mliap.cpp |  2 ++
 src/ML-IAP/pair_mliap.cpp    |  2 ++
 3 files changed, 15 insertions(+)

diff --git a/src/ML-IAP/Install.sh b/src/ML-IAP/Install.sh
index 18812c6026..2f2fa50921 100755
--- a/src/ML-IAP/Install.sh
+++ b/src/ML-IAP/Install.sh
@@ -40,6 +40,17 @@ for file in *.cpp *.h; do
   test -f ${file} && action $file
 done
 
+# Edit makefile for ace descriptors if ML-PACE is available
+if (test $1 = 1) then
+  if (test -e ../Makefile.package) then
+    if (test -e ../compute_pace.h) then
+      sed -i -e 's|^PKG_INC =[ \t]*|&-DMLIAP_ACE |' ../Makefile.package
+    fi
+    else
+      rm -f ../mliap_descriptor_ace.cpp ../mliap_descriptor_ace.h
+  fi
+fi
+
 # Install cython pyx file only if also Python is available
 action mliap_model_python_couple.pyx python_impl.cpp
 action mliap_unified_couple.pyx python_impl.cpp
diff --git a/src/ML-IAP/compute_mliap.cpp b/src/ML-IAP/compute_mliap.cpp
index ac9d2dd1c4..0f87e2b13f 100644
--- a/src/ML-IAP/compute_mliap.cpp
+++ b/src/ML-IAP/compute_mliap.cpp
@@ -91,6 +91,7 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) :
       if (iarg+2 > narg) error->all(FLERR,"Illegal compute mliap command");
       if (strcmp(arg[iarg+1],"sna") == 0) {
         if (iarg+3 > narg) error->all(FLERR,"Illegal compute mliap command");
+        if (lmp->kokkos) error->all(FLERR,"Cannot (yet) use KOKKOS package with SNAP descriptors");
         descriptor = new MLIAPDescriptorSNAP(lmp,arg[iarg+2]);
         iarg += 3;
       } else if (strcmp(arg[iarg+1],"so3") == 0) {
@@ -101,6 +102,7 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) :
 #ifdef MLIAP_ACE
         else if (strcmp(arg[iarg+1],"ace") == 0) {
         if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
+        if (lmp->kokkos) error->all(FLERR,"Cannot (yet) use KOKKOS package with ACE descriptors");
         descriptor = new MLIAPDescriptorACE(lmp,arg[iarg+2]);
         iarg += 3;
       }
diff --git a/src/ML-IAP/pair_mliap.cpp b/src/ML-IAP/pair_mliap.cpp
index c242f4cdcc..0686cd2f71 100644
--- a/src/ML-IAP/pair_mliap.cpp
+++ b/src/ML-IAP/pair_mliap.cpp
@@ -178,6 +178,7 @@ void PairMLIAP::settings(int narg, char ** arg)
       if (descriptor != nullptr) error->all(FLERR,"Illegal multiple pair_style mliap descriptor definition");
       if (strcmp(arg[iarg+1],"sna") == 0) {
         if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap descriptor sna", error);
+        if (lmp->kokkos) error->all(FLERR,"Cannot (yet) use KOKKOS package with SNAP descriptors");
         descriptor = new MLIAPDescriptorSNAP(lmp,arg[iarg+2]);
         iarg += 3;
       } else if (strcmp(arg[iarg+1],"so3") == 0) {
@@ -188,6 +189,7 @@ void PairMLIAP::settings(int narg, char ** arg)
 #ifdef MLIAP_ACE
         else if (strcmp(arg[iarg+1],"ace") == 0) {
         if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
+        if (lmp->kokkos) error->all(FLERR,"Cannot (yet) use KOKKOS package with ACE descriptors");
         descriptor = new MLIAPDescriptorACE(lmp,arg[iarg+2]);
         iarg += 3;
       }

From 414d9608f8c2348ab116e2e317f127cf7e860df3 Mon Sep 17 00:00:00 2001
From: James Michael Goff <goffjimmy1@gmail.com>
Date: Fri, 22 Mar 2024 16:51:27 -0600
Subject: [PATCH 060/149] fixed whitespace in docs

---
 doc/src/compute_mliap.rst | 2 +-
 doc/src/pair_mliap.rst    | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/doc/src/compute_mliap.rst b/doc/src/compute_mliap.rst
index 0ff408d1fc..4bd5194bfd 100644
--- a/doc/src/compute_mliap.rst
+++ b/doc/src/compute_mliap.rst
@@ -46,7 +46,7 @@ form (*model*) and the geometric quantities that characterize the atomic
 positions (*descriptor*). By defining *model* and *descriptor* separately,
 it is possible to use many different models with a given descriptor,
 or many different descriptors with a given model. Currently, the compute
-supports *linear* and *quadratic* SNAP descriptor computes used in 
+supports *linear* and *quadratic* SNAP descriptor computes used in
 :doc:`pair_style snap <pair_snap>`, *linear* SO3 descriptor computes, and
 *linear* ACE descriptor computes used in :doc:`pair_style pace <pair_pace>`,
 and it is straightforward to add new descriptor styles.
diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst
index 36f1b48d18..30ae93a123 100644
--- a/doc/src/pair_mliap.rst
+++ b/doc/src/pair_mliap.rst
@@ -175,7 +175,7 @@ Currently three descriptor styles are available: *sna*, *so3*, and *ace*.
   :doc:`pair_style pace <pair_pace>`. Note that unlike the potential file, the
   Clebsch-Gordan coefficients in the descriptor file supplied should *NOT* be
   multiplied by linear or square root embedding terms.
-  
+
 
 The SNAP descriptor file closely follows the format of the
 :doc:`pair_style snap <pair_snap>` parameter file.  The file can contain
@@ -214,7 +214,7 @@ The *ace* descriptor files can also be extracted from ACE model fits in
 `python-ace. <https://github.com/ICAMS/python-ace>`_ It is important to
 note that order of the types listed in :doc:`pair_coeff <pair_coeff>` must
 match the order of the elements/types listed in the ACE descriptor file
-for all *mliap* styles when using *ace* descriptors. 
+for all *mliap* styles when using *ace* descriptors.
 
 See the :doc:`pair_coeff <pair_coeff>` page for alternate ways
 to specify the path for these *model* and *descriptor* files.

From f2cd41bb1c5d7408d94adadf1bc0f23c0edfcaea Mon Sep 17 00:00:00 2001
From: James Michael Goff <goffjimmy1@gmail.com>
Date: Fri, 22 Mar 2024 16:57:39 -0600
Subject: [PATCH 061/149] cleanup

---
 src/ML-IAP/mliap_descriptor_ace.cpp | 9 ---------
 1 file changed, 9 deletions(-)

diff --git a/src/ML-IAP/mliap_descriptor_ace.cpp b/src/ML-IAP/mliap_descriptor_ace.cpp
index f87025026c..c082ca51e1 100644
--- a/src/ML-IAP/mliap_descriptor_ace.cpp
+++ b/src/ML-IAP/mliap_descriptor_ace.cpp
@@ -35,7 +35,6 @@
 #include <cmath>
 #include <cstring>
 #include <typeinfo>
-//#include <map>
 
 namespace LAMMPS_NS {
 struct ACE_ML_impl {
@@ -53,9 +52,6 @@ struct ACE_ML_impl {
 
 using namespace LAMMPS_NS;
 
-#define MAXLINE 1024
-#define MAXWORD 3
-
 /* ---------------------------------------------------------------------- */
 
 MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Pointers(_lmp),  MLIAPDescriptor(_lmp)
@@ -64,8 +60,6 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Point
   acemlimpl = new ACE_ML_impl;
   allocated_elements = 0;
   //read in file with CG coefficients or c_tilde coefficients
-  //auto ctilde_file = utils::get_potential_file_path(yacefilename);
-  //acemlimpl -> basis_set = new ACECTildeBasisSet(std::string(1,ctilde_file));
   ctilde_file = yacefilename;
   delete acemlimpl -> basis_set;
   acemlimpl -> basis_set = new ACECTildeBasisSet(ctilde_file);
@@ -91,8 +85,6 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Point
     elements = new char * [nelements];
     for (int iielem = 0; iielem < nelements; iielem ++){
       elements[iielem] = utils::strdup(acemlimpl->basis_set->elements_name[iielem]);
-      //char* elemi = const_cast<char*>(acemlimpl->basis_set->elements_name[iielem].data());
-      //elements[iielem] = elemi;
     }
     allocated_elements = 1;
   }
@@ -264,7 +256,6 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
         f[j][1] -= fy_dB;
         f[j][2] -= fz_dB;
       }
-      //xi = atom-
       const double delx = x[j][0] - xtmp;
       const double dely = x[j][1] - ytmp;
       const double delz = x[j][2] - ztmp;

From 7d94880ecd58c5cab313e91a542936ac563083cb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 22 Mar 2024 22:57:44 -0400
Subject: [PATCH 062/149] silence compiler warnings and apply clang-format

---
 src/ML-IAP/mliap_data.cpp | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/src/ML-IAP/mliap_data.cpp b/src/ML-IAP/mliap_data.cpp
index 98bcbc5bd3..5d847ee25e 100644
--- a/src/ML-IAP/mliap_data.cpp
+++ b/src/ML-IAP/mliap_data.cpp
@@ -31,9 +31,9 @@ MLIAPData::MLIAPData(LAMMPS *lmp, int gradgradflag_in, int *map_in, class MLIAPM
     Pointers(lmp),
     f(nullptr), gradforce(nullptr), betas(nullptr), descriptors(nullptr), eatoms(nullptr),
     gamma(nullptr), gamma_row_index(nullptr), gamma_col_index(nullptr), egradient(nullptr),
-    numneighs(nullptr), iatoms(nullptr), ielems(nullptr), pair_i(nullptr), jatoms(nullptr),
-    jelems(nullptr), elems(nullptr), rij(nullptr), graddesc(nullptr), model(nullptr),
-    descriptor(nullptr), list(nullptr), itypes(nullptr),  lmp_firstneigh(nullptr)
+    numneighs(nullptr), iatoms(nullptr), ielems(nullptr), itypes(nullptr), pair_i(nullptr),
+    jatoms(nullptr), jelems(nullptr), elems(nullptr), lmp_firstneigh(nullptr), rij(nullptr),
+    graddesc(nullptr), model(nullptr), descriptor(nullptr), list(nullptr)
 {
   gradgradflag = gradgradflag_in;
   map = map_in;
@@ -301,11 +301,11 @@ double MLIAPData::memory_usage()
   bytes += (double) natomneigh_max * sizeof(int);    // itypes
   bytes += (double) natomneigh_max * sizeof(int);    // numneighs
 
-  bytes += (double) nneigh_max * sizeof(int);                 // pair_i
-  bytes += (double) nneigh_max * sizeof(int);                 // jatoms
-  bytes += (double) nneigh_max * sizeof(int);                 // jelems
-  bytes += (double) nneigh_max * natomneigh_max * sizeof(int);// lmp_firstneigh
-  bytes += (double) nneigh_max * 3 * sizeof(double);          // rij"
+  bytes += (double) nneigh_max * sizeof(int);                     // pair_i
+  bytes += (double) nneigh_max * sizeof(int);                     // jatoms
+  bytes += (double) nneigh_max * sizeof(int);                     // jelems
+  bytes += (double) nneigh_max * natomneigh_max * sizeof(int);    // lmp_firstneigh
+  bytes += (double) nneigh_max * 3 * sizeof(double);              // rij"
 
   if (gradgradflag == 0)
     bytes += (double) nneigh_max * ndescriptors * 3 * sizeof(double);    // graddesc

From e4035dd9d5c88483439bd8971d37a1c8d61bf0ba Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 22 Mar 2024 23:19:38 -0400
Subject: [PATCH 063/149] correct CMake script logic

---
 cmake/Modules/Packages/ML-IAP.cmake | 18 +++++++++---------
 1 file changed, 9 insertions(+), 9 deletions(-)

diff --git a/cmake/Modules/Packages/ML-IAP.cmake b/cmake/Modules/Packages/ML-IAP.cmake
index a9c447d8c1..91b772efb5 100644
--- a/cmake/Modules/Packages/ML-IAP.cmake
+++ b/cmake/Modules/Packages/ML-IAP.cmake
@@ -10,13 +10,12 @@ endif()
 
 option(MLIAP_ENABLE_PYTHON "Build ML-IAP package with Python support" ${MLIAP_ENABLE_PYTHON_DEFAULT})
 
-# if ML-PACE package is included we may also include ML-PACE support in ML-IAP
+# if ML-PACE package *and* MLIAP with Python is enabled is included we may also include ML-PACE support in ML-IAP
 set(MLIAP_ENABLE_ACE_DEFAULT OFF)
 if(PKG_ML-PACE)
-  set(MLIAP_ENABLE_PYTHON_DEFAULT ON)
+  set(MLIAP_ENABLE_ACE_DEFAULT ON)
 endif()
 
-option(MLIAP_ENABLE_PYTHON "Build ML-IAP package with Python support" ${MLIAP_ENABLE_PYTHON_DEFAULT})
 option(MLIAP_ENABLE_ACE "Build ML-IAP package with ACE support" ${MLIAP_ENABLE_ACE_DEFAULT})
 
 if(MLIAP_ENABLE_PYTHON)
@@ -28,12 +27,6 @@ if(MLIAP_ENABLE_PYTHON)
   if(Python_VERSION VERSION_LESS 3.6)
     message(FATAL_ERROR "Python support in ML-IAP requires Python 3.6 or later")
   endif()
-  if(MLIAP_ENABLE_ACE)
-    if(NOT PKG_ML-PACE)
-      message(FATAL_ERROR "Must enable PYTHON package and ML-PACE package for including ACE support in ML-IAP")
-    endif()
-    target_compile_definitions(lammps PRIVATE -DMLIAP_ACE)
-  endif()
 
   set(MLIAP_BINARY_DIR ${CMAKE_BINARY_DIR}/cython)
   file(GLOB MLIAP_CYTHON_SRC CONFIGURE_DEPENDS ${LAMMPS_SOURCE_DIR}/ML-IAP/*.pyx)
@@ -51,3 +44,10 @@ if(MLIAP_ENABLE_PYTHON)
   target_compile_definitions(lammps PRIVATE -DMLIAP_PYTHON)
   target_include_directories(lammps PRIVATE ${MLIAP_BINARY_DIR})
 endif()
+
+if(MLIAP_ENABLE_ACE)
+  if(NOT PKG_ML-PACE)
+    message(FATAL_ERROR "Must enable ML-PACE package for including ACE support in ML-IAP")
+  endif()
+  target_compile_definitions(lammps PRIVATE -DMLIAP_ACE)
+endif()

From 7bd7396b6a8b4a0543a67aea576dcfc46262807a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 22 Mar 2024 23:29:42 -0400
Subject: [PATCH 064/149] correct and complete conventional build package logic

---
 src/ML-IAP/Install.sh | 11 +++++++++--
 1 file changed, 9 insertions(+), 2 deletions(-)

diff --git a/src/ML-IAP/Install.sh b/src/ML-IAP/Install.sh
index 2f2fa50921..38e3b574c2 100755
--- a/src/ML-IAP/Install.sh
+++ b/src/ML-IAP/Install.sh
@@ -41,13 +41,16 @@ for file in *.cpp *.h; do
 done
 
 # Edit makefile for ace descriptors if ML-PACE is available
-if (test $1 = 1) then
+if (test $1 = 1 || test $1 = 2) then
   if (test -e ../Makefile.package) then
+    sed -i -e 's/[^ \t]*-DMLIAP_ACE[^ \t]* //g' ../Makefile.package
     if (test -e ../compute_pace.h) then
       sed -i -e 's|^PKG_INC =[ \t]*|&-DMLIAP_ACE |' ../Makefile.package
-    fi
     else
       rm -f ../mliap_descriptor_ace.cpp ../mliap_descriptor_ace.h
+    fi
+  else
+    rm -f ../mliap_descriptor_ace.cpp ../mliap_descriptor_ace.h
   fi
 fi
 
@@ -80,6 +83,10 @@ elif (test $1 = 0) then
   rm -f ../mliap_model_python_couple.cpp ../mliap_model_python_couple.h \
     ../mliap_unified_couple.cpp ../mliap_unified_couple.h
   sed -i -e '/^[ \t]*include.*python.*mliap_python.*$/d' ../Makefile.package.settings
+  if (test -e ../Makefile.package) then
+    sed -i -e 's/[^ \t]*-DMLIAP_ACE[^ \t]* //g' ../Makefile.package
+  fi
+  rm -f ../mliap_descriptor_ace.cpp ../mliap_descriptor_ace.h
 
 elif (test $1 = 2) then
   if (type cythonize > /dev/null 2>&1 && test -e ../python_impl.cpp) then

From 000c8f510d0f2ac718a6b6acd3a7ad7f9e170d62 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 22 Mar 2024 23:38:02 -0400
Subject: [PATCH 065/149] apply clang-format

---
 src/ML-IAP/mliap_data.h             |   4 +-
 src/ML-IAP/mliap_descriptor_ace.cpp | 251 +++++++++++++---------------
 src/ML-IAP/mliap_descriptor_ace.h   |   6 +-
 3 files changed, 119 insertions(+), 142 deletions(-)

diff --git a/src/ML-IAP/mliap_data.h b/src/ML-IAP/mliap_data.h
index bfc3928e6f..3c27040bb8 100644
--- a/src/ML-IAP/mliap_data.h
+++ b/src/ML-IAP/mliap_data.h
@@ -58,8 +58,8 @@ class MLIAPData : protected Pointers {
   // data structures for mliap neighbor list
   // only neighbors strictly inside descriptor cutoff
 
-  int ntotal;                    // total number of owned and ghost atoms on this proc
-  int nlistatoms;                // current number of atoms in local atom lists
+  int ntotal;        // total number of owned and ghost atoms on this proc
+  int nlistatoms;    // current number of atoms in local atom lists
   int nlocal;
   int nlistatoms_max;            // allocated size of descriptor array
   int natomneigh;                // current number of atoms and ghosts in atom neighbor arrays
diff --git a/src/ML-IAP/mliap_descriptor_ace.cpp b/src/ML-IAP/mliap_descriptor_ace.cpp
index c082ca51e1..aa30ac3f81 100644
--- a/src/ML-IAP/mliap_descriptor_ace.cpp
+++ b/src/ML-IAP/mliap_descriptor_ace.cpp
@@ -18,9 +18,9 @@
 
 #include "mliap_descriptor_ace.h"
 
-#include "ace-evaluator/ace_evaluator.h"
-#include "ace-evaluator/ace_c_basis.h"
 #include "ace-evaluator/ace_abstract_basis.h"
+#include "ace-evaluator/ace_c_basis.h"
+#include "ace-evaluator/ace_evaluator.h"
 #include "ace-evaluator/ace_types.h"
 
 #include "atom.h"
@@ -34,7 +34,6 @@
 
 #include <cmath>
 #include <cstring>
-#include <typeinfo>
 
 namespace LAMMPS_NS {
 struct ACE_ML_impl {
@@ -47,33 +46,36 @@ struct ACE_ML_impl {
   ACECTildeBasisSet *basis_set;
   ACECTildeEvaluator *ace;
 };
-}
-
+}    // namespace LAMMPS_NS
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Pointers(_lmp),  MLIAPDescriptor(_lmp)
+MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) :
+    Pointers(_lmp), MLIAPDescriptor(_lmp)
 {
 
   acemlimpl = new ACE_ML_impl;
   allocated_elements = 0;
   //read in file with CG coefficients or c_tilde coefficients
   ctilde_file = yacefilename;
-  delete acemlimpl -> basis_set;
-  acemlimpl -> basis_set = new ACECTildeBasisSet(ctilde_file);
-  nelements = acemlimpl -> basis_set->nelements;
+  delete acemlimpl->basis_set;
+  acemlimpl->basis_set = new ACECTildeBasisSet(ctilde_file);
+  nelements = acemlimpl->basis_set->nelements;
   int tot_num = 0;
-  for (int mu = 0; mu <  nelements; mu++) {
-    if ( max_num < acemlimpl -> basis_set->total_basis_size_rank1[mu] + acemlimpl ->basis_set->total_basis_size[mu]) {
-      max_num = acemlimpl -> basis_set->total_basis_size_rank1[mu] + acemlimpl ->basis_set->total_basis_size[mu];
+  for (int mu = 0; mu < nelements; mu++) {
+    if (max_num < acemlimpl->basis_set->total_basis_size_rank1[mu] +
+            acemlimpl->basis_set->total_basis_size[mu]) {
+      max_num = acemlimpl->basis_set->total_basis_size_rank1[mu] +
+          acemlimpl->basis_set->total_basis_size[mu];
     }
-    tot_num += acemlimpl -> basis_set->total_basis_size_rank1[mu] + acemlimpl ->basis_set->total_basis_size[mu];
+    tot_num += acemlimpl->basis_set->total_basis_size_rank1[mu] +
+        acemlimpl->basis_set->total_basis_size[mu];
   }
 
   ndescriptors = max_num;
-  nelements = acemlimpl -> basis_set ->nelements;
+  nelements = acemlimpl->basis_set->nelements;
 
   memory->destroy(cutsq);
 
@@ -82,44 +84,40 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Point
     delete[] elements;
     allocated_elements = 0;
   } else if (not allocated_elements) {
-    elements = new char * [nelements];
-    for (int iielem = 0; iielem < nelements; iielem ++){
+    elements = new char *[nelements];
+    for (int iielem = 0; iielem < nelements; iielem++) {
       elements[iielem] = utils::strdup(acemlimpl->basis_set->elements_name[iielem]);
     }
     allocated_elements = 1;
   }
 
-  memory->create(cutsq,nelements+1,nelements+1,"mliap/descriptor/ace:cutsq");
+  memory->create(cutsq, nelements + 1, nelements + 1, "mliap/descriptor/ace:cutsq");
   float icmax = 0.0;
   float icuti, icutj;
-  for (int mui = 0; mui < acemlimpl -> basis_set ->nelements; mui++) {
-    icuti = acemlimpl -> basis_set->radial_functions->cut(mui, mui);
+  for (int mui = 0; mui < acemlimpl->basis_set->nelements; mui++) {
+    icuti = acemlimpl->basis_set->radial_functions->cut(mui, mui);
     if (icuti > icmax) icmax = icuti;
-    for (int muj = mui+1; muj < acemlimpl -> basis_set ->nelements; muj++) {
-      icutj = acemlimpl -> basis_set->radial_functions->cut(mui, muj);
+    for (int muj = mui + 1; muj < acemlimpl->basis_set->nelements; muj++) {
+      icutj = acemlimpl->basis_set->radial_functions->cut(mui, muj);
       if (icutj > icmax) icmax = icutj;
     }
   }
   float cutmax = 0.0;
-  float cuti,cutj;
+  float cuti, cutj;
   float cutfac = 1.0;
-  for (int mui = 0; mui < acemlimpl -> basis_set ->nelements; mui++) {
-    cuti = acemlimpl -> basis_set->radial_functions->cut(mui, mui);
+  for (int mui = 0; mui < acemlimpl->basis_set->nelements; mui++) {
+    cuti = acemlimpl->basis_set->radial_functions->cut(mui, mui);
     if (cuti > cutmax) cutmax = cuti;
 
-    cutsq[mui][mui] = ((2*cuti*cutfac)*(2*cuti*cutfac));
+    cutsq[mui][mui] = ((2 * cuti * cutfac) * (2 * cuti * cutfac));
     for (int muj = mui + 1; muj < nelements; muj++) {
-      cutj = acemlimpl -> basis_set->radial_functions->cut(mui, muj);
-      cutsq[mui][muj] = cutsq[muj][mui] = ((2*cuti *cutfac)*(2*cutj*cutfac));
+      cutj = acemlimpl->basis_set->radial_functions->cut(mui, muj);
+      cutsq[mui][muj] = cutsq[muj][mui] = ((2 * cuti * cutfac) * (2 * cutj * cutfac));
     }
   }
-
 }
 
-
-void MLIAPDescriptorACE::allocate()
-{
-}
+void MLIAPDescriptorACE::allocate() {}
 
 /* ---------------------------------------------------------------------- */
 
@@ -136,14 +134,12 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data)
 {
   int max_jnum = -1;
   int nei = 0;
-  int jtmp =0;
+  int jtmp = 0;
   for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) {
     int itmp = data->iatoms[iitmp];
     jtmp = data->numneighs[iitmp];
     nei = nei + jtmp;
-    if (jtmp > max_jnum){
-      max_jnum = jtmp;
-    }
+    if (jtmp > max_jnum) { max_jnum = jtmp; }
   }
 
   for (int ii = 0; ii < data->nlistatoms; ii++) {
@@ -151,29 +147,26 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data)
     const int ielemx = data->ielems[ii];
     const int jnum = data->numneighs[ii];
 
-    delete acemlimpl -> ace;
-    acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set);
-    acemlimpl -> ace->compute_projections = 1;
-    acemlimpl -> ace->compute_b_grad = 1;
+    delete acemlimpl->ace;
+    acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set);
+    acemlimpl->ace->compute_projections = 1;
+    acemlimpl->ace->compute_b_grad = 1;
 
-    acemlimpl -> ace->element_type_mapping.init(nelements+1);
+    acemlimpl->ace->element_type_mapping.init(nelements + 1);
     for (int ik = 1; ik <= nelements; ik++) {
-      for(int mu = 0; mu < nelements; mu++){
+      for (int mu = 0; mu < nelements; mu++) {
         if (mu != -1) {
-          if (mu == ik - 1) {
-            acemlimpl -> ace->element_type_mapping(ik) = mu;
-          }
+          if (mu == ik - 1) { acemlimpl->ace->element_type_mapping(ik) = mu; }
         }
       }
     }
 
-
-    acemlimpl -> ace->resize_neighbours_cache(jnum);
-    acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->lmp_firstneigh[ii]);
-    for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++){
-      data->descriptors[ii][icoeff] = acemlimpl -> ace -> projections(icoeff);
+    acemlimpl->ace->resize_neighbours_cache(jnum);
+    acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii],
+                                 data->lmp_firstneigh[ii]);
+    for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) {
+      data->descriptors[ii][icoeff] = acemlimpl->ace->projections(icoeff);
     }
-
   }
 }
 
@@ -189,39 +182,35 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
 
   int max_jnum = -1;
   int nei = 0;
-  int jtmp =0;
+  int jtmp = 0;
   for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) {
     int itmp = data->iatoms[iitmp];
     jtmp = data->numneighs[iitmp];
     nei = nei + jtmp;
-    if (jtmp > max_jnum){
-      max_jnum = jtmp;
-    }
+    if (jtmp > max_jnum) { max_jnum = jtmp; }
   }
 
   // BEGIN force loop
   for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int i = data->iatoms[ii];
     const int ielem = data->ielems[ii];
-    delete acemlimpl -> ace;
-    acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set);
-    acemlimpl -> ace->compute_projections = 1;
-    acemlimpl -> ace->compute_b_grad = 1;
-    acemlimpl -> ace->element_type_mapping.init(nelements+1);
+    delete acemlimpl->ace;
+    acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set);
+    acemlimpl->ace->compute_projections = 1;
+    acemlimpl->ace->compute_b_grad = 1;
+    acemlimpl->ace->element_type_mapping.init(nelements + 1);
     for (int ik = 1; ik <= nelements; ik++) {
-      for(int mu = 0; mu < acemlimpl -> basis_set ->nelements; mu++){
+      for (int mu = 0; mu < acemlimpl->basis_set->nelements; mu++) {
         if (mu != -1) {
-          if (mu == ik - 1) {
-            acemlimpl -> ace->element_type_mapping(ik) = mu;
-          }
+          if (mu == ik - 1) { acemlimpl->ace->element_type_mapping(ik) = mu; }
         }
       }
     }
 
-
     const int jnum = data->numneighs[ii];
-    acemlimpl -> ace->resize_neighbours_cache(jnum);
-    acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->lmp_firstneigh[ii]);
+    acemlimpl->ace->resize_neighbours_cache(jnum);
+    acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii],
+                                 data->lmp_firstneigh[ii]);
     int ij0 = ij;
     int ninside = 0;
     for (int jj = 0; jj < jnum; jj++) {
@@ -230,7 +219,7 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
     }
 
     ij = ij0;
-    const int* const jlist = data->lmp_firstneigh[ii];
+    const int *const jlist = data->lmp_firstneigh[ii];
     double **x = atom->x;
     const double xtmp = x[i][0];
     const double ytmp = x[i][1];
@@ -238,17 +227,18 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
 
     for (int jj = 0; jj < jnum; jj++) {
       const int j = jlist[jj];
-      for (int idim = 0; idim < 3; idim++){
-        fij[idim] = 0.0;
-      }
+      for (int idim = 0; idim < 3; idim++) { fij[idim] = 0.0; }
       for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) {
-        DOUBLE_TYPE fx_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,0)*data->betas[ii][iicoeff];
-        DOUBLE_TYPE fy_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,1)*data->betas[ii][iicoeff];
-        DOUBLE_TYPE fz_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,2)*data->betas[ii][iicoeff];
+        DOUBLE_TYPE fx_dB =
+            acemlimpl->ace->neighbours_dB(iicoeff, jj, 0) * data->betas[ii][iicoeff];
+        DOUBLE_TYPE fy_dB =
+            acemlimpl->ace->neighbours_dB(iicoeff, jj, 1) * data->betas[ii][iicoeff];
+        DOUBLE_TYPE fz_dB =
+            acemlimpl->ace->neighbours_dB(iicoeff, jj, 2) * data->betas[ii][iicoeff];
         // add force contribution from each descriptor
-        fij[0]+=fx_dB;
-        fij[1]+=fy_dB;
-        fij[2]+=fz_dB;
+        fij[0] += fx_dB;
+        fij[1] += fy_dB;
+        fij[2] += fz_dB;
         f[i][0] += fx_dB;
         f[i][1] += fy_dB;
         f[i][2] += fz_dB;
@@ -259,7 +249,7 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
       const double delx = x[j][0] - xtmp;
       const double dely = x[j][1] - ytmp;
       const double delz = x[j][2] - ztmp;
-      double rij_tmp[3] = {delx,dely,delz};
+      double rij_tmp[3] = {delx, dely, delz};
       if (data->vflag) data->pairmliap->v_tally(i, j, fij, rij_tmp);
       ij++;
     }
@@ -276,58 +266,52 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data)
 
   int max_jnum = -1;
   int nei = 0;
-  int jtmp =0;
+  int jtmp = 0;
   for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) {
     int itmp = data->iatoms[iitmp];
     jtmp = data->numneighs[iitmp];
     nei = nei + jtmp;
-    if (jtmp > max_jnum){
-      max_jnum = jtmp;
-    }
+    if (jtmp > max_jnum) { max_jnum = jtmp; }
   }
 
   for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int i = data->iatoms[ii];
     const int ielem = data->ielems[ii];
-    delete acemlimpl -> ace;
-    acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set);
-    acemlimpl -> ace->compute_projections = 1;
-    acemlimpl -> ace->compute_b_grad = 1;
+    delete acemlimpl->ace;
+    acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set);
+    acemlimpl->ace->compute_projections = 1;
+    acemlimpl->ace->compute_b_grad = 1;
 
-    acemlimpl -> ace->element_type_mapping.init(nelements+1);
+    acemlimpl->ace->element_type_mapping.init(nelements + 1);
     for (int ik = 1; ik <= nelements; ik++) {
-      for(int mu = 0; mu < acemlimpl -> basis_set ->nelements; mu++){
+      for (int mu = 0; mu < acemlimpl->basis_set->nelements; mu++) {
         if (mu != -1) {
-          if (mu == ik - 1) {
-            acemlimpl -> ace->element_type_mapping(ik) = mu;
-          }
+          if (mu == ik - 1) { acemlimpl->ace->element_type_mapping(ik) = mu; }
         }
       }
     }
 
-
-
     const int jnum = data->numneighs[ii];
-    const int* const jlist = data->lmp_firstneigh[ii];
-    acemlimpl -> ace->resize_neighbours_cache(jnum);
-    acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->lmp_firstneigh[ii]);
+    const int *const jlist = data->lmp_firstneigh[ii];
+    acemlimpl->ace->resize_neighbours_cache(jnum);
+    acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii],
+                                 data->lmp_firstneigh[ii]);
     for (int jj = 0; jj < jnum; jj++) {
       const int j = jlist[jj];
-        for (int inz = 0; inz < data->gamma_nnz; inz++) {
-          const int l = data->gamma_row_index[ii][inz];
-          const int k = data->gamma_col_index[ii][inz];
-          DOUBLE_TYPE fx_dB = acemlimpl -> ace -> neighbours_dB(k,jj,0);
-          DOUBLE_TYPE fy_dB = acemlimpl -> ace -> neighbours_dB(k,jj,1);
-          DOUBLE_TYPE fz_dB = acemlimpl -> ace -> neighbours_dB(k,jj,2);
-          data->gradforce[i][l] += data->gamma[ii][inz] * fx_dB;
-          data->gradforce[i][l + data->yoffset] += data->gamma[ii][inz] * fy_dB;
-          data->gradforce[i][l + data->zoffset] += data->gamma[ii][inz] * fz_dB;
-          data->gradforce[j][l] -= data->gamma[ii][inz] * fx_dB;
-          data->gradforce[j][l + data->yoffset] -= data->gamma[ii][inz] * fy_dB;
-          data->gradforce[j][l + data->zoffset] -= data->gamma[ii][inz] * fz_dB;
-
-        }
-      ij ++;
+      for (int inz = 0; inz < data->gamma_nnz; inz++) {
+        const int l = data->gamma_row_index[ii][inz];
+        const int k = data->gamma_col_index[ii][inz];
+        DOUBLE_TYPE fx_dB = acemlimpl->ace->neighbours_dB(k, jj, 0);
+        DOUBLE_TYPE fy_dB = acemlimpl->ace->neighbours_dB(k, jj, 1);
+        DOUBLE_TYPE fz_dB = acemlimpl->ace->neighbours_dB(k, jj, 2);
+        data->gradforce[i][l] += data->gamma[ii][inz] * fx_dB;
+        data->gradforce[i][l + data->yoffset] += data->gamma[ii][inz] * fy_dB;
+        data->gradforce[i][l + data->zoffset] += data->gamma[ii][inz] * fz_dB;
+        data->gradforce[j][l] -= data->gamma[ii][inz] * fx_dB;
+        data->gradforce[j][l + data->yoffset] -= data->gamma[ii][inz] * fy_dB;
+        data->gradforce[j][l + data->zoffset] -= data->gamma[ii][inz] * fz_dB;
+      }
+      ij++;
     }
   }
 }
@@ -341,38 +325,35 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
   int ij = 0;
   int max_jnum = -1;
   int nei = 0;
-  int jtmp =0;
+  int jtmp = 0;
   for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) {
     int itmp = data->iatoms[iitmp];
     jtmp = data->numneighs[iitmp];
     nei = nei + jtmp;
-    if (jtmp > max_jnum){
-      max_jnum = jtmp;
-    }
+    if (jtmp > max_jnum) { max_jnum = jtmp; }
   }
   for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int i = data->iatoms[ii];
     const int ielem = data->ielems[ii];
-    delete acemlimpl -> ace;
-    acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set);
-    acemlimpl -> ace->compute_projections = 1;
-    acemlimpl -> ace->compute_b_grad = 1;
+    delete acemlimpl->ace;
+    acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set);
+    acemlimpl->ace->compute_projections = 1;
+    acemlimpl->ace->compute_b_grad = 1;
 
-    acemlimpl -> ace->element_type_mapping.init(nelements+1);
+    acemlimpl->ace->element_type_mapping.init(nelements + 1);
     for (int ik = 1; ik <= nelements; ik++) {
-      for(int mu = 0; mu < acemlimpl -> basis_set ->nelements; mu++){
+      for (int mu = 0; mu < acemlimpl->basis_set->nelements; mu++) {
         if (mu != -1) {
-          if (mu == ik - 1) {
-            acemlimpl -> ace->element_type_mapping(ik) = mu;
-          }
+          if (mu == ik - 1) { acemlimpl->ace->element_type_mapping(ik) = mu; }
         }
       }
     }
 
-    const int* const jlist = data->lmp_firstneigh[ii];
+    const int *const jlist = data->lmp_firstneigh[ii];
     const int jnum = data->numneighs[ii];
-    acemlimpl -> ace->resize_neighbours_cache(jnum);
-    acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->lmp_firstneigh[ii]);
+    acemlimpl->ace->resize_neighbours_cache(jnum);
+    acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii],
+                                 data->lmp_firstneigh[ii]);
     int ij0 = ij;
     int ninside = 0;
     for (int jj = 0; jj < jnum; jj++) {
@@ -386,29 +367,25 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
 
       const int j = jlist[jj];
       int yoffset = ndescriptors;
-      int zoffset = ndescriptors*2;
+      int zoffset = ndescriptors * 2;
       for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) {
-        DOUBLE_TYPE fx_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,0);
-        DOUBLE_TYPE fy_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,1);
-        DOUBLE_TYPE fz_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,2);
-      // Accumulate dB_k^i/dRi, dB_k^i/dRj
+        DOUBLE_TYPE fx_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 0);
+        DOUBLE_TYPE fy_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 1);
+        DOUBLE_TYPE fz_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 2);
+        // Accumulate dB_k^i/dRi, dB_k^i/dRj
         data->graddesc[ij][iicoeff][0] = fx_dB;
         data->graddesc[ij][iicoeff][1] = fy_dB;
         data->graddesc[ij][iicoeff][2] = fz_dB;
-
       }
       ij++;
     }
   }
 }
 
-void MLIAPDescriptorACE::init()
-{
-}
+void MLIAPDescriptorACE::init() {}
 
 /* ---------------------------------------------------------------------- */
 
-
 /* ----------------------------------------------------------------------
    memory usage
 ------------------------------------------------------------------------- */
diff --git a/src/ML-IAP/mliap_descriptor_ace.h b/src/ML-IAP/mliap_descriptor_ace.h
index db6e7ce7b8..116a154acb 100644
--- a/src/ML-IAP/mliap_descriptor_ace.h
+++ b/src/ML-IAP/mliap_descriptor_ace.h
@@ -30,9 +30,9 @@ class MLIAPDescriptorACE : public MLIAPDescriptor {
   double memory_usage() override;
 
   double rcutfac;
-  int allocated=0;
-  int max_num=0;
-  char* ctilde_file;
+  int allocated = 0;
+  int max_num = 0;
+  char *ctilde_file;
 
  protected:
   virtual void allocate();

From 3be5008aa8189114c3532eec846ee45069e79eda Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 22 Mar 2024 23:54:18 -0400
Subject: [PATCH 066/149] must skip KOKKOS tests for any ML-IAP inputs using
 snap descriptors

---
 unittest/force-styles/tests/manybody-pair-mliap_nn.yaml         | 2 +-
 unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml  | 2 +-
 .../force-styles/tests/manybody-pair-mliap_snap_linear.yaml     | 2 +-
 .../force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml  | 2 +-
 4 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml b/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml
index eee142f767..7cac73f652 100644
--- a/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml
+++ b/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml
@@ -3,7 +3,7 @@ lammps_version: 17 Feb 2022
 tags: slow
 date_generated: Fri Mar 18 22:17:47 2022
 epsilon: 5e-13
-skip_tests:
+skip_tests: kokkos
 prerequisites: ! |
   pair mliap
   pair zbl
diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml
index b1a93046db..330e9d94f8 100644
--- a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml
+++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml
@@ -3,7 +3,7 @@ lammps_version: 17 Feb 2022
 tags: slow
 date_generated: Fri Mar 18 22:17:47 2022
 epsilon: 5e-13
-skip_tests:
+skip_tests: kokkos
 prerequisites: ! |
   pair mliap
   pair zbl
diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml
index c62c58295d..1d5a9f552b 100644
--- a/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml
+++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml
@@ -3,7 +3,7 @@ lammps_version: 17 Feb 2022
 tags: slow
 date_generated: Fri Mar 18 22:17:47 2022
 epsilon: 5e-13
-skip_tests:
+skip_tests: kokkos
 prerequisites: ! |
   pair mliap
   pair zbl
diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml
index aeec87baeb..ba3ba0373d 100644
--- a/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml
+++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml
@@ -3,7 +3,7 @@ lammps_version: 17 Feb 2022
 tags: slow
 date_generated: Fri Mar 18 22:17:48 2022
 epsilon: 5e-13
-skip_tests:
+skip_tests: kokkos
 prerequisites: ! |
   pair mliap
   pair zbl

From 857298b639eef892a52273f5771c167d42fc6f44 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 23 Mar 2024 03:38:38 -0400
Subject: [PATCH 067/149] fix typo

---
 unittest/force-styles/tests/manybody-pair-mliap_nn.yaml         | 2 +-
 unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml  | 2 +-
 .../force-styles/tests/manybody-pair-mliap_snap_linear.yaml     | 2 +-
 .../force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml  | 2 +-
 4 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml b/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml
index 7cac73f652..1874a71681 100644
--- a/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml
+++ b/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml
@@ -3,7 +3,7 @@ lammps_version: 17 Feb 2022
 tags: slow
 date_generated: Fri Mar 18 22:17:47 2022
 epsilon: 5e-13
-skip_tests: kokkos
+skip_tests: kokkos_omp
 prerequisites: ! |
   pair mliap
   pair zbl
diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml
index 330e9d94f8..b213fc8221 100644
--- a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml
+++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml
@@ -3,7 +3,7 @@ lammps_version: 17 Feb 2022
 tags: slow
 date_generated: Fri Mar 18 22:17:47 2022
 epsilon: 5e-13
-skip_tests: kokkos
+skip_tests: kokkos_omp
 prerequisites: ! |
   pair mliap
   pair zbl
diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml
index 1d5a9f552b..1b4931b24a 100644
--- a/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml
+++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml
@@ -3,7 +3,7 @@ lammps_version: 17 Feb 2022
 tags: slow
 date_generated: Fri Mar 18 22:17:47 2022
 epsilon: 5e-13
-skip_tests: kokkos
+skip_tests: kokkos_omp
 prerequisites: ! |
   pair mliap
   pair zbl
diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml
index ba3ba0373d..b2fc5b6fd7 100644
--- a/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml
+++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml
@@ -3,7 +3,7 @@ lammps_version: 17 Feb 2022
 tags: slow
 date_generated: Fri Mar 18 22:17:48 2022
 epsilon: 5e-13
-skip_tests: kokkos
+skip_tests: kokkos_omp
 prerequisites: ! |
   pair mliap
   pair zbl

From 0893a2d0a0f61fd5dcce6fa0e0a67a5d6010fd59 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Thu, 28 Mar 2024 15:43:01 +0100
Subject: [PATCH 068/149] Add files via upload

---
 doc/src/angle_cosine_squared_restricted.rst | 71 +++++++++++++++++++++
 1 file changed, 71 insertions(+)
 create mode 100644 doc/src/angle_cosine_squared_restricted.rst

diff --git a/doc/src/angle_cosine_squared_restricted.rst b/doc/src/angle_cosine_squared_restricted.rst
new file mode 100644
index 0000000000..ea2d403f08
--- /dev/null
+++ b/doc/src/angle_cosine_squared_restricted.rst
@@ -0,0 +1,71 @@
+.. index:: angle_style cosine/squared/restricted
+
+angle_style cosine/squared/restricted command
+==================================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   angle_style cosine/squared/restricted
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   angle_style cosine/squared/restricted
+   angle_coeff 2*4 75.0 100.0
+
+Description
+"""""""""""
+
+The *cosine/squared/restricted* angle style uses the potential
+
+.. math::
+
+   E = K [\cos(\theta) - \cos(\theta_0)]^2 / \sin^2(\theta)
+
+, which is commonly used in the MARTINI force field,
+where :math:`\theta_0` is the equilibrium value of the angle, and :math:`K`
+is a prefactor.  Note that the usual 1/2 factor is included in :math:`K`.
+
+See :ref:`(Bulacu) <restricted-Bulacu>` for a description of the restricted angle for the MARTINI force field.
+
+The following coefficients must be defined for each angle type via the
+:doc:`angle_coeff <angle_coeff>` command as in the example above, or in
+the data file or restart files read by the :doc:`read_data <read_data>`
+or :doc:`read_restart <read_restart>` commands:
+
+* :math:`K` (energy)
+* :math:`\theta_0` (degrees)
+
+:math:`\theta_0` is specified in degrees, but LAMMPS converts it to radians
+internally.
+
+----------
+
+Restrictions
+""""""""""""
+
+This angle style can only be used if LAMMPS was built with the
+EXTRA-MOLECULE package.  See the :doc:`Build package <Build_package>` doc page
+for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`angle_coeff <angle_coeff>`
+
+Default
+"""""""
+
+none
+
+----------
+
+.. _restricted-Bulacu:
+
+**(Bulacu)** Bulacu, Goga, Zhao, Rossi, Monticelli, Periole, Tieleman, Marrink, J Chem Theory Comput, 9, 3282-3292
+(2013).

From 720705b7d2d7fa592f3ad2b0526647b291882de0 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Thu, 28 Mar 2024 15:44:15 +0100
Subject: [PATCH 069/149] Add files via upload

---
 .../angle_cosine_squared_restricted.cpp       | 298 ++++++++++++++++++
 .../angle_cosine_squared_restricted.h         |  49 +++
 2 files changed, 347 insertions(+)
 create mode 100644 src/EXTRA-MOLECULE/angle_cosine_squared_restricted.cpp
 create mode 100644 src/EXTRA-MOLECULE/angle_cosine_squared_restricted.h

diff --git a/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.cpp b/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.cpp
new file mode 100644
index 0000000000..f3844ec3a0
--- /dev/null
+++ b/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.cpp
@@ -0,0 +1,298 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "angle_cosine_squared_restricted.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;
+
+/* ---------------------------------------------------------------------- */
+
+AngleCosineSquaredRestricted::AngleCosineSquaredRestricted(LAMMPS *_lmp) : Angle(_lmp)
+{
+  k = nullptr;
+  theta0 = nullptr;
+  born_matrix_enable = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+AngleCosineSquaredRestricted::~AngleCosineSquaredRestricted()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(k);
+    memory->destroy(theta0);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleCosineSquaredRestricted::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 dcostheta, tk;
+  double rsq1, rsq2, r1, r2, c, 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;
+
+    // force & energy
+
+    double sq_sin = 1.0 - c * c;
+    double c0 = cos(theta0[type]);
+
+    tk = k[type] * (c - c0) * (1.0 - c * c0) / (sq_sin * sq_sin);
+
+    if (eflag) eangle = k[type] * (c - c0) * (c - c0) / sq_sin;
+
+    a = 2.0 * tk;
+    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 AngleCosineSquaredRestricted::allocate()
+{
+  allocated = 1;
+  const int np1 = atom->nangletypes + 1;
+
+  memory->create(k, np1, "angle:k");
+  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 AngleCosineSquaredRestricted::coeff(int narg, char **arg)
+{
+  if (narg != 3) 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 k_one = utils::numeric(FLERR, arg[1], false, lmp);
+  double theta0_one = utils::numeric(FLERR, arg[2], false, lmp);
+
+  // convert theta0 from degrees to radians
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    k[i] = k_one;
+    theta0[i] = DEG2RAD * theta0_one;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR, "Incorrect args for angle coefficients");
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleCosineSquaredRestricted::equilibrium_angle(int i)
+{
+  return theta0[i];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void AngleCosineSquaredRestricted::write_restart(FILE *fp)
+{
+  fwrite(&k[1], sizeof(double), atom->nangletypes, fp);
+  fwrite(&theta0[1], sizeof(double), atom->nangletypes, fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void AngleCosineSquaredRestricted::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    utils::sfread(FLERR, &k[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
+    utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
+  }
+  MPI_Bcast(&k[1], atom->nangletypes, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&theta0[1], atom->nangletypes, MPI_DOUBLE, 0, world);
+
+  for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleCosineSquaredRestricted::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp, "%d %g %g\n", i, k[i], RAD2DEG * theta0[i]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleCosineSquaredRestricted::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 sq_sin = 1.0 - c * c;
+  double dcostheta = c - cos(theta0[type]);
+  double tk = k[type] * dcostheta / sq_sin;
+  return tk * dcostheta;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleCosineSquaredRestricted::born_matrix(int type, int i1, int i2, int i3, double &du, double &du2)
+{
+  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 c0 = cos(theta0[type]);
+  double sq_sin = 1.0 - c * c;
+
+  du = 2 * k[type] * (c - c0) * (1.0 - c * c0) / (sq_sin * sq_sin);
+
+  double numerator = 2.0 * c0 * c * c * c - 3.0 * (c0 * c0 + 1) * c * c  + 6 * c0 * c - c0 * c0 - 1 ;
+  double denominator = sq_sin * sq_sin * sq_sin;
+
+  du2 = 2 * k[type] * numerator / denominator;
+}
diff --git a/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.h b/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.h
new file mode 100644
index 0000000000..674252b7d0
--- /dev/null
+++ b/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.h
@@ -0,0 +1,49 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+// clang-format off
+AngleStyle(cosine/squared/restricted,AngleCosineSquaredRestricted);
+// clang-format on
+#else
+
+#ifndef LMP_ANGLE_COSINE_SQUARED_RESTRICTED_H
+#define LMP_ANGLE_COSINE_SQUARED_RESTRICTED_H
+
+#include "angle.h"
+
+namespace LAMMPS_NS {
+
+class AngleCosineSquaredRestricted : public Angle {
+ public:
+  AngleCosineSquaredRestricted(class LAMMPS *);
+  ~AngleCosineSquaredRestricted() 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;
+  void born_matrix(int type, int i1, int i2, int i3, double &du, double &du2) override;
+
+ protected:
+  double *k, *theta0;
+
+  void allocate();
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif

From 2a8a7f6365c582dc0ab91e21431513b37107f95b Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Thu, 28 Mar 2024 15:47:37 +0100
Subject: [PATCH 070/149] Update angle_style.rst

Include link to rst file of the restricted angle potential
---
 doc/src/angle_style.rst | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/doc/src/angle_style.rst b/doc/src/angle_style.rst
index 1f1ae72647..eeb174e772 100644
--- a/doc/src/angle_style.rst
+++ b/doc/src/angle_style.rst
@@ -10,7 +10,7 @@ Syntax
 
    angle_style style
 
-* 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 *lepton* or *mm3* or *quartic* or *spica* or *table*
+* 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 *cosine/squared/restricted* or *cross* or *dipole* or *fourier* or *fourier/simple* or *gaussian* or *harmonic* or *lepton* or *mm3* or *quartic* or *spica* or *table*
 
 Examples
 """"""""
@@ -84,6 +84,7 @@ of (g,i,k,o,t) to indicate which accelerated styles exist.
 * :doc:`cosine/shift <angle_cosine_shift>` - angle cosine with a shift
 * :doc:`cosine/shift/exp <angle_cosine_shift_exp>` - cosine with shift and exponential term in spring constant
 * :doc:`cosine/squared <angle_cosine_squared>` - angle with cosine squared term
+* :doc:`cosine/squared/restricted <angle_cosine_squared_restricted>` - angle with restricted cosine squared term
 * :doc:`cross <angle_cross>` - cross term coupling angle and bond lengths
 * :doc:`dipole <angle_dipole>` - angle that controls orientation of a point dipole
 * :doc:`fourier <angle_fourier>` - angle with multiple cosine terms

From 42af73655c81e6afc1528391c090476977021ed8 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 29 Mar 2024 11:05:29 +0100
Subject: [PATCH 071/149] Add files via upload

---
 .../dihedral_cosine_squared_restricted.cpp    | 398 ++++++++++++++++++
 .../dihedral_cosine_squared_restricted.h      |  47 +++
 2 files changed, 445 insertions(+)
 create mode 100644 src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.cpp
 create mode 100644 src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.h

diff --git a/src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.cpp b/src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.cpp
new file mode 100644
index 0000000000..45192cf730
--- /dev/null
+++ b/src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.cpp
@@ -0,0 +1,398 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "dihedral_cosine_squared_restricted.h"
+
+#include "atom.h"
+#include "comm.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 TOLERANCE = 0.05;
+static constexpr double SMALL = 0.001;
+
+/* ---------------------------------------------------------------------- */
+
+DihedralCosineSquaredRestricted::DihedralCosineSquaredRestricted(LAMMPS *_lmp) : Dihedral(_lmp)
+{
+  k = nullptr;
+  phi0 = nullptr;
+  writedata = 1;
+  born_matrix_enable = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+DihedralCosineSquaredRestricted::~DihedralCosineSquaredRestricted()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(k);
+    memory->destroy(phi0);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralCosineSquaredRestricted::compute(int eflag, int vflag)
+{
+  int i1, i2, i3, i4, n, type;
+  double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z, vb2xm, vb2ym, vb2zm;
+  double edihedral, f1[3], f2[3], f3[3], f4[3];
+  double sb1, sb2, sb3, rb1, rb3, c0, b1mag2, b1mag, b2mag2;
+  double b2mag, b3mag2, b3mag, ctmp, r12c1, c1mag, r12c2;
+  double c2mag, sc1, sc2, s1, s12, c, p, pd, a, a11, a22;
+  double a33, a12, a13, a23, sx2, sy2, sz2;
+  double s2, sin2;
+
+  edihedral = 0.0;
+  ev_init(eflag, vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **dihedrallist = neighbor->dihedrallist;
+  int ndihedrallist = neighbor->ndihedrallist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  for (n = 0; n < ndihedrallist; n++) {
+    i1 = dihedrallist[n][0];
+    i2 = dihedrallist[n][1];
+    i3 = dihedrallist[n][2];
+    i4 = dihedrallist[n][3];
+    type = dihedrallist[n][4];
+
+    // 1st bond
+
+    vb1x = x[i1][0] - x[i2][0];
+    vb1y = x[i1][1] - x[i2][1];
+    vb1z = x[i1][2] - x[i2][2];
+
+    // 2nd bond
+
+    vb2x = x[i3][0] - x[i2][0];
+    vb2y = x[i3][1] - x[i2][1];
+    vb2z = x[i3][2] - x[i2][2];
+
+    vb2xm = -vb2x;
+    vb2ym = -vb2y;
+    vb2zm = -vb2z;
+
+    // 3rd bond
+
+    vb3x = x[i4][0] - x[i3][0];
+    vb3y = x[i4][1] - x[i3][1];
+    vb3z = x[i4][2] - x[i3][2];
+
+    // c0 calculation
+
+    sb1 = 1.0 / (vb1x * vb1x + vb1y * vb1y + vb1z * vb1z);
+    sb2 = 1.0 / (vb2x * vb2x + vb2y * vb2y + vb2z * vb2z);
+    sb3 = 1.0 / (vb3x * vb3x + vb3y * vb3y + vb3z * vb3z);
+
+    rb1 = sqrt(sb1);
+    rb3 = sqrt(sb3);
+
+    c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * rb1 * rb3;
+
+    // 1st and 2nd angle
+
+    b1mag2 = vb1x * vb1x + vb1y * vb1y + vb1z * vb1z;
+    b1mag = sqrt(b1mag2);
+    b2mag2 = vb2x * vb2x + vb2y * vb2y + vb2z * vb2z;
+    b2mag = sqrt(b2mag2);
+    b3mag2 = vb3x * vb3x + vb3y * vb3y + vb3z * vb3z;
+    b3mag = sqrt(b3mag2);
+
+    ctmp = vb1x * vb2x + vb1y * vb2y + vb1z * vb2z;
+    r12c1 = 1.0 / (b1mag * b2mag);
+    c1mag = ctmp * r12c1;
+
+    ctmp = vb2xm * vb3x + vb2ym * vb3y + vb2zm * vb3z;
+    r12c2 = 1.0 / (b2mag * b3mag);
+    c2mag = ctmp * r12c2;
+
+    // cos and sin of 2 angles and final c
+
+    sin2 = MAX(1.0 - c1mag * c1mag, 0.0);
+    sc1 = sqrt(sin2);
+    if (sc1 < SMALL) sc1 = SMALL;
+    sc1 = 1.0 / sc1;
+
+    sin2 = MAX(1.0 - c2mag * c2mag, 0.0);
+    sc2 = sqrt(sin2);
+    if (sc2 < SMALL) sc2 = SMALL;
+    sc2 = 1.0 / sc2;
+
+    s1 = sc1 * sc1;
+    s2 = sc2 * sc2;
+    s12 = sc1 * sc2;
+    c = (c0 + c1mag * c2mag) * s12;
+
+    // error check
+
+    if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) problem(FLERR, i1, i2, i3, i4);
+
+    if (c > 1.0) c = 1.0;
+    if (c < -1.0) c = -1.0;
+
+    // force & energy
+    // p = sum (i=1,5) a_i * c**(i-1)
+    // pd = dp/dc
+
+    double p0 = cos(phi0[type]);
+    double sq_sin = 1.0 - c * c;
+
+    pd = 2 * k[type] * (c - p0) * (1.0 - c * p0) / (sq_sin * sq_sin);
+
+    if (eflag) edihedral = k[type] * (c - p0) * (c - p0) / sq_sin;
+
+    a = pd;
+    c = c * a;
+    s12 = s12 * a;
+    a11 = c * sb1 * s1;
+    a22 = -sb2 * (2.0 * c0 * s12 - c * (s1 + s2));
+    a33 = c * sb3 * s2;
+    a12 = -r12c1 * (c1mag * c * s1 + c2mag * s12);
+    a13 = -rb1 * rb3 * s12;
+    a23 = r12c2 * (c2mag * c * s2 + c1mag * s12);
+
+    sx2 = a12 * vb1x + a22 * vb2x + a23 * vb3x;
+    sy2 = a12 * vb1y + a22 * vb2y + a23 * vb3y;
+    sz2 = a12 * vb1z + a22 * vb2z + a23 * vb3z;
+
+    f1[0] = a11 * vb1x + a12 * vb2x + a13 * vb3x;
+    f1[1] = a11 * vb1y + a12 * vb2y + a13 * vb3y;
+    f1[2] = a11 * vb1z + a12 * vb2z + a13 * vb3z;
+
+    f2[0] = -sx2 - f1[0];
+    f2[1] = -sy2 - f1[1];
+    f2[2] = -sz2 - f1[2];
+
+    f4[0] = a13 * vb1x + a23 * vb2x + a33 * vb3x;
+    f4[1] = a13 * vb1y + a23 * vb2y + a33 * vb3y;
+    f4[2] = a13 * vb1z + a23 * vb2z + a33 * vb3z;
+
+    f3[0] = sx2 - f4[0];
+    f3[1] = sy2 - f4[1];
+    f3[2] = sz2 - f4[2];
+
+    // apply force to each of 4 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] += f2[0];
+      f[i2][1] += f2[1];
+      f[i2][2] += f2[2];
+    }
+
+    if (newton_bond || i3 < nlocal) {
+      f[i3][0] += f3[0];
+      f[i3][1] += f3[1];
+      f[i3][2] += f3[2];
+    }
+
+    if (newton_bond || i4 < nlocal) {
+      f[i4][0] += f4[0];
+      f[i4][1] += f4[1];
+      f[i4][2] += f4[2];
+    }
+
+    if (evflag)
+      ev_tally(i1, i2, i3, i4, nlocal, newton_bond, edihedral, f1, f3, f4, vb1x, vb1y, vb1z, vb2x,
+               vb2y, vb2z, vb3x, vb3y, vb3z);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralCosineSquaredRestricted::allocate()
+{
+  allocated = 1;
+  const int np1 = atom->ndihedraltypes + 1;
+
+  memory->create(k, np1, "dihedral:k");
+  memory->create(phi0, np1, "dihedral:phi0");
+
+  memory->create(setflag, np1, "dihedral:setflag");
+  for (int i = 1; i < np1; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one type
+------------------------------------------------------------------------- */
+
+void DihedralCosineSquaredRestricted::coeff(int narg, char **arg)
+{
+  if (narg != 3) error->all(FLERR, "Incorrect args for dihedral coefficients");
+  if (!allocated) allocate();
+
+  int ilo, ihi;
+  utils::bounds(FLERR, arg[0], 1, atom->ndihedraltypes, ilo, ihi, error);
+
+  double k_one = utils::numeric(FLERR, arg[1], false, lmp);
+  double phi0_one = utils::numeric(FLERR, arg[2], false, lmp);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    k[i] = k_one;
+    phi0[i] = DEG2RAD * phi0_one;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR, "Incorrect args for dihedral coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void DihedralCosineSquaredRestricted::write_restart(FILE *fp)
+{
+  fwrite(&k[1], sizeof(double), atom->ndihedraltypes, fp);
+  fwrite(&phi0[1], sizeof(double), atom->ndihedraltypes, fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void DihedralCosineSquaredRestricted::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    utils::sfread(FLERR, &k[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error);
+    utils::sfread(FLERR, &phi0[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error);
+  }
+  MPI_Bcast(&k[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&phi0[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world);
+
+  for (int i = 1; i <= atom->ndihedraltypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void DihedralCosineSquaredRestricted::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ndihedraltypes; i++)
+    fprintf(fp, "%d %g %g\n", i, k[i], RAD2DEG * phi0[i]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralCosineSquaredRestricted::born_matrix(int nd, int i1, int i2, int i3, int i4,
+                             double &du, double &du2)
+{
+  double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z, vb2xm, vb2ym, vb2zm;
+  double sb1, sb3, rb1, rb3, c0, b1mag2, b1mag, b2mag2;
+  double b2mag, b3mag2, b3mag, ctmp, r12c1, c1mag, r12c2;
+  double c2mag, sc1, sc2, s12, c;
+  double sin2;
+
+  double **x = atom->x;
+  int **dihedrallist = neighbor->dihedrallist;
+
+  int type = dihedrallist[nd][4];
+
+  // 1st bond
+  vb1x = x[i1][0] - x[i2][0];
+  vb1y = x[i1][1] - x[i2][1];
+  vb1z = x[i1][2] - x[i2][2];
+
+  // 2nd bond
+  vb2x = x[i3][0] - x[i2][0];
+  vb2y = x[i3][1] - x[i2][1];
+  vb2z = x[i3][2] - x[i2][2];
+
+  vb2xm = -vb2x;
+  vb2ym = -vb2y;
+  vb2zm = -vb2z;
+
+  // 3rd bond
+  vb3x = x[i4][0] - x[i3][0];
+  vb3y = x[i4][1] - x[i3][1];
+  vb3z = x[i4][2] - x[i3][2];
+
+  // c0 calculation
+  sb1 = 1.0 / (vb1x * vb1x + vb1y * vb1y + vb1z * vb1z);
+  sb3 = 1.0 / (vb3x * vb3x + vb3y * vb3y + vb3z * vb3z);
+
+  rb1 = sqrt(sb1);
+  rb3 = sqrt(sb3);
+
+  c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * rb1 * rb3;
+
+  // 1st and 2nd angle
+  b1mag2 = vb1x * vb1x + vb1y * vb1y + vb1z * vb1z;
+  b1mag = sqrt(b1mag2);
+  b2mag2 = vb2x * vb2x + vb2y * vb2y + vb2z * vb2z;
+  b2mag = sqrt(b2mag2);
+  b3mag2 = vb3x * vb3x + vb3y * vb3y + vb3z * vb3z;
+  b3mag = sqrt(b3mag2);
+
+  ctmp = vb1x * vb2x + vb1y * vb2y + vb1z * vb2z;
+  r12c1 = 1.0 / (b1mag * b2mag);
+  c1mag = ctmp * r12c1;
+
+  ctmp = vb2xm * vb3x + vb2ym * vb3y + vb2zm * vb3z;
+  r12c2 = 1.0 / (b2mag * b3mag);
+  c2mag = ctmp * r12c2;
+
+  // cos and sin of 2 angles and final c
+  sin2 = MAX(1.0 - c1mag * c1mag, 0.0);
+  sc1 = sqrt(sin2);
+  if (sc1 < SMALL) sc1 = SMALL;
+  sc1 = 1.0 / sc1;
+
+  sin2 = MAX(1.0 - c2mag * c2mag, 0.0);
+  sc2 = sqrt(sin2);
+  if (sc2 < SMALL) sc2 = SMALL;
+  sc2 = 1.0 / sc2;
+
+  s12 = sc1 * sc2;
+  c = (c0 + c1mag * c2mag) * s12;
+
+  // error check
+  if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) problem(FLERR, i1, i2, i3, i4);
+
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  double p0 = cos(phi0[type]);
+  double sq_sin = 1.0 - c * c;
+
+  du = 2 * k[type] * (c - p0) * (1.0 - c * p0) / (sq_sin * sq_sin);
+
+  double numerator = 2.0 * p0 * c * c * c - 3.0 * (p0 * p0 + 1) * c * c  + 6 * p0 * c - p0 * p0 - 1 ;
+  double denominator = sq_sin * sq_sin * sq_sin;
+
+  du2 = 2 * k[type] * numerator / denominator;
+}
diff --git a/src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.h b/src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.h
new file mode 100644
index 0000000000..b9e2e1d9d8
--- /dev/null
+++ b/src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.h
@@ -0,0 +1,47 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef DIHEDRAL_CLASS
+// clang-format off
+DihedralStyle(cosine/squared/restricted,DihedralCosineSquaredRestricted);
+// clang-format on
+#else
+
+#ifndef LMP_DIHEDRAL_COSINE_SQUARED_RESTRICTED_H
+#define LMP_DIHEDRAL_COSINE_SQUARED_RESTRICTED_H
+
+#include "dihedral.h"
+
+namespace LAMMPS_NS {
+
+class DihedralCosineSquaredRestricted : public Dihedral {
+ public:
+  DihedralCosineSquaredRestricted(class LAMMPS *);
+  ~DihedralCosineSquaredRestricted() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void write_restart(FILE *) override;
+  void read_restart(FILE *) override;
+  void write_data(FILE *) override;
+  void born_matrix(int, int, int, int, int, double &, double &) override;
+
+ protected:
+  double *k, *phi0;
+
+  void allocate();
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif

From a9deb029e3177503f340ab5427d64ffdd7d2bd3f Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 29 Mar 2024 11:15:36 +0100
Subject: [PATCH 072/149] Add files via upload

---
 .../dihedral_cosine_squared_restricted.rst    | 69 +++++++++++++++++++
 1 file changed, 69 insertions(+)
 create mode 100644 doc/src/dihedral_cosine_squared_restricted.rst

diff --git a/doc/src/dihedral_cosine_squared_restricted.rst b/doc/src/dihedral_cosine_squared_restricted.rst
new file mode 100644
index 0000000000..d198f53623
--- /dev/null
+++ b/doc/src/dihedral_cosine_squared_restricted.rst
@@ -0,0 +1,69 @@
+.. index:: dihedral_style cosine/squared/restricted
+
+dihedral_style cosine/squared/restricted command
+=====================================
+
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   dihedral_style cosine/squared/restricted
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   dihedral_style cosine/squared/restricted
+   dihedral_coeff 1 10.0 120
+
+Description
+"""""""""""
+
+The *cosine/squared/restricted* dihedral style uses the potential
+
+.. math::
+
+   E = K [\cos(\phi) - \cos(\phi_0)]^2 / \sin^2(\phi)
+
+, which is commonly used in the MARTINI force field.
+
+See :ref:`(Bulacu) <restricted-Bul>` for a description of the restricted dihedral for the MARTINI force field.
+
+The following coefficients must be defined for each dihedral type via the
+:doc:`dihedral_coeff <dihedral_coeff>` command as in the example above, or in
+the data file or restart files read by the :doc:`read_data <read_data>`
+or :doc:`read_restart <read_restart>` commands:
+
+* :math:`K` (energy)
+* :math:`\phi_0` (degrees)
+
+:math:`\phi_0` is specified in degrees, but LAMMPS converts it to radians internally.
+
+----------
+
+Restrictions
+""""""""""""
+
+This dihedral style can only be used if LAMMPS was built with the
+EXTRA-MOLECULE package.  See the :doc:`Build package <Build_package>` doc page
+for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`dihedral_coeff <dihedral_coeff>`
+
+Default
+"""""""
+
+none
+
+----------
+
+.. _restricted-Bul:
+
+**(Bulacu)** Bulacu, Goga, Zhao, Rossi, Monticelli, Periole, Tieleman, Marrink, J Chem Theory Comput, 9, 3282-3292
+(2013).

From b8fc8e5e631a847fd09c7925469ea6cb8aa7ea5d Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 29 Mar 2024 11:18:11 +0100
Subject: [PATCH 073/149] Update dihedral_style.rst

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

diff --git a/doc/src/dihedral_style.rst b/doc/src/dihedral_style.rst
index 45dd66e750..56b8ff5226 100644
--- a/doc/src/dihedral_style.rst
+++ b/doc/src/dihedral_style.rst
@@ -10,7 +10,7 @@ Syntax
 
    dihedral_style style
 
-* style = *none* or *zero* or *hybrid* or *charmm* or *charmmfsw* or *class2* or *cosine/shift/exp* or *fourier* or *harmonic* or *helix* or *lepton* or *multi/harmonic* or *nharmonic* or *opls* or *spherical* or *table* or *table/cut*
+* style = *none* or *zero* or *hybrid* or *charmm* or *charmmfsw* or *class2* or *cosine/shift/exp* or *cosine/squared/restricted* or *fourier* or *harmonic* or *helix* or *lepton* or *multi/harmonic* or *nharmonic* or *opls* or *spherical* or *table* or *table/cut*
 
 Examples
 """"""""
@@ -105,6 +105,7 @@ exist.
 * :doc:`charmmfsw <dihedral_charmm>` - CHARMM dihedral with force switching
 * :doc:`class2 <dihedral_class2>` - COMPASS (class 2) dihedral
 * :doc:`cosine/shift/exp <dihedral_cosine_shift_exp>` - dihedral with exponential in spring constant
+* :doc:`cosine/squared/restricted <dihedral_cosine_squared_restricted>` - squared cosine dihedral with restricted term
 * :doc:`fourier <dihedral_fourier>` - dihedral with multiple cosine terms
 * :doc:`harmonic <dihedral_harmonic>` - harmonic dihedral
 * :doc:`helix <dihedral_helix>` - helix dihedral

From b712e464979c8f5474c9f46b8d8df33eb92aadea Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 29 Mar 2024 21:00:51 -0400
Subject: [PATCH 074/149] doc fixes

---
 doc/src/Commands_bond.rst                      | 2 ++
 doc/src/angle_cosine_squared_restricted.rst    | 2 +-
 doc/src/dihedral_cosine_squared_restricted.rst | 2 +-
 doc/utils/sphinx-config/false_positives.txt    | 6 ++++++
 4 files changed, 10 insertions(+), 2 deletions(-)

diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst
index ef36b6b7c4..a295d8e2c1 100644
--- a/doc/src/Commands_bond.rst
+++ b/doc/src/Commands_bond.rst
@@ -89,6 +89,7 @@ OPT.
    * :doc:`cosine/shift (o) <angle_cosine_shift>`
    * :doc:`cosine/shift/exp (o) <angle_cosine_shift_exp>`
    * :doc:`cosine/squared (o) <angle_cosine_squared>`
+   * :doc:`cosine/squared/restricted <angle_cosine_squared_restricted>`
    * :doc:`cross <angle_cross>`
    * :doc:`dipole (o) <angle_dipole>`
    * :doc:`fourier (o) <angle_fourier>`
@@ -127,6 +128,7 @@ OPT.
    * :doc:`charmmfsw (k) <dihedral_charmm>`
    * :doc:`class2 (ko) <dihedral_class2>`
    * :doc:`cosine/shift/exp (o) <dihedral_cosine_shift_exp>`
+   * :doc:`cosine/squared/restricted <dihedral_cosine_squared_restricted>`
    * :doc:`fourier (io) <dihedral_fourier>`
    * :doc:`harmonic (iko) <dihedral_harmonic>`
    * :doc:`helix (o) <dihedral_helix>`
diff --git a/doc/src/angle_cosine_squared_restricted.rst b/doc/src/angle_cosine_squared_restricted.rst
index ea2d403f08..63f323b806 100644
--- a/doc/src/angle_cosine_squared_restricted.rst
+++ b/doc/src/angle_cosine_squared_restricted.rst
@@ -1,7 +1,7 @@
 .. index:: angle_style cosine/squared/restricted
 
 angle_style cosine/squared/restricted command
-==================================
+=============================================
 
 Syntax
 """"""
diff --git a/doc/src/dihedral_cosine_squared_restricted.rst b/doc/src/dihedral_cosine_squared_restricted.rst
index d198f53623..593ef44fc9 100644
--- a/doc/src/dihedral_cosine_squared_restricted.rst
+++ b/doc/src/dihedral_cosine_squared_restricted.rst
@@ -1,7 +1,7 @@
 .. index:: dihedral_style cosine/squared/restricted
 
 dihedral_style cosine/squared/restricted command
-=====================================
+================================================
 
 
 Syntax
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 04ea69575a..980fe581e8 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -380,6 +380,7 @@ btype
 buckPlusAttr
 buf
 builtin
+Bulacu
 Bulatov
 Bureekaew
 burlywood
@@ -1302,6 +1303,7 @@ gmres
 gname
 gneb
 GNEB
+Goga
 Goldfarb
 Gompper
 Gonzalez-Melchor
@@ -2259,6 +2261,7 @@ Montalenti
 Monterey
 Montero
 Monti
+Monticelli
 Mora
 Morefoo
 Morfill
@@ -2785,6 +2788,7 @@ peridynamic
 Peridynamic
 peridynamics
 Peridynamics
+Periole
 perl
 permittivity
 perp
@@ -3200,6 +3204,7 @@ Ronevich
 Rosati
 Rosato
 Rosenberger
+Rossi
 Rossky
 rosybrown
 rotationally
@@ -3643,6 +3648,7 @@ thrid
 ThunderX
 thylakoid
 THz
+Tieleman
 Tigran
 Tij
 Tildesley

From 66a1e0103f523d0b40f71e65e765799856f800c4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 29 Mar 2024 21:00:59 -0400
Subject: [PATCH 075/149] gitignore

---
 src/.gitignore | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/.gitignore b/src/.gitignore
index 88bb80fdc5..6e9fd14b3f 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -463,6 +463,8 @@
 /angle_cosine_shift_exp.h
 /angle_cosine_squared.cpp
 /angle_cosine_squared.h
+/angle_cosine_squared_restricted.cpp
+/angle_cosine_squared_restricted.h
 /angle_cross.cpp
 /angle_cross.h
 /angle_dipole.cpp
@@ -681,6 +683,8 @@
 /dihedral_class2.h
 /dihedral_cosine_shift_exp.cpp
 /dihedral_cosine_shift_exp.h
+/dihedral_cosine_squared_restricted.cpp
+/dihedral_cosine_squared_restricted.h
 /dihedral_fourier.cpp
 /dihedral_fourier.h
 /dihedral_harmonic.cpp

From 428e22666d956052f5d63da676f4bcfed9a2606d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 29 Mar 2024 21:12:26 -0400
Subject: [PATCH 076/149] add unit test inputs for new styles

---
 .../angle-cosine_squared_restricted.yaml      | 88 +++++++++++++++++++
 .../dihedral-cosine_squared_restricted.yaml   | 88 +++++++++++++++++++
 2 files changed, 176 insertions(+)
 create mode 100644 unittest/force-styles/tests/angle-cosine_squared_restricted.yaml
 create mode 100644 unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml

diff --git a/unittest/force-styles/tests/angle-cosine_squared_restricted.yaml b/unittest/force-styles/tests/angle-cosine_squared_restricted.yaml
new file mode 100644
index 0000000000..400babb3c0
--- /dev/null
+++ b/unittest/force-styles/tests/angle-cosine_squared_restricted.yaml
@@ -0,0 +1,88 @@
+---
+lammps_version: 7 Feb 2024
+tags:
+date_generated: Fri Mar 29 21:14:05 2024
+epsilon: 2.5e-13
+skip_tests:
+prerequisites: ! |
+  atom full
+  angle cosine/squared/restricted
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+angle_style: cosine/squared/restricted
+angle_coeff: ! |
+  1  75.0 110.1
+  2  45.0 111.0
+  3  50.0 120.0
+  4 100.0 108.5
+equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
+extract: ! ""
+natoms: 29
+init_energy: 43.16721849625078
+init_stress: ! |2-
+   9.1896481583329006e+01 -9.9073798939810871e+01  7.1773173564818959e+00  1.0147556441011812e+02 -3.1614702670042060e+01  6.3320341995277474e-01
+init_forces: ! |2
+    1  5.4616646260609812e+01  6.4912761997628223e+00 -3.3960574186374622e+01
+    2 -1.1520735029225428e+00 -9.3280585589864415e+00 -7.5009000871307308e+00
+    3 -1.3676356546913162e+01  4.9291191335900074e+01  5.1495824934074705e+01
+    4 -1.7548953236977070e+01 -2.4649435647138144e+01  1.4994156277002995e+01
+    5 -4.7191706109161828e+01 -4.7108395361010651e+01 -2.3419810899443089e+01
+    6  5.4456046768792298e+01 -1.0628221895648938e+01 -4.4205117451573471e+01
+    7 -1.5479402058953555e+01  1.3800535101019676e+01 -3.3710945974014352e+00
+    8 -4.5010195114618039e+00 -1.9041823240486167e+01  1.0790072547105123e+02
+    9 -1.5817751557854660e+01  1.6558437937477478e+01 -4.5571617839569933e-01
+   10  4.9597370008417769e+00  4.0344934206635401e+01 -7.9652184287503914e+01
+   11 -1.9904147169399383e+01 -5.8247456312686090e+00  8.4471337004560691e+00
+   12 -1.0750141644440905e+01 -1.0959289684407434e+01 -9.7375245407417310e+00
+   13  3.0110873732763217e+00  7.6125328583508187e+00 -1.8728278765280493e-02
+   14  1.4804534890961024e+01 -9.4162987076082505e+00 -6.4475703726793121e+00
+   15  1.2405121083152171e+01 -6.1967835746148943e+00  1.8294821492807777e+01
+   16  3.1352949560138343e-01  1.1035513814862394e+01  6.5673781465816949e+00
+   17  1.4548484648501341e+00 -1.9813691528391315e+00  1.0691808580347990e+00
+   18  1.5557496930974857e-01  1.6257536594477804e+00 -6.5978344782819773e+00
+   19 -1.9049016835509454e+00 -2.3731208324249899e+00  2.8255706424396045e+00
+   20  1.7493267142411968e+00  7.4736717297720956e-01  3.7722638358423728e+00
+   21  3.3279741492378183e+00  4.1660737555188891e+00 -1.2450454543863602e+01
+   22 -5.9261551336076748e+00 -4.0404494135493199e+00  4.4014087371258892e+00
+   23  2.5981809843698564e+00 -1.2562434196956951e-01  8.0490458067377126e+00
+   24 -1.2888190495929852e+00  5.0097160214605641e+00 -2.9825927599219058e+00
+   25 -1.0338174598680057e+00 -3.4636797875161851e+00  5.6646346770669309e-01
+   26  2.3226365094609909e+00 -1.5460362339443785e+00  2.4161292922152127e+00
+   27 -2.8563709770508883e-01  2.3448568102582543e+00 -7.9873605851552354e-01
+   28 -6.2456251656312733e-01 -1.4020243449848773e+00  3.2568906896433880e-02
+   29  9.1019961426821616e-01 -9.4283246527337705e-01  7.6616715161908966e-01
+run_energy: 42.9022488368839
+run_stress: ! |2-
+   9.0388148558231080e+01 -9.8306784914711429e+01  7.9186363564803592e+00  9.9981546403593825e+01 -3.2129110268269365e+01 -3.6431126570529515e-01
+run_forces: ! |2
+    1  5.3981820216746733e+01  6.9247252423091306e+00 -3.3185401895138106e+01
+    2 -1.1944338217682868e+00 -9.7346413974706021e+00 -7.8615437717021557e+00
+    3 -1.2688555593426315e+01  4.8769286528132106e+01  5.0839055814558762e+01
+    4 -1.7617326624105857e+01 -2.4269207832769677e+01  1.5260301967540304e+01
+    5 -4.7323547490196731e+01 -4.6894886975434055e+01 -2.3440133100826486e+01
+    6  5.4382423772065998e+01 -1.0696866841386006e+01 -4.4201170087829055e+01
+    7 -1.5492082837122805e+01  1.3818527237625043e+01 -3.3812483934830673e+00
+    8 -4.4634623862144078e+00 -1.9093779476665727e+01  1.0771575923879119e+02
+    9 -1.5843321387394678e+01  1.6589965876806524e+01 -4.4411228983080475e-01
+   10  5.0768945646127097e+00  4.0040817044035947e+01 -7.9450255761393905e+01
+   11 -1.9901406164815324e+01 -5.7840333581333585e+00  8.4316140350776880e+00
+   12 -1.0895919045638994e+01 -1.1165043741641941e+01 -9.2828865105939240e+00
+   13  2.9272358235905029e+00  7.4354786772387680e+00  1.0142661372278194e-01
+   14  1.4792360939950459e+01 -8.9353318022993182e+00 -6.3910772582380133e+00
+   15  1.2418288954456656e+01 -6.0153396231171570e+00  1.7743757855168997e+01
+   16  4.0781740822800217e-01  1.0963878023768416e+01  6.4917802461985135e+00
+   17  1.4332136710323162e+00 -1.9535475809980913e+00  1.0541332979772831e+00
+   18  1.4023773325248556e-01  1.4086440965467837e+00 -5.6940807148906991e+00
+   19 -1.6400859684012328e+00 -2.0475288381692676e+00  2.4445067235235367e+00
+   20  1.4998482351487472e+00  6.3888474162248376e-01  3.2495739913671629e+00
+   21  3.1432629198624089e+00  3.9072243542777101e+00 -1.1745189375890282e+01
+   22 -5.5777858442915553e+00 -3.7895069817029867e+00  4.1606823590513633e+00
+   23  2.4345229244291464e+00 -1.1771737257472337e-01  7.5845070168389190e+00
+   24 -1.1529613091971900e+00  4.4757566436680412e+00 -2.6619956178204864e+00
+   25 -9.1659948782954015e-01 -3.0936731063721679e+00  5.0626909884369264e-01
+   26  2.0695607970267300e+00 -1.3820835372958733e+00  2.1557265189767940e+00
+   27 -2.6669219302298908e-01  2.1720439184593126e+00 -7.3558544897318312e-01
+   28 -5.7634641435086742e-01 -1.2987031699370619e+00  2.8222187310339070e-02
+   29  8.4303860737385650e-01 -8.7334074852225052e-01  7.0736326166284402e-01
+...
diff --git a/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml b/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml
new file mode 100644
index 0000000000..4450b91a7f
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml
@@ -0,0 +1,88 @@
+---
+lammps_version: 7 Feb 2024
+tags:
+date_generated: Fri Mar 29 21:14:05 2024
+epsilon: 2.5e-13
+skip_tests:
+prerequisites: ! |
+  atom full
+  dihedral cosine/squared/restricted
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: cosine/squared/restricted
+dihedral_coeff: ! |
+  1  75.0 10.0
+  2  45.0 20.0
+  3  56.0 -10.0
+  4  23.0 0.0
+  5  19.0 45.0
+extract: ! ""
+natoms: 29
+init_energy: 36908.1610048714
+init_stress: ! |2-
+   3.0101299222939801e+04  2.1677721070458752e+04 -5.1779020293403941e+04  3.8640823999452041e+04  6.0769473276751414e+03 -3.0541276950765048e+04
+init_forces: ! |2
+    1 -1.1212609332116830e+04  5.8417219112185267e+03 -5.6192452564667483e+03
+    2  8.7664785439715488e+03 -4.5269136249203239e+03  4.2831776676246027e+03
+    3 -3.1676761123164871e+05 -3.3324763139557187e+05  5.1966933831591945e+04
+    4 -1.3258131777796493e+03 -2.0415412803073025e+03  1.0619604263923513e+03
+    5  8.0416561194770056e+03 -3.7466790106956332e+03  4.4731034711226590e+02
+    6  1.6253834743179622e+05  2.0639850448880228e+05  8.9008421987725196e+03
+    7  2.1705408957524793e+04  2.3288690259695482e+04 -3.8198165733818960e+03
+    8  5.6962075388172222e+05  5.4884478640765324e+05 -1.7410488593890279e+05
+    9  2.5533848878564138e+04  2.0797945295347614e+04 -1.0831809793796205e+04
+   10 -4.5643208925098256e+05 -4.5220600890026835e+05  1.2461759811417361e+05
+   11 -5.2901972083976025e+03 -4.8878948635053903e+03  4.2805657718054845e+03
+   12 -2.5646356571523995e+02 -7.1440402004811165e+02 -1.4173235490202960e+03
+   13  3.1148719518915806e+02  7.1600086633644457e+02  1.5027689115194278e+03
+   14  1.4809443789874109e+02 -2.0607703730200043e+02 -7.3276042950575359e+01
+   15 -2.1827758512032665e+02  7.3897975275623097e+01 -2.2330682264235097e+02
+   16 -4.5254804800865022e+03 -3.8608646599494418e+03 -8.6880143170330052e+02
+   17 -6.3753361429633537e+02 -5.2353241176074425e+02 -1.0269186012798902e+02
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 4327.91957872511
+run_stress: ! |-
+  -5.3070892468897193e+02 -3.2990024770566679e+03  3.8297114017456433e+03  5.6409783421502584e+02  2.2818743476836330e+03 -1.0940810091156741e+03
+run_forces: ! |2
+    1  9.1894345132691114e+02 -5.8573176040200462e+02  2.4547749834010583e+03
+    2  1.0181826146463668e+03 -4.4295285156870364e+02  8.6156680112553761e+02
+    3 -6.0812395844290577e+03 -9.1671507580715263e+02 -6.0174500247421875e+03
+    4 -3.6418329789903126e+01 -1.9362412741445829e+02 -7.9934231729582947e+01
+    5  1.9051807035665288e+03  1.0891079663826604e+03  1.7905928860020566e+01
+    6  7.9170894129839517e+00 -6.1816892217216935e+02  1.7583307674944345e+02
+    7  8.2602147982255497e+02  1.2880291235001744e+03  7.2096838226042007e+02
+    8  1.4831568342537450e+03  4.0004165399809216e+02  2.2150881389226515e+03
+    9  3.7235052356592647e+01  3.1705993574779953e+01 -1.1046703673189224e+02
+   10  3.2047769341358514e+02 -1.9042327559422961e+03  3.8393166201836812e+03
+   11 -3.0429869852577349e+02  2.0359489212056499e+01  4.7590301671199785e+02
+   12  6.1606659483937460e+02 -7.4272077248650530e+03  1.7480991816747170e+04
+   13  7.8491729932141965e+00  2.5682494680276477e+01 -8.8701786408774041e+01
+   14  1.4235273131080635e+02 -1.5818901144321154e+02  1.5958096579399026e+01
+   15 -3.2385071321515306e+02  7.7005431686947522e+03 -1.9149569143849869e+04
+   16 -5.4231654863974131e+02  1.6951379558799342e+03 -2.8187238769902415e+03
+   17  4.7404566569654607e+00 -3.7856163076774791e+00  6.5392389111684714e+00
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...

From d73aec6c214e7ac649a241f5284493830ce1a0cc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 29 Mar 2024 21:31:40 -0400
Subject: [PATCH 077/149] add OpenMP version of angle style
 cosine/squared/restricted

---
 doc/src/Commands_bond.rst                     |   2 +-
 doc/src/angle_cosine_squared_restricted.rst   |   7 +
 .../angle_cosine_squared_restricted.cpp       |   8 +-
 .../angle_cosine_squared_restricted_omp.cpp   | 170 ++++++++++++++++++
 .../angle_cosine_squared_restricted_omp.h     |  46 +++++
 5 files changed, 228 insertions(+), 5 deletions(-)
 create mode 100644 src/OPENMP/angle_cosine_squared_restricted_omp.cpp
 create mode 100644 src/OPENMP/angle_cosine_squared_restricted_omp.h

diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst
index a295d8e2c1..0c389df399 100644
--- a/doc/src/Commands_bond.rst
+++ b/doc/src/Commands_bond.rst
@@ -89,7 +89,7 @@ OPT.
    * :doc:`cosine/shift (o) <angle_cosine_shift>`
    * :doc:`cosine/shift/exp (o) <angle_cosine_shift_exp>`
    * :doc:`cosine/squared (o) <angle_cosine_squared>`
-   * :doc:`cosine/squared/restricted <angle_cosine_squared_restricted>`
+   * :doc:`cosine/squared/restricted (o) <angle_cosine_squared_restricted>`
    * :doc:`cross <angle_cross>`
    * :doc:`dipole (o) <angle_dipole>`
    * :doc:`fourier (o) <angle_fourier>`
diff --git a/doc/src/angle_cosine_squared_restricted.rst b/doc/src/angle_cosine_squared_restricted.rst
index 63f323b806..5417a3b050 100644
--- a/doc/src/angle_cosine_squared_restricted.rst
+++ b/doc/src/angle_cosine_squared_restricted.rst
@@ -1,8 +1,11 @@
 .. index:: angle_style cosine/squared/restricted
+.. index:: angle_style cosine/squared/restricted/omp
 
 angle_style cosine/squared/restricted command
 =============================================
 
+Accelerator Variants: *cosine/squared/restricted/omp*
+
 Syntax
 """"""
 
@@ -46,6 +49,10 @@ internally.
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Restrictions
 """"""""""""
 
diff --git a/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.cpp b/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.cpp
index f3844ec3a0..2da31ef893 100644
--- a/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.cpp
+++ b/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.cpp
@@ -55,8 +55,7 @@ void AngleCosineSquaredRestricted::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 dcostheta, tk;
-  double rsq1, rsq2, r1, r2, c, a, a11, a12, a22;
+  double tk, rsq1, rsq2, r1, r2, c, a, a11, a12, a22;
 
   eangle = 0.0;
   ev_init(eflag, vflag);
@@ -265,7 +264,8 @@ double AngleCosineSquaredRestricted::single(int type, int i1, int i2, int i3)
 
 /* ---------------------------------------------------------------------- */
 
-void AngleCosineSquaredRestricted::born_matrix(int type, int i1, int i2, int i3, double &du, double &du2)
+void AngleCosineSquaredRestricted::born_matrix(int type, int i1, int i2, int i3, double &du,
+                                               double &du2)
 {
   double **x = atom->x;
 
@@ -291,7 +291,7 @@ void AngleCosineSquaredRestricted::born_matrix(int type, int i1, int i2, int i3,
 
   du = 2 * k[type] * (c - c0) * (1.0 - c * c0) / (sq_sin * sq_sin);
 
-  double numerator = 2.0 * c0 * c * c * c - 3.0 * (c0 * c0 + 1) * c * c  + 6 * c0 * c - c0 * c0 - 1 ;
+  double numerator = 2.0 * c0 * c * c * c - 3.0 * (c0 * c0 + 1) * c * c + 6 * c0 * c - c0 * c0 - 1;
   double denominator = sq_sin * sq_sin * sq_sin;
 
   du2 = 2 * k[type] * numerator / denominator;
diff --git a/src/OPENMP/angle_cosine_squared_restricted_omp.cpp b/src/OPENMP/angle_cosine_squared_restricted_omp.cpp
new file mode 100644
index 0000000000..80960653b4
--- /dev/null
+++ b/src/OPENMP/angle_cosine_squared_restricted_omp.cpp
@@ -0,0 +1,170 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include "angle_cosine_squared_restricted_omp.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+
+#include <cmath>
+
+#include "omp_compat.h"
+#include "suffix.h"
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+AngleCosineSquaredRestrictedOMP::AngleCosineSquaredRestrictedOMP(class LAMMPS *lmp)
+  : AngleCosineSquaredRestricted(lmp), ThrOMP(lmp,THR_ANGLE)
+{
+  suffix_flag |= Suffix::OMP;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleCosineSquaredRestrictedOMP::compute(int eflag, int vflag)
+{
+  ev_init(eflag,vflag);
+
+  const int nall = atom->nlocal + atom->nghost;
+  const int nthreads = comm->nthreads;
+  const int inum = neighbor->nanglelist;
+
+#if defined(_OPENMP)
+#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
+#endif
+  {
+    int ifrom, ito, tid;
+
+    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
+    ThrData *thr = fix->get_thr(tid);
+    thr->timer(Timer::START);
+    ev_setup_thr(eflag, vflag, nall, eatom, vatom, cvatom, thr);
+
+    if (inum > 0) {
+      if (evflag) {
+        if (eflag) {
+          if (force->newton_bond) eval<1,1,1>(ifrom, ito, thr);
+          else eval<1,1,0>(ifrom, ito, thr);
+        } else {
+          if (force->newton_bond) eval<1,0,1>(ifrom, ito, thr);
+          else eval<1,0,0>(ifrom, ito, thr);
+        }
+      } else {
+        if (force->newton_bond) eval<0,0,1>(ifrom, ito, thr);
+        else eval<0,0,0>(ifrom, ito, thr);
+      }
+    }
+    thr->timer(Timer::BOND);
+    reduce_thr(this, eflag, vflag, thr);
+  } // end of omp parallel region
+}
+
+template <int EVFLAG, int EFLAG, int NEWTON_BOND>
+void AngleCosineSquaredRestrictedOMP::eval(int nfrom, int nto, ThrData * const thr)
+{
+  int i1,i2,i3,n,type;
+  double delx1,dely1,delz1,delx2,dely2,delz2;
+  double eangle,f1[3],f3[3];
+  double tk,rsq1,rsq2,r1,r2,c,a,a11,a12,a22;
+
+  const auto * _noalias const x = (dbl3_t *) atom->x[0];
+  auto * _noalias const f = (dbl3_t *) thr->get_f()[0];
+  const int4_t * _noalias const anglelist = (int4_t *) neighbor->anglelist[0];
+  const int nlocal = atom->nlocal;
+  eangle = 0.0;
+
+  for (n = nfrom; n < nto; n++) {
+    i1 = anglelist[n].a;
+    i2 = anglelist[n].b;
+    i3 = anglelist[n].c;
+    type = anglelist[n].t;
+
+    // 1st bond
+
+    delx1 = x[i1].x - x[i2].x;
+    dely1 = x[i1].y - x[i2].y;
+    delz1 = x[i1].z - x[i2].z;
+
+    rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+    r1 = sqrt(rsq1);
+
+    // 2nd bond
+
+    delx2 = x[i3].x - x[i2].x;
+    dely2 = x[i3].y - x[i2].y;
+    delz2 = x[i3].z - x[i2].z;
+
+    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;
+
+    // force & energy
+
+    double sq_sin = 1.0 - c * c;
+    double c0 = cos(theta0[type]);
+
+    tk = k[type] * (c - c0) * (1.0 - c * c0) / (sq_sin * sq_sin);
+
+    if (EFLAG) eangle = k[type] * (c - c0) * (c - c0) / sq_sin;
+
+    a = 2.0 * tk;
+    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].x += f1[0];
+      f[i1].y += f1[1];
+      f[i1].z += f1[2];
+    }
+
+    if (NEWTON_BOND || i2 < nlocal) {
+      f[i2].x -= f1[0] + f3[0];
+      f[i2].y -= f1[1] + f3[1];
+      f[i2].z -= f1[2] + f3[2];
+    }
+
+    if (NEWTON_BOND || i3 < nlocal) {
+      f[i3].x += f3[0];
+      f[i3].y += f3[1];
+      f[i3].z += f3[2];
+    }
+
+    if (EVFLAG) ev_tally_thr(this,i1,i2,i3,nlocal,NEWTON_BOND,eangle,f1,f3,
+                             delx1,dely1,delz1,delx2,dely2,delz2,thr);
+  }
+}
diff --git a/src/OPENMP/angle_cosine_squared_restricted_omp.h b/src/OPENMP/angle_cosine_squared_restricted_omp.h
new file mode 100644
index 0000000000..b2ad545230
--- /dev/null
+++ b/src/OPENMP/angle_cosine_squared_restricted_omp.h
@@ -0,0 +1,46 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+// clang-format off
+AngleStyle(cosine/squared/restricted/omp,AngleCosineSquaredRestrictedOMP);
+// clang-format on
+#else
+
+#ifndef LMP_ANGLE_COSINE_SQUARED_RESTRICTED_OMP_H
+#define LMP_ANGLE_COSINE_SQUARED_RESTRICTED_OMP_H
+
+#include "angle_cosine_squared_restricted.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class AngleCosineSquaredRestrictedOMP : public AngleCosineSquaredRestricted, public ThrOMP {
+
+ public:
+  AngleCosineSquaredRestrictedOMP(class LAMMPS *lmp);
+  void compute(int, int) override;
+
+ private:
+  template <int EVFLAG, int EFLAG, int NEWTON_BOND>
+  void eval(int ifrom, int ito, ThrData *const thr);
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif

From 3db1e5f0f6389b0b5024fed36206bb0e8766ab23 Mon Sep 17 00:00:00 2001
From: James Michael Goff <goffjimmy1@gmail.com>
Date: Wed, 3 Apr 2024 16:58:16 -0600
Subject: [PATCH 078/149] mliap kk snap unittest back on  only disable mliap kk
 for ACE

---
 src/ML-IAP/pair_mliap.cpp                                       | 1 -
 unittest/force-styles/tests/manybody-pair-mliap_nn.yaml         | 2 +-
 unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml  | 2 +-
 .../force-styles/tests/manybody-pair-mliap_snap_linear.yaml     | 2 +-
 .../force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml  | 2 +-
 5 files changed, 4 insertions(+), 5 deletions(-)

diff --git a/src/ML-IAP/pair_mliap.cpp b/src/ML-IAP/pair_mliap.cpp
index 0686cd2f71..8585fffadb 100644
--- a/src/ML-IAP/pair_mliap.cpp
+++ b/src/ML-IAP/pair_mliap.cpp
@@ -178,7 +178,6 @@ void PairMLIAP::settings(int narg, char ** arg)
       if (descriptor != nullptr) error->all(FLERR,"Illegal multiple pair_style mliap descriptor definition");
       if (strcmp(arg[iarg+1],"sna") == 0) {
         if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap descriptor sna", error);
-        if (lmp->kokkos) error->all(FLERR,"Cannot (yet) use KOKKOS package with SNAP descriptors");
         descriptor = new MLIAPDescriptorSNAP(lmp,arg[iarg+2]);
         iarg += 3;
       } else if (strcmp(arg[iarg+1],"so3") == 0) {
diff --git a/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml b/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml
index 1874a71681..eee142f767 100644
--- a/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml
+++ b/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml
@@ -3,7 +3,7 @@ lammps_version: 17 Feb 2022
 tags: slow
 date_generated: Fri Mar 18 22:17:47 2022
 epsilon: 5e-13
-skip_tests: kokkos_omp
+skip_tests:
 prerequisites: ! |
   pair mliap
   pair zbl
diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml
index b213fc8221..b1a93046db 100644
--- a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml
+++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml
@@ -3,7 +3,7 @@ lammps_version: 17 Feb 2022
 tags: slow
 date_generated: Fri Mar 18 22:17:47 2022
 epsilon: 5e-13
-skip_tests: kokkos_omp
+skip_tests:
 prerequisites: ! |
   pair mliap
   pair zbl
diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml
index 1b4931b24a..c62c58295d 100644
--- a/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml
+++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml
@@ -3,7 +3,7 @@ lammps_version: 17 Feb 2022
 tags: slow
 date_generated: Fri Mar 18 22:17:47 2022
 epsilon: 5e-13
-skip_tests: kokkos_omp
+skip_tests:
 prerequisites: ! |
   pair mliap
   pair zbl
diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml
index b2fc5b6fd7..aeec87baeb 100644
--- a/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml
+++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml
@@ -3,7 +3,7 @@ lammps_version: 17 Feb 2022
 tags: slow
 date_generated: Fri Mar 18 22:17:48 2022
 epsilon: 5e-13
-skip_tests: kokkos_omp
+skip_tests:
 prerequisites: ! |
   pair mliap
   pair zbl

From 972d4121867dd4ec3d665d40c6e3e95d27392aa8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 3 Apr 2024 20:53:44 -0400
Subject: [PATCH 079/149] flag false positives

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

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 04ea69575a..e03efa2353 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -617,6 +617,7 @@ cstdlib
 cstring
 cstyle
 csvr
+ctilde
 ctrl
 ctrn
 ctypes
@@ -1479,6 +1480,7 @@ hydroxyl
 Hynninen
 Hyoungki
 hyperdynamics
+hyperparameters
 hyperplane
 hyperradius
 hyperspherical

From d615d8053b5e4362b383aa66d26b050281f593af Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Fri, 5 Apr 2024 14:31:53 -0600
Subject: [PATCH 080/149] support for general tri edge vectors in thermo output

---
 doc/src/Howto_triclinic.rst |  21 +-
 doc/src/thermo_style.rst    |  71 ++++--
 examples/README             |   1 +
 src/domain.cpp              |   5 +-
 src/thermo.cpp              | 427 ++++++++++++++++++++++--------------
 src/thermo.h                |  34 ++-
 6 files changed, 355 insertions(+), 204 deletions(-)

diff --git a/doc/src/Howto_triclinic.rst b/doc/src/Howto_triclinic.rst
index 2f2ffe85cf..9af941e4a6 100644
--- a/doc/src/Howto_triclinic.rst
+++ b/doc/src/Howto_triclinic.rst
@@ -94,19 +94,20 @@ restricted triclinic parallelepiped.
    simulation boxes in LAMMPS.
 
 Note that the :doc:`thermo_style custom <thermo_style>` command has
-keywords for outputting the various parameters that define both
-restricted and general triclinic simulation boxes.  Thus you can check
-the restricted triclinic box parameters LAMMPS generates to rotate a
-general triclinic box to restricted triclinic form.
+keywords for outputting the various parameters that define the size
+and shape of orthogonal, restricted triclinic, and general triclinic
+simulation boxes.
+
+For orthogonal boxes there these are the 6 thermo keywords
+(xlo,ylo,zlo) and (xhi,yhi,zhi).
 
 For restricted triclinic boxes these are the 9 thermo keywords for
-(xlo,ylo,zlo), (xhi,yhi,zhi), and the (xy,xz,yz) tilt factors.  For
-general triclinic boxes these are the 12 thermo keywords for
+(xlo,ylo,zlo), (xhi,yhi,zhi), and the (xy,xz,yz) tilt factors.
+
+For general triclinic boxes these are the 12 thermo keywords for
 (xlo,ylo,zhi) and the components of the **A**, **B**, **C** edge
-vectors.  For both orthogonal and restricted triclinic boxes, the
-thermo keywords lx/ly/lz refer to the box sizes, namely lx = xhi -
-xlo, etc.  Lx,ly,lz are the box edge vector lengths for orthogonal and
-restricted/general triclinic simulation boxes.
+vectors, namely (avecx,avecy,avecz), (bvecx,bvecy,bvecz), and
+(cvecx,cvecy,cvecz),
 
 The remainder of this doc page explains (a) how LAMMPS operates with
 general triclinic simulation boxes, (b) mathematical transformations
diff --git a/doc/src/thermo_style.rst b/doc/src/thermo_style.rst
index f73c4baa3d..cdb39fe8a5 100644
--- a/doc/src/thermo_style.rst
+++ b/doc/src/thermo_style.rst
@@ -25,12 +25,18 @@ Syntax
                              evdwl, ecoul, epair, ebond, eangle, edihed, eimp,
                              emol, elong, etail,
                              enthalpy, ecouple, econserve,
-                             vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi,
-                             xy, xz, yz, xlat, ylat, zlat,
-                             bonds, angles, dihedrals, impropers,
-                             pxx, pyy, pzz, pxy, pxz, pyz,
-                             fmax, fnorm, nbuild, ndanger,
+                             vol, density,
+                             xlo, xhi, ylo, yhi, zlo, zhi,
+                             xy, xz, yz,
+                             avecx, avecy, avecz,
+                             bvecx, bvecy, bvecz,
+                             cvecx, cvecy, cvecz,
+                             lx, ly, lz,
+                             xlat, ylat, zlat,
                              cella, cellb, cellc, cellalpha, cellbeta, cellgamma,
+                             pxx, pyy, pzz, pxy, pxz, pyz,
+                             bonds, angles, dihedrals, impropers,
+                             fmax, fnorm, nbuild, ndanger,
                              c_ID, c_ID[I], c_ID[I][J],
                              f_ID, f_ID[I], f_ID[I][J],
                              v_name, v_name[I]
@@ -66,18 +72,21 @@ Syntax
            econserve = pe + ke + ecouple = etotal + ecouple
            vol = volume
            density = mass density of system
-           lx,ly,lz = box lengths in x,y,z
            xlo,xhi,ylo,yhi,zlo,zhi = box boundaries
            xy,xz,yz = box tilt for restricted triclinic (non-orthogonal) simulation boxes
+           avecx,avecy,avecz = components of edge vector A for general triclinic simulation boxes
+           bvecx,bvecy,bvecz = components of edge vector B for general triclinic simulation boxes
+           cvecx,cvecy,cvecz = components of edge vector C for general triclinic simulation boxes
+           lx,ly,lz = box lengths in x,y,z
            xlat,ylat,zlat = lattice spacings as calculated by :doc:`lattice <lattice>` command
-           bonds,angles,dihedrals,impropers = # of these interactions defined
+           cella,cellb,cellc = periodic cell lattice constants a,b,c
+           cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma
            pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor
+           bonds,angles,dihedrals,impropers = # of these interactions defined
            fmax = max component of force on any atom in any dimension
            fnorm = length of force vector for all atoms
            nbuild = # of neighbor list builds
            ndanger = # of dangerous neighbor list builds
-           cella,cellb,cellc = periodic cell lattice constants a,b,c
-           cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma
            c_ID = global scalar value calculated by a compute with ID
            c_ID[I] = Ith component of global vector calculated by a compute with ID, I can include wildcard (see below)
            c_ID[I][J] = I,J component of global array calculated by a compute with ID
@@ -248,7 +257,7 @@ and *pxx*, *pyy*, etc.
 ----------
 
 Here is more information on other keywords whose meaning may not be
-clear:
+clear.
 
 The *step*, *elapsed*, and *elaplong* keywords refer to timestep
 count.  *Step* is the current timestep, or iteration count when a
@@ -322,6 +331,38 @@ thermostatting or barostatting to their coupling reservoirs -- that is,
 the NVT, NPH, or NPT ensembles, the *econserve* quantity should remain
 constant over time even though *etotal* may change.
 
+In LAMMPS, the simulation box can be defined as orthogonal or
+triclinic (non-orthogonal).  See the :doc:`Howto_triclinic
+<Howto_triclinic>` doc page for a detailed explanation of orthogonal,
+restricted triclinic, and general triclinic simulation boxes and how
+LAMMPS rotates a general triclinic box to be restricted triclinic
+internally.
+
+The *lx*, *ly*, *lz* keywords are the extent of the simulation box in
+each dimension.  The *xlo*, *xhi*, *ylo*, *yhi*, *zlo*, *zhi* keywords
+are the lower and upper bounds of the simulation box in each
+dimension.  I.e. *lx* = *xhi* - *xlo).  These 9 values are the same
+for all 3 kinds of boxes.  I.e. for a restricted triclinic box, they
+are the values as if the box were not tilted.  For a general triclinic
+box, they are the values after it is internally rotated to be a
+restricted triclinic box.
+
+THe *xy*, *xz*, *yz* are the current tilt factors for a triclinic box.
+They are the same for restricted and general triclinic boxes.
+
+The *avecx*, *avecy*, *avecz*, *bvecx*, *bvecy*, *bvecz*, *cvecx*,
+*cvecy*, *cvecz* are the components of the 3 edge vectors of the
+current general triclinic box.  They are only non-zero if a general
+triclinic box was defined when the simultion box was created.
+
+The *cella*, *cellb*, *cellc*, *cellalpha*, *cellbeta*, *cellgamma*
+keywords correspond to the usual crystallographic quantities that
+define the periodic simulation box of a crystalline system.  See the
+:doc:`Howto triclinic <Howto_triclinic>` page for a precise definition
+of these quantities in terms of the LAMMPS representation of a
+restricted triclinic simulation box via *lx*, *ly*, *lz*, *yz*, *xz*,
+*xy*\ .
+
 The *pxx,pyy,pzz,pxy,pxz,pyz* keywords are the 6 components of the
 symmetric pressure tensor for the system.  See the :doc:`compute
 pressure <compute_pressure>` command doc page for details of how it is
@@ -329,7 +370,7 @@ calculated.
 
 If the :doc:`thermo_modify triclinic/general <thermo_modify>` option
 is set and the simulation box was created as a general triclinic box,
-then the components will be output as values consistent with the
+then the 6 components will be output as values consistent with the
 orientation of the general triclinic box relative to the standard xyz
 coordinate axes.  If this keyword is not used, the values will be
 consistent with the orientation of the restricted triclinic box (which
@@ -362,14 +403,6 @@ to reduce the delay factor to ensure no force interactions are missed
 by atoms moving beyond the neighbor skin distance before a rebuild
 takes place.
 
-The keywords *cella*, *cellb*, *cellc*, *cellalpha*, *cellbeta*,
-*cellgamma*, correspond to the usual crystallographic quantities that
-define the periodic unit cell of a crystal.  See the :doc:`Howto
-triclinic <Howto_triclinic>` page for a geometric description of
-restricted triclinic periodic cells, including a precise definition of
-these quantities in terms of the internal LAMMPS cell dimensions *lx*,
-*ly*, *lz*, *yz*, *xz*, *xy*\ .
-
 ----------
 
 For output values from a compute or fix or variable, the bracketed
diff --git a/examples/README b/examples/README
index 62a09f654d..f76dced3e4 100644
--- a/examples/README
+++ b/examples/README
@@ -115,6 +115,7 @@ tad:      temperature-accelerated dynamics of vacancy diffusion in bulk Si
 template: examples for using atom_style template and comparing to atom style molecular
 tersoff:  regression test input for Tersoff variants
 threebody: regression test input for a variety of threebody potentials
+triclinic: general and restricted triclinic examples
 ttm:      two-temeperature model examples
 vashishta: models using the Vashishta potential
 voronoi:  Voronoi tesselation via compute voronoi/atom command
diff --git a/src/domain.cpp b/src/domain.cpp
index 1a553061fb..adc85b68b9 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -87,7 +87,10 @@ Domain::Domain(LAMMPS *lmp) : Pointers(lmp)
   boxlo[0] = boxlo[1] = boxlo[2] = -0.5;
   boxhi[0] = boxhi[1] = boxhi[2] = 0.5;
   xy = xz = yz = 0.0;
-
+  avec[0] = avec[1] = avec[2] = 0.0;
+  bvec[0] = bvec[1] = bvec[2] = 0.0;
+  cvec[0] = cvec[1] = cvec[2] = 0.0;
+  
   h[3] = h[4] = h[5] = 0.0;
   h_inv[3] = h_inv[4] = h_inv[5] = 0.0;
   h_rate[0] = h_rate[1] = h_rate[2] =
diff --git a/src/thermo.cpp b/src/thermo.cpp
index 999932c407..4ba29bbc73 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -56,17 +56,18 @@ using namespace MathExtra;
 
 // CUSTOMIZATION: add a new keyword by adding it to this list:
 
-// step, elapsed, elaplong, dt, time, cpu, tpcpu, spcpu, cpuremain,
-// part, timeremain
+// step, elapsed, elaplong, dt, time, cpu, tpcpu, spcpu, cpuremain, part, timeremain
 // atoms, temp, press, pe, ke, etotal
 // evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail
 // enthalpy, ecouple, econserve
-// vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz
+// vol, density, lx, ly, lz,
+// xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz
+// avecx, avecy, avecz, bvecx, bvecy, bvecz, cvecx, cvecy, cvecz,
 // xlat, ylat, zlat
-// bonds, angles, dihedrals, impropers
-// pxx, pyy, pzz, pxy, pxz, pyz
-// fmax, fnorm, nbuild, ndanger
 // cella, cellb, cellc, cellalpha, cellbeta, cellgamma
+// pxx, pyy, pzz, pxy, pxz, pyz
+// bonds, angles, dihedrals, impropers
+// fmax, fnorm, nbuild, ndanger
 
 // CUSTOMIZATION: add a new thermo style by adding a constant to the enumerator,
 // define a new string constant with the keywords and provide default formats.
@@ -916,6 +917,7 @@ void Thermo::parse_fields(const std::string &str)
       addfield("Volume", &Thermo::compute_vol, FLOAT);
     } else if (word == "density") {
       addfield("Density", &Thermo::compute_density, FLOAT);
+      
     } else if (word == "lx") {
       addfield("Lx", &Thermo::compute_lx, FLOAT);
     } else if (word == "ly") {
@@ -943,6 +945,25 @@ void Thermo::parse_fields(const std::string &str)
     } else if (word == "yz") {
       addfield("Yz", &Thermo::compute_yz, FLOAT);
 
+    } else if (word == "avecx") {
+      addfield("Avecx", &Thermo::compute_avecx, FLOAT);
+    } else if (word == "avecy") {
+      addfield("Avecy", &Thermo::compute_avecy, FLOAT);
+    } else if (word == "avecz") {
+      addfield("Avecz", &Thermo::compute_avecz, FLOAT);
+    } else if (word == "bvecx") {
+      addfield("Bvecx", &Thermo::compute_bvecx, FLOAT);
+    } else if (word == "bvecy") {
+      addfield("Bvecy", &Thermo::compute_bvecy, FLOAT);
+    } else if (word == "bvecz") {
+      addfield("Bvecz", &Thermo::compute_bvecz, FLOAT);
+    } else if (word == "cvecx") {
+      addfield("Cvecx", &Thermo::compute_cvecx, FLOAT);
+    } else if (word == "cvecy") {
+      addfield("Cvecy", &Thermo::compute_cvecy, FLOAT);
+    } else if (word == "cvecz") {
+      addfield("Cvecz", &Thermo::compute_cvecz, FLOAT);
+
     } else if (word == "xlat") {
       addfield("Xlat", &Thermo::compute_xlat, FLOAT);
     } else if (word == "ylat") {
@@ -950,14 +971,18 @@ void Thermo::parse_fields(const std::string &str)
     } else if (word == "zlat") {
       addfield("Zlat", &Thermo::compute_zlat, FLOAT);
 
-    } else if (word == "bonds") {
-      addfield("Bonds", &Thermo::compute_bonds, BIGINT);
-    } else if (word == "angles") {
-      addfield("Angles", &Thermo::compute_angles, BIGINT);
-    } else if (word == "dihedrals") {
-      addfield("Diheds", &Thermo::compute_dihedrals, BIGINT);
-    } else if (word == "impropers") {
-      addfield("Impros", &Thermo::compute_impropers, BIGINT);
+    } else if (word == "cella") {
+      addfield("Cella", &Thermo::compute_cella, FLOAT);
+    } else if (word == "cellb") {
+      addfield("Cellb", &Thermo::compute_cellb, FLOAT);
+    } else if (word == "cellc") {
+      addfield("Cellc", &Thermo::compute_cellc, FLOAT);
+    } else if (word == "cellalpha") {
+      addfield("CellAlpha", &Thermo::compute_cellalpha, FLOAT);
+    } else if (word == "cellbeta") {
+      addfield("CellBeta", &Thermo::compute_cellbeta, FLOAT);
+    } else if (word == "cellgamma") {
+      addfield("CellGamma", &Thermo::compute_cellgamma, FLOAT);
 
     } else if (word == "pxx") {
       if (triclinic_general)
@@ -990,6 +1015,15 @@ void Thermo::parse_fields(const std::string &str)
       addfield("Pyz", &Thermo::compute_pyz, FLOAT);
       index_press_vector = add_compute(id_press, VECTOR);
 
+    } else if (word == "bonds") {
+      addfield("Bonds", &Thermo::compute_bonds, BIGINT);
+    } else if (word == "angles") {
+      addfield("Angles", &Thermo::compute_angles, BIGINT);
+    } else if (word == "dihedrals") {
+      addfield("Diheds", &Thermo::compute_dihedrals, BIGINT);
+    } else if (word == "impropers") {
+      addfield("Impros", &Thermo::compute_impropers, BIGINT);
+
     } else if (word == "fmax") {
       addfield("Fmax", &Thermo::compute_fmax, FLOAT);
     } else if (word == "fnorm") {
@@ -1000,19 +1034,6 @@ void Thermo::parse_fields(const std::string &str)
     } else if (word == "ndanger") {
       addfield("Ndanger", &Thermo::compute_ndanger, BIGINT);
 
-    } else if (word == "cella") {
-      addfield("Cella", &Thermo::compute_cella, FLOAT);
-    } else if (word == "cellb") {
-      addfield("Cellb", &Thermo::compute_cellb, FLOAT);
-    } else if (word == "cellc") {
-      addfield("Cellc", &Thermo::compute_cellc, FLOAT);
-    } else if (word == "cellalpha") {
-      addfield("CellAlpha", &Thermo::compute_cellalpha, FLOAT);
-    } else if (word == "cellbeta") {
-      addfield("CellBeta", &Thermo::compute_cellbeta, FLOAT);
-    } else if (word == "cellgamma") {
-      addfield("CellGamma", &Thermo::compute_cellgamma, FLOAT);
-
       // compute value = c_ID, fix value = f_ID, variable value = v_ID
       // count trailing [] and store int arguments
 
@@ -1316,22 +1337,6 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
     compute_atoms();
     dvalue = bivalue;
 
-  } else if (word == "bonds") {
-    compute_bonds();
-    dvalue = bivalue;
-
-  } else if (word == "angles") {
-    compute_angles();
-    dvalue = bivalue;
-
-  } else if (word == "dihedrals") {
-    compute_dihedrals();
-    dvalue = bivalue;
-
-  } else if (word == "impropers") {
-    compute_impropers();
-    dvalue = bivalue;
-
   } else if (word == "temp") {
     check_temp(word);
     compute_temp();
@@ -1412,6 +1417,7 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
     compute_vol();
   else if (word == "density")
     compute_density();
+  
   else if (word == "lx")
     compute_lx();
   else if (word == "ly")
@@ -1439,6 +1445,25 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
   else if (word == "yz")
     compute_yz();
 
+  else if (word == "avecx")
+    compute_avecx();
+  else if (word == "avecy")
+    compute_avecy();
+  else if (word == "avecz")
+    compute_avecz();
+  else if (word == "bvecx")
+    compute_bvecx();
+  else if (word == "bvecy")
+    compute_bvecy();
+  else if (word == "bvecz")
+    compute_bvecz();
+  else if (word == "cvecx")
+    compute_cvecx();
+  else if (word == "cvecy")
+    compute_cvecy();
+  else if (word == "cvecz")
+    compute_cvecz();
+  
   else if (word == "xlat")
     compute_xlat();
   else if (word == "ylat")
@@ -1446,6 +1471,19 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
   else if (word == "zlat")
     compute_zlat();
 
+  else if (word == "cella")
+    compute_cella();
+  else if (word == "cellb")
+    compute_cellb();
+  else if (word == "cellc")
+    compute_cellc();
+  else if (word == "cellalpha")
+    compute_cellalpha();
+  else if (word == "cellbeta")
+    compute_cellbeta();
+  else if (word == "cellgamma")
+    compute_cellgamma();
+
   else if (word == "pxx") {
     check_press_vector(word);
     if (triclinic_general) compute_pxx_triclinic_general();
@@ -1475,9 +1513,24 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
     check_press_vector(word);
     if (triclinic_general) compute_pyz_triclinic_general();
     else compute_pyz();
-  }
 
-  else if (word == "fmax")
+  } else if (word == "bonds") {
+    compute_bonds();
+    dvalue = bivalue;
+
+  } else if (word == "angles") {
+    compute_angles();
+    dvalue = bivalue;
+
+  } else if (word == "dihedrals") {
+    compute_dihedrals();
+    dvalue = bivalue;
+
+  } else if (word == "impropers") {
+    compute_impropers();
+    dvalue = bivalue;
+
+  } else if (word == "fmax")
     compute_fmax();
   else if (word == "fnorm")
     compute_fnorm();
@@ -1490,19 +1543,6 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
     dvalue = bivalue;
   }
 
-  else if (word == "cella")
-    compute_cella();
-  else if (word == "cellb")
-    compute_cellb();
-  else if (word == "cellc")
-    compute_cellc();
-  else if (word == "cellalpha")
-    compute_cellalpha();
-  else if (word == "cellbeta")
-    compute_cellbeta();
-  else if (word == "cellgamma")
-    compute_cellgamma();
-
   else
     return 1;
 
@@ -1774,23 +1814,6 @@ void Thermo::compute_etotal()
 
 /* ---------------------------------------------------------------------- */
 
-void Thermo::compute_ecouple()
-{
-  dvalue = modify->energy_couple();
-}
-
-/* ---------------------------------------------------------------------- */
-
-void Thermo::compute_econserve()
-{
-  compute_etotal();
-  double dvalue_etotal = dvalue;
-  compute_ecouple();
-  dvalue += dvalue_etotal;
-}
-
-/* ---------------------------------------------------------------------- */
-
 void Thermo::compute_evdwl()
 {
   double tmp = 0.0;
@@ -1938,6 +1961,23 @@ void Thermo::compute_enthalpy()
 
 /* ---------------------------------------------------------------------- */
 
+void Thermo::compute_ecouple()
+{
+  dvalue = modify->energy_couple();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_econserve()
+{
+  compute_etotal();
+  double dvalue_etotal = dvalue;
+  compute_ecouple();
+  dvalue += dvalue_etotal;
+}
+
+/* ---------------------------------------------------------------------- */
+
 void Thermo::compute_vol()
 {
   if (domain->dimension == 3)
@@ -2041,6 +2081,67 @@ void Thermo::compute_yz()
 
 /* ---------------------------------------------------------------------- */
 
+void Thermo::compute_avecx()
+{
+  dvalue = domain->avec[0];
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_avecy()
+{
+  dvalue = domain->avec[1];
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_avecz()
+{
+  dvalue = domain->avec[2];
+}
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_bvecx()
+{
+  dvalue = domain->bvec[0];
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_bvecy()
+{
+  dvalue = domain->bvec[1];
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_bvecz()
+{
+  dvalue = domain->bvec[2];
+}
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_cvecx()
+{
+  dvalue = domain->cvec[0];
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_cvecy()
+{
+  dvalue = domain->cvec[1];
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_cvecz()
+{
+  dvalue = domain->cvec[2];
+}
+
+/* ---------------------------------------------------------------------- */
+
 void Thermo::compute_xlat()
 {
   dvalue = domain->lattice->xlattice;
@@ -2062,30 +2163,82 @@ void Thermo::compute_zlat()
 
 /* ---------------------------------------------------------------------- */
 
-void Thermo::compute_bonds()
+void Thermo::compute_cella()
 {
-  bivalue = atom->nbonds;
+  dvalue = domain->xprd;
 }
 
 /* ---------------------------------------------------------------------- */
 
-void Thermo::compute_angles()
+void Thermo::compute_cellb()
 {
-  bivalue = atom->nangles;
+  if (!domain->triclinic)
+    dvalue = domain->yprd;
+  else {
+    double *h = domain->h;
+    dvalue = sqrt(h[1] * h[1] + h[5] * h[5]);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
 
-void Thermo::compute_dihedrals()
+void Thermo::compute_cellc()
 {
-  bivalue = atom->ndihedrals;
+  if (!domain->triclinic)
+    dvalue = domain->zprd;
+  else {
+    double *h = domain->h;
+    dvalue = sqrt(h[2] * h[2] + h[3] * h[3] + h[4] * h[4]);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
 
-void Thermo::compute_impropers()
+void Thermo::compute_cellalpha()
 {
-  bivalue = atom->nimpropers;
+  if (!domain->triclinic)
+    dvalue = 90.0;
+  else {
+
+    // Cos(alpha) = (xy.xz + ly.yz)/(b.c)
+
+    double *h = domain->h;
+    double cosalpha = (h[5] * h[4] + h[1] * h[3]) /
+        sqrt((h[1] * h[1] + h[5] * h[5]) * (h[2] * h[2] + h[3] * h[3] + h[4] * h[4]));
+    dvalue = acos(cosalpha) * 180.0 / MY_PI;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_cellbeta()
+{
+  if (!domain->triclinic)
+    dvalue = 90.0;
+  else {
+
+    // Cos(beta) = xz/c
+
+    double *h = domain->h;
+    double cosbeta = h[4] / sqrt(h[2] * h[2] + h[3] * h[3] + h[4] * h[4]);
+    dvalue = acos(cosbeta) * 180.0 / MY_PI;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_cellgamma()
+{
+  if (!domain->triclinic)
+    dvalue = 90.0;
+  else {
+
+    // Cos(gamma) = xy/b
+
+    double *h = domain->h;
+    double cosgamma = h[5] / sqrt(h[1] * h[1] + h[5] * h[5]);
+    dvalue = acos(cosgamma) * 180.0 / MY_PI;
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -2192,6 +2345,34 @@ void Thermo::compute_pyz_triclinic_general()
 
 /* ---------------------------------------------------------------------- */
 
+void Thermo::compute_bonds()
+{
+  bivalue = atom->nbonds;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_angles()
+{
+  bivalue = atom->nangles;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_dihedrals()
+{
+  bivalue = atom->ndihedrals;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_impropers()
+{
+  bivalue = atom->nimpropers;
+}
+
+/* ---------------------------------------------------------------------- */
+
 void Thermo::compute_fmax()
 {
   double **f = atom->f;
@@ -2235,83 +2416,3 @@ void Thermo::compute_ndanger()
 {
   bivalue = neighbor->ndanger;
 }
-
-/* ---------------------------------------------------------------------- */
-
-void Thermo::compute_cella()
-{
-  dvalue = domain->xprd;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void Thermo::compute_cellb()
-{
-  if (!domain->triclinic)
-    dvalue = domain->yprd;
-  else {
-    double *h = domain->h;
-    dvalue = sqrt(h[1] * h[1] + h[5] * h[5]);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void Thermo::compute_cellc()
-{
-  if (!domain->triclinic)
-    dvalue = domain->zprd;
-  else {
-    double *h = domain->h;
-    dvalue = sqrt(h[2] * h[2] + h[3] * h[3] + h[4] * h[4]);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void Thermo::compute_cellalpha()
-{
-  if (!domain->triclinic)
-    dvalue = 90.0;
-  else {
-
-    // Cos(alpha) = (xy.xz + ly.yz)/(b.c)
-
-    double *h = domain->h;
-    double cosalpha = (h[5] * h[4] + h[1] * h[3]) /
-        sqrt((h[1] * h[1] + h[5] * h[5]) * (h[2] * h[2] + h[3] * h[3] + h[4] * h[4]));
-    dvalue = acos(cosalpha) * 180.0 / MY_PI;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void Thermo::compute_cellbeta()
-{
-  if (!domain->triclinic)
-    dvalue = 90.0;
-  else {
-
-    // Cos(beta) = xz/c
-
-    double *h = domain->h;
-    double cosbeta = h[4] / sqrt(h[2] * h[2] + h[3] * h[3] + h[4] * h[4]);
-    dvalue = acos(cosbeta) * 180.0 / MY_PI;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void Thermo::compute_cellgamma()
-{
-  if (!domain->triclinic)
-    dvalue = 90.0;
-  else {
-
-    // Cos(gamma) = xy/b
-
-    double *h = domain->h;
-    double cosgamma = h[5] / sqrt(h[1] * h[1] + h[5] * h[5]);
-    dvalue = acos(cosgamma) * 180.0 / MY_PI;
-  }
-}
diff --git a/src/thermo.h b/src/thermo.h
index a82d462585..31036f55d3 100644
--- a/src/thermo.h
+++ b/src/thermo.h
@@ -176,6 +176,7 @@ class Thermo : protected Pointers {
 
   void compute_vol();
   void compute_density();
+  
   void compute_lx();
   void compute_ly();
   void compute_lz();
@@ -191,14 +192,26 @@ class Thermo : protected Pointers {
   void compute_xz();
   void compute_yz();
 
+  void compute_avecx();
+  void compute_avecy();
+  void compute_avecz();
+  void compute_bvecx();
+  void compute_bvecy();
+  void compute_bvecz();
+  void compute_cvecx();
+  void compute_cvecy();
+  void compute_cvecz();
+
   void compute_xlat();
   void compute_ylat();
   void compute_zlat();
 
-  void compute_bonds();
-  void compute_angles();
-  void compute_dihedrals();
-  void compute_impropers();
+  void compute_cella();
+  void compute_cellb();
+  void compute_cellc();
+  void compute_cellalpha();
+  void compute_cellbeta();
+  void compute_cellgamma();
 
   void compute_pxx();
   void compute_pyy();
@@ -211,8 +224,13 @@ class Thermo : protected Pointers {
   void compute_pyy_triclinic_general();
   void compute_pzz_triclinic_general();
   void compute_pxy_triclinic_general();
-  void compute_pyz_triclinic_general();
   void compute_pxz_triclinic_general();
+  void compute_pyz_triclinic_general();
+
+  void compute_bonds();
+  void compute_angles();
+  void compute_dihedrals();
+  void compute_impropers();
 
   void compute_fmax();
   void compute_fnorm();
@@ -220,12 +238,6 @@ class Thermo : protected Pointers {
   void compute_nbuild();
   void compute_ndanger();
 
-  void compute_cella();
-  void compute_cellb();
-  void compute_cellc();
-  void compute_cellalpha();
-  void compute_cellbeta();
-  void compute_cellgamma();
 };
 
 }    // namespace LAMMPS_NS

From af88cec22df5ad39e7670a38d4ba35c7fc21769e Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Fri, 5 Apr 2024 15:12:46 -0600
Subject: [PATCH 081/149] relax error check on fixes that produce variable size
 vectors/arrays

---
 src/thermo.cpp   | 20 ++++++++++++--------
 src/variable.cpp | 16 ++++++++++++----
 2 files changed, 24 insertions(+), 12 deletions(-)

diff --git a/src/thermo.cpp b/src/thermo.cpp
index 5ef5eb59b8..128f8573cf 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -1515,15 +1515,16 @@ void Thermo::compute_fix()
   int m = field2index[ifield];
   Fix *fix = fixes[m];
 
-  // check for out-of-range access if vector/array is variable length
-
   if (argindex1[ifield] == 0) {
     dvalue = fix->compute_scalar();
     if (normflag && fix->extscalar) dvalue /= natoms;
   } else if (argindex2[ifield] == 0) {
-    if (fix->size_vector_variable && argindex1[ifield] > fix->size_vector)
-      error->all(FLERR, "Thermo fix vector is accessed out-of-range");
-    dvalue = fix->compute_vector(argindex1[ifield] - 1);
+
+    // if index exceeds variable vector length, use a zero value
+    // this can be useful if vector length is not known a priori
+
+    if (fix->size_vector_variable && argindex1[ifield] > fix->size_vector) dvalue = 0.0;
+    else dvalue = fix->compute_vector(argindex1[ifield] - 1);
     if (normflag) {
       if (fix->extvector == 0)
         return;
@@ -1533,9 +1534,12 @@ void Thermo::compute_fix()
         dvalue /= natoms;
     }
   } else {
-    if (fix->size_array_rows_variable && argindex1[ifield] > fix->size_array_rows)
-      error->all(FLERR, "Thermo fix array is accessed out-of-range");
-    dvalue = fix->compute_array(argindex1[ifield] - 1, argindex2[ifield] - 1);
+
+    // if index exceeds variable array rows, use a zero value
+    // this can be useful if array size is not known a priori
+
+    if (fix->size_array_rows_variable && argindex1[ifield] > fix->size_array_rows) dvalue = 0.0;
+    else dvalue = fix->compute_array(argindex1[ifield] - 1, argindex2[ifield] - 1);
     if (normflag && fix->extarray) dvalue /= natoms;
   }
 }
diff --git a/src/variable.cpp b/src/variable.cpp
index c99e4a4761..896b193313 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -1807,12 +1807,16 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
 
             if (!fix->vector_flag)
               print_var_error(FLERR,"Mismatched fix in variable formula",ivar);
-            if (index1 > fix->size_vector)
+            if (index1 > fix->size_vector && fix->size_vector_variable == 0)
               print_var_error(FLERR,"Variable formula fix vector is accessed out-of-range",ivar,0);
             if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
               print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar);
 
-            value1 = fix->compute_vector(index1-1);
+            // if index exceeds variable vector length, use a zero value
+            // this can be useful if vector length is not known a priori
+
+            if (fix->size_vector_variable && index1 > fix->size_vector) value1 = 0.0;
+            else value1 = fix->compute_vector(index1-1);
             argstack[nargstack++] = value1;
 
           // f_ID[i][j] = scalar from global array
@@ -1821,14 +1825,18 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
 
             if (!fix->array_flag)
               print_var_error(FLERR,"Mismatched fix in variable formula",ivar);
-            if (index1 > fix->size_array_rows)
+            if (index1 > fix->size_array_rows && fix->size_array_rows_variable == 0)
               print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar,0);
             if (index2 > fix->size_array_cols)
               print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar,0);
             if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
               print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar);
 
-            value1 = fix->compute_array(index1-1,index2-1);
+            // if index exceeds variable array rows, use a zero value
+            // this can be useful if array size is not known a priori
+
+            if (fix->size_array_rows_variable && index1 > fix->size_array_rows) value1 = 0.0;
+            else value1 = fix->compute_array(index1-1,index2-1);
             argstack[nargstack++] = value1;
 
           // F_ID[i] = scalar element of per-atom vector, note uppercase "F"

From 7122a85c0be09cc86665fecb8a3d1ce67361d362 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Fri, 5 Apr 2024 15:43:54 -0600
Subject: [PATCH 082/149] remove some debug info

---
 doc/src/Howto_triclinic.rst |  8 ++++----
 src/domain.cpp              | 22 ----------------------
 2 files changed, 4 insertions(+), 26 deletions(-)

diff --git a/doc/src/Howto_triclinic.rst b/doc/src/Howto_triclinic.rst
index 9af941e4a6..d74243c888 100644
--- a/doc/src/Howto_triclinic.rst
+++ b/doc/src/Howto_triclinic.rst
@@ -98,13 +98,13 @@ keywords for outputting the various parameters that define the size
 and shape of orthogonal, restricted triclinic, and general triclinic
 simulation boxes.
 
-For orthogonal boxes there these are the 6 thermo keywords
-(xlo,ylo,zlo) and (xhi,yhi,zhi).
+For orthogonal boxes there 6 thermo keywords (xlo,ylo,zlo) and
+(xhi,yhi,zhi).
 
-For restricted triclinic boxes these are the 9 thermo keywords for
+For restricted triclinic boxes there are 9 thermo keywords for
 (xlo,ylo,zlo), (xhi,yhi,zhi), and the (xy,xz,yz) tilt factors.
 
-For general triclinic boxes these are the 12 thermo keywords for
+For general triclinic boxes there are 12 thermo keywords for
 (xlo,ylo,zhi) and the components of the **A**, **B**, **C** edge
 vectors, namely (avecx,avecy,avecz), (bvecx,bvecy,bvecz), and
 (cvecx,cvecy,cvecz),
diff --git a/src/domain.cpp b/src/domain.cpp
index adc85b68b9..4e00144f57 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -598,28 +598,6 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
   xy = bprime[0];
   xz = cprime[0];
   yz = cprime[1];
-
-  // debug
-
-  /*
-  printf("Theta1: %g\n",theta1);
-  printf("Rotvec1: %g %g %g\n",rot1[0],rot1[1],rot1[2]);
-  printf("Theta2: %g\n",theta2);
-  printf("Rotvec2: %g %g %g\n",xaxis[0],xaxis[1],xaxis[2]);
-  printf("Quat: %g %g %g %g\n",
-         quat_single[0],quat_single[1],quat_single[2],quat_single[3]);
-  double angle = 2.0*acos(quat_single[0]);
-  printf("Theta: %g\n",angle);
-  printf("Rotvec: %g %g %g\n",
-         quat_single[1]/sin(0.5*angle),quat_single[2]/sin(0.5*angle),
-         quat_single[3]/sin(0.5*angle));
-  printf("Aprime: %g %g %g\n",aprime[0],aprime[1],aprime[2]);
-  printf("Bprime: %g %g %g\n",bprime[0],bprime[1],bprime[2]);
-  printf("Cprime: %g %g %g\n",cprime[0],cprime[1],cprime[2]);
-  printf("Length A: %g %g\n",MathExtra::len3(avec),MathExtra::len3(aprime));
-  printf("Length B: %g %g\n",MathExtra::len3(bvec),MathExtra::len3(bprime));
-  printf("Length C: %g %g\n",MathExtra::len3(cvec),MathExtra::len3(cprime));
-  */
 }
 
 /* ----------------------------------------------------------------------

From 0f5221a485d840713205b309e26c5e7a98364028 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Fri, 5 Apr 2024 15:55:13 -0600
Subject: [PATCH 083/149] Improve Kokkos sorting

---
 src/KOKKOS/atom_kokkos.cpp     |  4 +--
 src/KOKKOS/atom_kokkos.h       |  5 ----
 src/KOKKOS/atom_map_kokkos.cpp | 48 +++++-----------------------------
 src/KOKKOS/comm_kokkos.cpp     | 11 ++------
 4 files changed, 10 insertions(+), 58 deletions(-)

diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp
index b1a066f165..6707deddd5 100644
--- a/src/KOKKOS/atom_kokkos.cpp
+++ b/src/KOKKOS/atom_kokkos.cpp
@@ -31,9 +31,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-AtomKokkos::AtomKokkos(LAMMPS *lmp) : Atom(lmp),
-mapBinner(1, 0.0, 1.0), // no default constructor, these values are not used
-mapSorter(d_tag_sorted, 0, 1, mapBinner, true)
+AtomKokkos::AtomKokkos(LAMMPS *lmp) : Atom(lmp)
 {
   avecKK = nullptr;
 
diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h
index 652e6c2191..d6c32624f3 100644
--- a/src/KOKKOS/atom_kokkos.h
+++ b/src/KOKKOS/atom_kokkos.h
@@ -101,11 +101,6 @@ class AtomKokkos : public Atom {
   DAT::t_tagint_scalar d_tag_min,d_tag_max;
   HAT::t_tagint_scalar h_tag_min,h_tag_max;
 
-  using MapKeyViewType = decltype(d_tag_sorted);
-  using BinOpMap = Kokkos::BinOp1D<MapKeyViewType>;
-  BinOpMap mapBinner;
-  Kokkos::BinSort<MapKeyViewType, BinOpMap> mapSorter;
-
   class AtomVecKokkos* avecKK;
 
   // map lookup function inlined for efficiency
diff --git a/src/KOKKOS/atom_map_kokkos.cpp b/src/KOKKOS/atom_map_kokkos.cpp
index 8203e1e6a2..ca493ea04d 100644
--- a/src/KOKKOS/atom_map_kokkos.cpp
+++ b/src/KOKKOS/atom_map_kokkos.cpp
@@ -197,59 +197,25 @@ void AtomKokkos::map_set_device()
 
   int nmax = atom->nmax;
 
-  int realloc_flag = 0;
   if (!d_tag_sorted.data() || (int)d_tag_sorted.extent(0) < nmax) {
     MemKK::realloc_kokkos(d_tag_sorted,"atom:tag_sorted",nmax);
     MemKK::realloc_kokkos(d_i_sorted,"atom:i_sorted",nmax);
-    realloc_flag = 1;
   }
 
-  h_tag_min() = MAXTAGINT;
-  h_tag_max() = 0;
+  // sort by tag
 
-  Kokkos::deep_copy(d_tag_min_max,h_tag_min_max);
-
-  auto l_tag_sorted = d_tag_sorted;
-  auto l_i_sorted = d_i_sorted;
-  auto l_tag_min = d_tag_min;
-  auto l_tag_max = d_tag_max;
+  auto l_tag_sorted = Kokkos::subview(d_tag_sorted,std::make_pair(0,nall));
+  auto l_i_sorted = Kokkos::subview(d_i_sorted,std::make_pair(0,nall));
+  auto l_tag_small = Kokkos::subview(d_tag,std::make_pair(0,nall));
   int map_style_array = (map_style == MAP_ARRAY);
 
   Kokkos::parallel_for(nall, LAMMPS_LAMBDA(int i) {
     l_i_sorted(i) = i;
-    tagint tag_i = d_tag(i);
-    l_tag_sorted(i) = tag_i;
-    Kokkos::atomic_min(&l_tag_min(),tag_i);
-    Kokkos::atomic_max(&l_tag_max(),tag_i);
+    l_tag_sorted(i) = d_tag(i);
   });
 
-  Kokkos::deep_copy(h_tag_min_max,d_tag_min_max);
-
-  tagint min = h_tag_min();
-  tagint max = h_tag_max();
-
-  using MapKeyViewType = decltype(d_tag_sorted);
-  using BinOpMap = Kokkos::BinOp1D<MapKeyViewType>;
-
-  mapBinner = BinOpMap(nall, min, max);
-
-  if (realloc_flag) {
-    mapSorter = Kokkos::BinSort<MapKeyViewType, BinOpMap>(d_tag_sorted, 0, nall, mapBinner, true);
-    MemKK::realloc_kokkos(mapSorter.bin_count_atomic,"Kokkos::SortImpl::BinSortFunctor::bin_count",nmax+1);
-    Kokkos::deep_copy(mapSorter.bin_count_atomic,0);
-    mapSorter.bin_count_const = mapSorter.bin_count_atomic;
-    MemKK::realloc_kokkos(mapSorter.bin_offsets,"Kokkos::SortImpl::BinSortFunctor::bin_offsets",nmax+1);
-    MemKK::realloc_kokkos(mapSorter.sort_order,"Kokkos::SortImpl::BinSortFunctor::sort_order",nmax);
-  } else {
-    Kokkos::deep_copy(mapSorter.bin_count_atomic,0);
-    mapSorter.bin_op = mapBinner;
-    mapSorter.range_begin = 0;
-    mapSorter.range_end = nall;
-  }
-
-  mapSorter.create_permute_vector(LMPDeviceType());
-  mapSorter.sort(LMPDeviceType(), d_tag_sorted, 0, nall);
-  mapSorter.sort(LMPDeviceType(), d_i_sorted, 0, nall);
+  Kokkos::Experimental::sort_by_key(LMPDeviceType(), l_tag_small, l_i_sorted);
+  Kokkos::sort(LMPDeviceType(),l_tag_sorted);
 
   auto d_map_array = k_map_array.d_view;
   auto d_map_hash = k_map_hash.d_view;
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 2425857d61..8f821c3036 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -880,15 +880,8 @@ void CommKokkos::exchange_device()
 
       // sort exchange_sendlist
 
-      auto d_exchange_sendlist = k_exchange_sendlist.view<DeviceType>();
-      using KeyViewType = decltype(d_exchange_sendlist);
-      using BinOp = Kokkos::BinOp1D<KeyViewType>;
-
-      BinOp binner(count, 0, nlocal);
-      Kokkos::BinSort<KeyViewType, BinOp> Sorter(d_exchange_sendlist, 0, count, binner, true);
-      Sorter.create_permute_vector(DeviceType());
-      Sorter.sort(DeviceType(), d_exchange_sendlist, 0, count);
-
+      auto d_exchange_sendlist = Kokkos::subview(k_exchange_sendlist.view<DeviceType>(),std::make_pair(0,count));
+      Kokkos::sort(DeviceType(), d_exchange_sendlist);
       k_exchange_sendlist.sync<LMPHostType>();
 
       // when atom is deleted, fill it in with last atom

From 1a019889f2f811d490b3d4a4281414b9be6a7991 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Fri, 5 Apr 2024 16:22:54 -0600
Subject: [PATCH 084/149] more doc page and thermo edge vector modifications

---
 doc/src/thermo_modify.rst | 10 +++++-----
 doc/src/thermo_style.rst  | 23 ++++++++++++++---------
 src/domain.cpp            |  3 ---
 src/thermo.cpp            | 36 +++++++++++++++++++++++++++---------
 4 files changed, 46 insertions(+), 26 deletions(-)

diff --git a/doc/src/thermo_modify.rst b/doc/src/thermo_modify.rst
index 72f36b1198..5eadf2fa10 100644
--- a/doc/src/thermo_modify.rst
+++ b/doc/src/thermo_modify.rst
@@ -247,11 +247,11 @@ was created as a general triclinic box.  See the :doc:`Howto_triclinic
 <Howto_triclinic>` doc page for a detailed explanation of orthogonal,
 restricted triclinic, and general triclinic simulation boxes.
 
-If this keyword is used, the output of pressure tensor components for
-the system is affected.  These components are specified by the
-*pxx,pyy,pzz,pxy,pxz,pyz* keywords of the :doc:`thermo_style
-<thermo_style>` command.  See the :doc:`thermo_style <thermo_style>`
-doc page for details.
+If this keyword is used, the output of the simulation box edge vectors
+and the pressure tensor components for the system are affected.  These
+are specified by the *avec,bvec,cvec* and *pxx,pyy,pzz,pxy,pxz,pyz*
+keywords of the :doc:`thermo_style <thermo_style>` command.  See the
+:doc:`thermo_style <thermo_style>` doc page for details.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/thermo_style.rst b/doc/src/thermo_style.rst
index cdb39fe8a5..b16b2d26cb 100644
--- a/doc/src/thermo_style.rst
+++ b/doc/src/thermo_style.rst
@@ -74,9 +74,9 @@ Syntax
            density = mass density of system
            xlo,xhi,ylo,yhi,zlo,zhi = box boundaries
            xy,xz,yz = box tilt for restricted triclinic (non-orthogonal) simulation boxes
-           avecx,avecy,avecz = components of edge vector A for general triclinic simulation boxes
-           bvecx,bvecy,bvecz = components of edge vector B for general triclinic simulation boxes
-           cvecx,cvecy,cvecz = components of edge vector C for general triclinic simulation boxes
+           avecx,avecy,avecz = components of edge vector A of the simulation box
+           bvecx,bvecy,bvecz = components of edge vector B of the simulation box
+           cvecx,cvecy,cvecz = components of edge vector C of the simulation box
            lx,ly,lz = box lengths in x,y,z
            xlat,ylat,zlat = lattice spacings as calculated by :doc:`lattice <lattice>` command
            cella,cellb,cellc = periodic cell lattice constants a,b,c
@@ -352,8 +352,14 @@ They are the same for restricted and general triclinic boxes.
 
 The *avecx*, *avecy*, *avecz*, *bvecx*, *bvecy*, *bvecz*, *cvecx*,
 *cvecy*, *cvecz* are the components of the 3 edge vectors of the
-current general triclinic box.  They are only non-zero if a general
-triclinic box was defined when the simultion box was created.
+current general simulation box.  If it is an orthogonal box the
+vectors are along the x, y, z coordinate axes.  If it is a restricted
+triclinic box, the **A** vector is along the x axis, the **B** vector
+is in the xy plane with a +y coordinate, and the **C** vector has a +z
+coordinate, as explained on the :doc:`Howto_triclinic
+<Howto_triclinic>` doc page.  If the :doc:`thermo_modify
+triclinic/general <thermo_modify>` option is set then they are the
+**A**, **B**, **C** vector which define the general triclinic box.
 
 The *cella*, *cellb*, *cellc*, *cellalpha*, *cellbeta*, *cellgamma*
 keywords correspond to the usual crystallographic quantities that
@@ -369,10 +375,9 @@ pressure <compute_pressure>` command doc page for details of how it is
 calculated.
 
 If the :doc:`thermo_modify triclinic/general <thermo_modify>` option
-is set and the simulation box was created as a general triclinic box,
-then the 6 components will be output as values consistent with the
-orientation of the general triclinic box relative to the standard xyz
-coordinate axes.  If this keyword is not used, the values will be
+is set then the 6 components will be output as values consistent with
+the orientation of the general triclinic box relative to the standard
+xyz coordinate axes.  If this keyword is not used, the values will be
 consistent with the orientation of the restricted triclinic box (which
 aligns with the xyz coordinate axes).  As explained on the
 :doc:`Howto_triclinic <Howto_triclinic>` doc page, even if the
diff --git a/src/domain.cpp b/src/domain.cpp
index 6b91932dca..ee4819dc60 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -87,9 +87,6 @@ Domain::Domain(LAMMPS *lmp) : Pointers(lmp)
   boxlo[0] = boxlo[1] = boxlo[2] = -0.5;
   boxhi[0] = boxhi[1] = boxhi[2] = 0.5;
   xy = xz = yz = 0.0;
-  avec[0] = avec[1] = avec[2] = 0.0;
-  bvec[0] = bvec[1] = bvec[2] = 0.0;
-  cvec[0] = cvec[1] = cvec[2] = 0.0;
   
   h[3] = h[4] = h[5] = 0.0;
   h_inv[3] = h_inv[4] = h_inv[5] = 0.0;
diff --git a/src/thermo.cpp b/src/thermo.cpp
index 4ba29bbc73..fa03127264 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -2083,61 +2083,79 @@ void Thermo::compute_yz()
 
 void Thermo::compute_avecx()
 {
-  dvalue = domain->avec[0];
+  if (!domain->triclinic) dvalue = domain->xprd;
+  else if (triclinic_general) dvalue = domain->avec[0];
+  else dvalue = domain->xprd;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void Thermo::compute_avecy()
 {
-  dvalue = domain->avec[1];
+  if (!domain->triclinic) dvalue = 0.0;
+  else if (triclinic_general) dvalue = domain->avec[1];
+  else dvalue = 0.0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void Thermo::compute_avecz()
 {
-  dvalue = domain->avec[2];
+  if (!domain->triclinic) dvalue = 0.0;
+  else if (triclinic_general) dvalue = domain->avec[2];
+  else dvalue = 0.0;
 }
 /* ---------------------------------------------------------------------- */
 
 void Thermo::compute_bvecx()
 {
-  dvalue = domain->bvec[0];
+  if (!domain->triclinic) dvalue = 0.0;
+  else if (triclinic_general) dvalue = domain->bvec[0];
+  else dvalue = domain->xy;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void Thermo::compute_bvecy()
 {
-  dvalue = domain->bvec[1];
+  if (!domain->triclinic) dvalue = domain->yprd;
+  else if (triclinic_general) dvalue = domain->bvec[1];
+  else dvalue = domain->yprd;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void Thermo::compute_bvecz()
 {
-  dvalue = domain->bvec[2];
+  if (!domain->triclinic) dvalue = 0.0;
+  else if (triclinic_general) dvalue = domain->bvec[2];
+  else dvalue = 0.0;
 }
 /* ---------------------------------------------------------------------- */
 
 void Thermo::compute_cvecx()
 {
-  dvalue = domain->cvec[0];
+  if (!domain->triclinic) dvalue = 0.0;
+  else if (triclinic_general) dvalue = domain->cvec[0];
+  else dvalue = domain->xz;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void Thermo::compute_cvecy()
 {
-  dvalue = domain->cvec[1];
+  if (!domain->triclinic) dvalue = 0.0;
+  else if (triclinic_general) dvalue = domain->cvec[1];
+  else dvalue = domain->yz;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void Thermo::compute_cvecz()
 {
-  dvalue = domain->cvec[2];
+  if (!domain->triclinic) dvalue = domain->zprd;
+  else if (triclinic_general) dvalue = domain->cvec[2];
+  else dvalue = domain->zprd;
 }
 
 /* ---------------------------------------------------------------------- */

From c2b91ccc8a63fe78f25f34ddfad6e65442769bdf Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Mon, 8 Apr 2024 10:43:20 -0600
Subject: [PATCH 085/149] better documention and error checking for 2d general
 triclinic

---
 doc/src/Howto_2d.rst        | 90 ++++++++++++++++++++++++++++++-------
 doc/src/Howto_triclinic.rst |  5 +--
 doc/src/create_atoms.rst    | 27 ++++++-----
 doc/src/create_box.rst      | 51 ++++++++++-----------
 doc/src/lattice.rst         | 23 ++++++----
 doc/src/read_data.rst       | 25 +++++++----
 src/create_box.cpp          | 10 ++---
 src/domain.cpp              |  6 +--
 src/lattice.cpp             | 26 ++++++-----
 src/read_data.cpp           |  2 +-
 10 files changed, 170 insertions(+), 95 deletions(-)

diff --git a/doc/src/Howto_2d.rst b/doc/src/Howto_2d.rst
index 8bce7000bd..76f583fd46 100644
--- a/doc/src/Howto_2d.rst
+++ b/doc/src/Howto_2d.rst
@@ -8,25 +8,85 @@ simulation.  The default is 3d.
 A 2d simulation box must be periodic in z as set by the :doc:`boundary
 <boundary>` command.  This is the default.
 
-If using the :doc:`create_box <create_box>` command, you must define a
-simulation box which straddles z = 0.0 in the z dimension since all
-the atoms will have a z coordinate of zero.  Typically the width of
-box in the z dimension should be narrow, e.g. -0.5 to 0.5, but that is
-not required.  Example are:
+Simulation boxes in LAMMPS can be either orthogonal or triclinic in
+shape.  Orthogonal boxes in 2d are a rectangle with 4 edges that are
+each perpendicular to either the x or y coordinate axes.  Triclinic
+boxes in 2d are a parallelogram with opposite pairs of faces parallel
+to each other.  LAMMPS supports two forms of triclinic boxes,
+restricted and general, which for 2d differ in how the box is oriented
+with respect to the xy coordinate axes.  See the :doc:`Howto triclinic
+<Howto_triclinic>` for a detailed description of all 3 kinds of
+simulation boxes.
+
+Here are examples of using the :doc:`create_box <create_box>` command
+to define the simulation box for a 2d system.
 
 .. code-block:: LAMMPS
 
-   create_box 1 -10 10 0 10 -0.5 0.5
-   create_box 1 -10 10 0 10 -0.25 0.25
+   # 2d orthogonal box using a block-style region
+   region mybox block -10 10 0 10 -0.5 0.5
+   create_box 1 mybox
 
-Likewise, if using the :doc:`read_data <read_data>` command to define
-the simulation box and read in a data file of atom coordinates, the
-default "zlo zhi" values are -0.5 0.5 for 2d simulations.  If the data
-file includes that header keyword the zlo/zhi values must straddle z =
-0.0.  Also, the z coord for each atom listed in the file must be 0.0.
-A value within epsilon of zero is also allowed in case the data file
-was generated by another program with finite precision, in which case
-the z coord for the atom will be set to 0.0.
+   # 2d restricted triclinic box using a prism-style region with only xy tilt
+   region mybox prism 0 10 0 10 -0.5 0.5 2.0 0.0 0.0
+   create_box 1 mybox
+
+   # 2d general triclinic box using a primitive cell for a 2d hex lattice
+   lattice       custom 1.0 a1 1.0 0.0 0.0 a2 0.5 0.86602540378 0.0 &
+                 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 triclinic/general
+   create_box    1 NULL 0 5 0 5 -0.5 0.5
+
+Note that for 2d orthogonal or restricted triclinic boxes, the box has
+a 3rd dimension which must straddle z = 0.0 in the z dimension.
+Typically the width of box in the z dimension should be narrow,
+e.g. -0.5 to 0.5, but that is not required.  For a 2d general
+triclinic box, the *a3* vector defined by the :doc:`lattice <lattice>`
+command must be (0.0,0.0,1.0), which is its default value.  Also the
+*clo* and *chi* arguments of the :doc:`create_box <create_box>`
+command must be -0.5 and 0.5.
+
+Here are examples of using the :doc:`read_data <read_data>` command
+to define the simulation box for a 2d system via keywords in the
+header section of the data file.  These are the same boxes as the examples
+for the :doc:`create_box <create_box>` command
+
+.. code-block:: LAMMPS
+
+   # 2d orthogonal box
+   -10 10   xlo xhi
+   0 10     ylo yhi
+   -0.5 0.5 zlo zhi       # this is the default, so no need to specify
+
+   # 2d restricted triclinic box with only xy tilt
+   -10 10   xlo xhi
+   0 10     ylo yhi
+   -0.5 0.5 zlo zhi       # this is the default, so no need to specify
+   2.0 0.0 0.0 xy xz yz
+
+   # 3d general triclinic box using a primitive cell for a 2d hex lattice
+   5 0 0              avec
+   2.5 4.3301270189 0 bvec
+   0 0 1              cvec           # this is the default, so no need to specify
+   0 0 -0.5           abc origin     # this is the default for 2d, so no need to specify
+
+Note that for 2d orthogonal or restricted triclinic boxes, the box has
+a 3rd dimension specified by the *zlo zhi* values, which must straddle
+z = 0.0.  Typically the width of box in the z dimension should be
+narrow, e.g. -0.5 to 0.5, but that is not required.  For a 2d general
+triclinic box, the z component of *avec* and *bvec* must be zero, and
+*cvec* must be (0,0,1), which is the default.  The z component of *abc
+origin* must also be -0.5, which is the default.
+                
+If using the :doc:`create_atoms <create_atoms>` command to create
+atoms in the 2d simulation box, all the z coordinates of created atoms
+will be zero.
+
+If using the :doc:`read_data <read_data>` command to read in a data
+file of atom coordinates for a 2d system, the z coordinates of all
+atoms should be zero.  A value within epsilon of zero is also allowed
+in case the data file was generated by another program with finite
+numeric precision, in which case the z coord for the atom will be set
+to zero.
 
 Use the :doc:`fix enforce2d <fix_enforce2d>` command as the last fix
 defined in the input script.  It ensures that the z-components of
diff --git a/doc/src/Howto_triclinic.rst b/doc/src/Howto_triclinic.rst
index d74243c888..3529579d65 100644
--- a/doc/src/Howto_triclinic.rst
+++ b/doc/src/Howto_triclinic.rst
@@ -175,11 +175,10 @@ This is the list of commands which have general triclinic options:
 * :doc:`read_data <read_data>` - read a data file for a general triclinic system
 * :doc:`write_data <write_data>` - write a data file for a general triclinic system
 * :doc:`dump atom, dump custom <dump>` - output dump snapshots in general triclinic format
-* :doc:`dump_modify <dump_modify>` - toggle a dump file between restricted and general triclinic format
+* :doc:`dump_modify triclinic/general <dump_modify>` - select general triclinic format for dump output
 * :doc:`thermo_style <thermo_style>` - output the pressure tensor in
   general triclinic format
-* :doc:`thermo_modify <thermo_modify>` - toggle thermo-style output
-  between restricted and general triclinic format
+* :doc:`thermo_modify triclinic/general <thermo_modify>` - select general triclinic format for thermo output
 * :doc:`read_restart <read_restart>` - read a restart file for a general triclinic system
 * :doc:`write_restart <read_restart>` - write a restart file for a general triclinic system
 
diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst
index be2cfab665..7935c676ef 100644
--- a/doc/src/create_atoms.rst
+++ b/doc/src/create_atoms.rst
@@ -171,25 +171,28 @@ a simulation box which replicates that unit cell along each of the
    input to LAMMPS.  However, as explained on the
    :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
    LAMMPS only uses restricted triclinic simulation boxes.  This means
-   the box created by the :doc:`create_box <create_box>` command and
-   the atoms with their per-atom information (e.g. coordinates,
-   velocities) created by this command are converted (rotated) from
-   general to restricted triclinic form when the two commands are
+   the box created by the :doc:`create_box <create_box>` command as
+   well as the atoms created by this command with their per-atom
+   information (e.g. coordinates, velocities) are converted (rotated)
+   from general to restricted triclinic form when the two commands are
    invoked.  The <Howto_triclinic>` doc page also discusses other
    LAMMPS commands which can input/output general triclinic
    representations of the simulation box and per-atom data.
 
 The *box* style will fill the entire general triclinic box with
-particles on the lattice, as explained above.  The *region* style also
-operates as explained above, but the check for particles inside the
-region is performed *after* the particle coordinates have been
-converted to the restricted triclinic box.  This means the region must
-also be defined with respect to the restricted triclinic box, not the
-general triclinic box.
+particles on the lattice, as explained above.
+
+.. note::
+
+    The *region* style also operates as explained above, but the check
+    for particles inside the region is performed *after* the particle
+    coordinates have been converted to the restricted triclinic box.
+    This means the region must also be defined with respect to the
+    restricted triclinic box, not the general triclinic box.
 
 If the simulation box is general triclinic, the *single*, *random*,
-and *mesh* styles described next operate on the box after it has been
-converted to restricted triclinic.  So all the settings for those
+and *mesh* styles described next operate on the box *after* it has
+been converted to restricted triclinic.  So all the settings for those
 styles should be made in that context.
 
 ----------
diff --git a/doc/src/create_box.rst b/doc/src/create_box.rst
index e7f76f075a..062fa2b360 100644
--- a/doc/src/create_box.rst
+++ b/doc/src/create_box.rst
@@ -42,13 +42,13 @@ Examples
 
    # 2d general triclinic box using primitive cell for 2d hex lattice
    lattice       custom 1.0 a1 1.0 0.0 0.0 a2 0.5 0.86602540378 0.0 &
-                 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0
+                 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 triclinic/general
    create_box    1 NULL 0 5 0 5 -0.5 0.5
 
 .. code-block:: LAMMPS
 
    # 3d general triclinic box using primitive cell for 3d fcc lattice
-   lattice custom 1.0 a2 0.0 0.5 0.5 a1 0.5 0.0 0.5 a3 0.5 0.5 0.0 basis 0.0 0.0 0.0
+   lattice custom 1.0 a2 0.0 0.5 0.5 a1 0.5 0.0 0.5 a3 0.5 0.5 0.0 basis 0.0 0.0 0.0 triclinic/general
    create box 1 NULL -5 5 -10 10 0 20
 
 Description
@@ -164,13 +164,13 @@ using the :doc:`change box <change_box>` command with its *ortho* and
 
 ----------
 
-As noted above, general triclinic boxes in LAMMPS allow for arbitrary
-edge vectors **A**, **B**, **C**.  The only restrictions are that the
-three vectors be distinct, non-zero, and not co-planar.  They must
-also define a right-handed system such that (**A** x **B**) points in
-the direction of **C**.  Note that a left-handed system can be
-converted to a right-handed system by simply swapping the order of any
-pair of the **A**, **B**, **C** vectors.
+As noted above, general triclinic boxes in LAMMPS allow the box to
+have arbitrary edge vectors **A**, **B**, **C**.  The only
+restrictions are that the three vectors be distinct, non-zero, and not
+co-planar.  They must also define a right-handed system such that
+(**A** x **B**) points in the direction of **C**.  Note that a
+left-handed system can be converted to a right-handed system by simply
+swapping the order of any pair of the **A**, **B**, **C** vectors.
 
 To create a general triclinic boxes, the region is specified as NULL
 and the next 6 parameters (alo,ahi,blo,bhi,clo,chi) define the three
@@ -189,10 +189,7 @@ vectors and origin of the general triclinic box as:
 * **C** = (chi-clo) * *a3*
 * origin = (alo*a1 + blo*a2 + clo*a3)
 
-For 2d general triclinic boxes, **C** = (0,0,1) is required, and the
-z-component of the simulation box origin must be -0.5.  The easy way
-to do this is to specify clo = -0.5 and chi = 0.5 and use the
-:doc:`lattice <lattice>` command default for a3 = (0,0,1).
+For 2d general triclinic boxes, clo = -0.5 and chi = 0.5 is required.
 
 .. note::
 
@@ -214,27 +211,27 @@ to do this is to specify clo = -0.5 and chi = 0.5 and use the
 
 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, 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
+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
-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>`.
+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
-script uses the bond/types and extra/bond/per/atom keywords to allow
-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.
+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 one special bond (allowed by
+default), an extra/special/per/atom keyword would also need to be
+specified.
 
 ----------
 
diff --git a/doc/src/lattice.rst b/doc/src/lattice.rst
index ad5ab364bd..99d954e43d 100644
--- a/doc/src/lattice.rst
+++ b/doc/src/lattice.rst
@@ -34,7 +34,7 @@ Syntax
          x,y,z = primitive vector components that define unit cell
        *basis* values = x y z
          x,y,z = fractional coords of a basis atom (0 <= x,y,z < 1)
-       *triclinic/general* values = no values, assume lattice tiles
+       *triclinic/general* values = no values
 
 Examples
 """"""""
@@ -172,18 +172,21 @@ The *origin* option specifies how the unit cell will be shifted or
 translated when mapping it into the simulation box.  The x,y,z values
 are fractional values (0.0 <= x,y,z < 1.0) meaning shift the lattice
 by a fraction of the lattice spacing in each dimension.  The meaning
-of "lattice spacing" is discussed below.
+of "lattice spacing" is discussed below.  For 2d simulations, the
+*origin* z value must be 0.0.
 
 The *orient* option specifies how the unit cell will be rotated when
 mapping it into the simulation box.  The *dim* argument is one of the
 3 coordinate axes in the simulation box.  The other 3 arguments are
 the crystallographic direction in the lattice that you want to orient
 along that axis, specified as integers.  E.g. "orient x 2 1 0" means
-the x-axis in the simulation box will be the [210] lattice
-direction, and similarly for y and z.  The 3 lattice directions you
-specify do not have to be unit vectors, but they must be mutually
-orthogonal and obey the right-hand rule, i.e. (X cross Y) points in
-the Z direction.
+the x-axis in the simulation box will be the [210] lattice direction,
+and similarly for y and z.  The 3 lattice directions you specify do
+not have to be unit vectors, but they must be mutually orthogonal and
+obey the right-hand rule, i.e. (X cross Y) points in the Z direction.
+For 2d simulations, the *orient* x and y vectors must define 0 for
+their 3rd component.  Similarly the *orient* z vector must define 0
+for its 1st and 2nd components.
 
 .. note::
 
@@ -211,10 +214,12 @@ and not co-planar.  In addition, they must define a right-handed
 system, such that (*a1* cross *a2*) points in the direction of *a3*.
 Note that a left-handed system can be converted to a right-handed
 system by simply swapping the order of any pair of the *a1*, *a2*,
-*a3* vectors.
+*a3* vectors.  For 2d simulations, the *a3* vector must be specified
+as (0.0,0.0,1.0), which is its default value.
 
 If this option is used, the *origin* and *orient* settings must have
-their default values.
+their default values.  Namely (0.0,0.0,0.0) for the *origin* and
+(100), (010), (001) for the *orient* vectors.
 
 The :doc:`create_box <create_box>` command can be used to create a
 general triclinic box that replicates the *a1*, *a2*, *a3* unit cell
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index 951f583913..8dce9a5bcd 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -385,11 +385,18 @@ changed by the :doc:`balance <balance>` or :doc:`fix balance
 
 For an orthogonal box, only the *xlo xhi*, *ylo yhi*, *zlo zhi*
 keywords are used.  They define the extent of the simulation box in
-each dimension.  The origin (lower left corner) of the orthogonal box
-is at (xlo,ylo,zlo).  The default values for these 3 keywords are -0.5
-and 0.5 for each lo/hi pair.  For a 2d simulation, the zlo and zhi
-values must straddle zero.  The default zlo/zhi values do this, so
-that keyword is not needed in 2d.
+each dimension so that the resulting edge vectors of an orthogonal box
+are:
+
+* **A** = (xhi-xlo,0,0)
+* **B** = (0,yhi-ylo,0)
+* **C** = (0,0,zhi-zlo)
+
+The origin (lower left corner) of the orthogonal box is at
+(xlo,ylo,zlo).  The default values for these 3 keywords are -0.5 and
+0.5 for each lo/hi pair.  For a 2d simulation, the zlo and zhi values
+must straddle zero.  The default zlo/zhi values do this, so that
+keyword is not needed in 2d.
 
 For a restricted triclinic box, the *xy xz yz* keyword is used in
 addition to the *xlo xhi*, *ylo yhi*, *zlo zhi* keywords.  The three
@@ -453,10 +460,10 @@ restricted triclinic simulation box is effectively a parallelogram.
 
 For a general triclinic box, the *avec*, *bvec*, *cvec*, and *abc
 origin* keywords are used.  The *xlo xhi*, *ylo yhi*, *zlo zhi*, and
-*xy xz yz* keywords are not used.  The first 3 keywords define the 3
-edge vectors **A**, **B**, **C** of a general triclinic box.  They can
-be arbitrary vectors so long as they are distinct, non-zero, and not
-co-planar.  They must also define a right-handed system such that
+*xy xz yz* keywords are NOT used.  The first 3 keywords define the 3
+edge vectors **A**, **B**, **C** of the general triclinic box.  They
+can be arbitrary vectors so long as they are distinct, non-zero, and
+not co-planar.  They must also define a right-handed system such that
 (**A** x **B**) points in the direction of **C**.  Note that a
 left-handed system can be converted to a right-handed system by simply
 swapping the order of any pair of the **A**, **B**, **C** vectors.
diff --git a/src/create_box.cpp b/src/create_box.cpp
index 7dd6f52e9d..8a74ffd7bd 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -119,6 +119,10 @@ void CreateBox::command(int narg, char **arg)
     double chi = utils::numeric(FLERR, arg[iarg + 5], false, lmp);
     iarg += 6;
 
+    if (domain->dimension == 2)
+      if (clo != -0.5 || chi != 0.5)
+        error->all(FLERR,"Create_box for general triclinic requires clo = -0.5 and chi = 0.5");
+
     // use lattice2box() to generate origin and ABC vectors
     // origin = abc lo
     // ABC vectors = hi in one dim - origin
@@ -150,12 +154,6 @@ void CreateBox::command(int narg, char **arg)
     cvec[1] = py - origin[1];
     cvec[2] = pz - origin[2];
 
-    if (domain->dimension == 2) {
-      if (cvec[0] != 0.0 || cvec[1] != 0.0 || cvec[2] != 1.0 || origin[2] != -0.5)
-        error->all(FLERR,"Create_box C edge vector and/or origin is invalid "
-                   "for 2d simulation with general triclinic box");
-    }
-
     // define general triclinic box within Domain class
 
     domain->define_general_triclinic(avec,bvec,cvec,origin);
diff --git a/src/domain.cpp b/src/domain.cpp
index ee4819dc60..0ff06693c6 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -670,9 +670,9 @@ void Domain::general_to_restricted_rotation(double *a, double *b, double *c,
 
   // rotate general ABC to restricted triclinic A'B'C'
 
-  MathExtra::matvec(rotate_g2r,a,aprime);
-  MathExtra::matvec(rotate_g2r,b,bprime);
-  MathExtra::matvec(rotate_g2r,c,cprime);
+  MathExtra::matvec(rotmat,a,aprime);
+  MathExtra::matvec(rotmat,b,bprime);
+  MathExtra::matvec(rotmat,c,cprime);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/lattice.cpp b/src/lattice.cpp
index 031710a4fe..24c28864f9 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -245,6 +245,8 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   if (collinear())
     error->all(FLERR,"Lattice primitive vectors are collinear");
 
+  // requirements for 2d system
+  
   if (dimension == 2) {
     if (origin[2] != 0.0)
       error->all(FLERR,
@@ -261,32 +263,36 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
         error->all(FLERR,"Lattice basis atom z coords must be zero for 2d simulation");
   }
 
-  if (spaceflag) {
-    if (xlattice <= 0.0 || ylattice <= 0.0 || zlattice <= 0.0)
-      error->all(FLERR,"Lattice spacings are invalid");
-  }
-
   // additional requirements for a general triclinic lattice
   // a123 prime are used to compute lattice spacings
 
   if (triclinic_general) {
     if (style != CUSTOM)
-      error->all(FLERR,"Lattice triclnic/general must be style = CUSTOM");
+      error->all(FLERR,"Lattice triclinic/general must be style = CUSTOM");
     if (origin[0] != 0.0 || origin[1] != 0.0 || origin[2] != 0.0)
-      error->all(FLERR,"Lattice triclnic/general must have default origin");
+      error->all(FLERR,"Lattice triclinic/general must have default origin");
     int oriented = 0;
     if (orientx[0] != 1 || orientx[1] != 0 || orientx[2] != 0) oriented = 1;
     if (orienty[0] != 0 || orienty[1] != 1 || orienty[2] != 0) oriented = 1;
     if (orientz[0] != 0 || orientz[1] != 0 || orientz[2] != 1) oriented = 1;
     if (oriented)
-      error->all(FLERR,"Lattice triclnic/general must have default orientation");
+      error->all(FLERR,"Lattice triclinic/general must have default orientation");
+    if (dimension == 2 && (a3[0] != 0.0 || a3[1] != 0.0 || a3[2] != 1.0))
+      error->all(FLERR,"Lattice triclinic/general a3 vector for a 2d simulation must be (0,0,1)");
     if (!right_handed_primitive())
-      error->all(FLERR,"Lattice triclnic/general a1,a2,a3 must be right-handed");
+      error->all(FLERR,"Lattice triclinic/general a1,a2,a3 must be right-handed");
 
     double rotmat[3][3];
     domain->general_to_restricted_rotation(a1,a2,a3,rotmat,a1_prime,a2_prime,a3_prime);
   }
 
+  // user-defined lattice spacings must all be positive
+  
+  if (spaceflag) {
+    if (xlattice <= 0.0 || ylattice <= 0.0 || zlattice <= 0.0)
+      error->all(FLERR,"Lattice spacings are invalid");
+  }
+
   // reset scale for LJ units (input scale is rho*)
   // scale = (Nbasis/(Vprimitive * rho*)) ^ (1/dim)
   // use fabs() in case a1,a2,a3 are not right-handed for general triclinic
@@ -334,7 +340,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
     // restore original general triclinic a123 transform
 
-    if (triclinic_general) setup_transform(a2,a2,a3);
+    if (triclinic_general) setup_transform(a1,a2,a3);
 
     xlattice = xmax - xmin;
     ylattice = ymax - ymin;
diff --git a/src/read_data.cpp b/src/read_data.cpp
index a6d0ec7f54..d83456e985 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -1394,7 +1394,7 @@ void ReadData::header(int firstpass)
       if (addflag == NONE) atom->nimpropertypes = nimpropertypes + extra_improper_types;
 
     // these settings only used by first data file
-    // NOTEL these are now obsolete, we parse them to maintain backward compatibility
+    // NOTE: these are now obsolete, we parse them to maintain backward compatibility
     //   the recommended way is to set them via command keywords in the input script
     //   if these flags are set both ways, the larger of the two values is used
 

From d1b571c8edaab55b04adb2562bb99623b6413660 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Mon, 8 Apr 2024 10:48:38 -0600
Subject: [PATCH 086/149] spell check

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

diff --git a/doc/src/thermo_style.rst b/doc/src/thermo_style.rst
index b16b2d26cb..48adbe1c1e 100644
--- a/doc/src/thermo_style.rst
+++ b/doc/src/thermo_style.rst
@@ -347,7 +347,7 @@ are the values as if the box were not tilted.  For a general triclinic
 box, they are the values after it is internally rotated to be a
 restricted triclinic box.
 
-THe *xy*, *xz*, *yz* are the current tilt factors for a triclinic box.
+The *xy*, *xz*, *yz* are the current tilt factors for a triclinic box.
 They are the same for restricted and general triclinic boxes.
 
 The *avecx*, *avecy*, *avecz*, *bvecx*, *bvecy*, *bvecz*, *cvecx*,

From 877d6e7f86be3331427a55850ab1457384421f61 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Mon, 8 Apr 2024 10:49:53 -0600
Subject: [PATCH 087/149] remove whitespace

---
 src/domain.cpp  | 2 +-
 src/lattice.cpp | 4 ++--
 src/thermo.cpp  | 6 +++---
 src/thermo.h    | 2 +-
 4 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/src/domain.cpp b/src/domain.cpp
index 0ff06693c6..db7533f21a 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -87,7 +87,7 @@ Domain::Domain(LAMMPS *lmp) : Pointers(lmp)
   boxlo[0] = boxlo[1] = boxlo[2] = -0.5;
   boxhi[0] = boxhi[1] = boxhi[2] = 0.5;
   xy = xz = yz = 0.0;
-  
+
   h[3] = h[4] = h[5] = 0.0;
   h_inv[3] = h_inv[4] = h_inv[5] = 0.0;
   h_rate[0] = h_rate[1] = h_rate[2] =
diff --git a/src/lattice.cpp b/src/lattice.cpp
index 24c28864f9..e84bd87876 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -246,7 +246,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     error->all(FLERR,"Lattice primitive vectors are collinear");
 
   // requirements for 2d system
-  
+
   if (dimension == 2) {
     if (origin[2] != 0.0)
       error->all(FLERR,
@@ -287,7 +287,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   }
 
   // user-defined lattice spacings must all be positive
-  
+
   if (spaceflag) {
     if (xlattice <= 0.0 || ylattice <= 0.0 || zlattice <= 0.0)
       error->all(FLERR,"Lattice spacings are invalid");
diff --git a/src/thermo.cpp b/src/thermo.cpp
index fa03127264..de13e5f420 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -917,7 +917,7 @@ void Thermo::parse_fields(const std::string &str)
       addfield("Volume", &Thermo::compute_vol, FLOAT);
     } else if (word == "density") {
       addfield("Density", &Thermo::compute_density, FLOAT);
-      
+
     } else if (word == "lx") {
       addfield("Lx", &Thermo::compute_lx, FLOAT);
     } else if (word == "ly") {
@@ -1417,7 +1417,7 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
     compute_vol();
   else if (word == "density")
     compute_density();
-  
+
   else if (word == "lx")
     compute_lx();
   else if (word == "ly")
@@ -1463,7 +1463,7 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
     compute_cvecy();
   else if (word == "cvecz")
     compute_cvecz();
-  
+
   else if (word == "xlat")
     compute_xlat();
   else if (word == "ylat")
diff --git a/src/thermo.h b/src/thermo.h
index 31036f55d3..4d18c3be7e 100644
--- a/src/thermo.h
+++ b/src/thermo.h
@@ -176,7 +176,7 @@ class Thermo : protected Pointers {
 
   void compute_vol();
   void compute_density();
-  
+
   void compute_lx();
   void compute_ly();
   void compute_lz();

From e40a1527d303fa54176bc30d032c69579b703fd8 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Mon, 8 Apr 2024 10:53:14 -0600
Subject: [PATCH 088/149] one more doc page

---
 doc/src/Howto_2d.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/Howto_2d.rst b/doc/src/Howto_2d.rst
index 76f583fd46..d02cfc0814 100644
--- a/doc/src/Howto_2d.rst
+++ b/doc/src/Howto_2d.rst
@@ -76,7 +76,7 @@ narrow, e.g. -0.5 to 0.5, but that is not required.  For a 2d general
 triclinic box, the z component of *avec* and *bvec* must be zero, and
 *cvec* must be (0,0,1), which is the default.  The z component of *abc
 origin* must also be -0.5, which is the default.
-                
+
 If using the :doc:`create_atoms <create_atoms>` command to create
 atoms in the 2d simulation box, all the z coordinates of created atoms
 will be zero.

From 74a0d22ec22fccc1df84d42a3dde34294e6e7aa0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 8 Apr 2024 17:48:50 -0400
Subject: [PATCH 089/149] first stab at non-coulomb pedone potential

---
 src/EXTRA-PAIR/pair_pedone.cpp | 383 +++++++++++++++++++++++++++++++++
 src/EXTRA-PAIR/pair_pedone.h   |  58 +++++
 2 files changed, 441 insertions(+)
 create mode 100644 src/EXTRA-PAIR/pair_pedone.cpp
 create mode 100644 src/EXTRA-PAIR/pair_pedone.h

diff --git a/src/EXTRA-PAIR/pair_pedone.cpp b/src/EXTRA-PAIR/pair_pedone.cpp
new file mode 100644
index 0000000000..4e634b3dfc
--- /dev/null
+++ b/src/EXTRA-PAIR/pair_pedone.cpp
@@ -0,0 +1,383 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_pedone.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairPedone::PairPedone(LAMMPS *lmp) :
+    Pair(lmp), d0(nullptr), alpha(nullptr), r0(nullptr), c0(nullptr), pedone1(nullptr),
+    pedone2(nullptr)
+{
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairPedone::~PairPedone()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(c0);
+    memory->destroy(d0);
+    memory->destroy(alpha);
+    memory->destroy(r0);
+    memory->destroy(pedone1);
+    memory->destroy(pedone2);
+    memory->destroy(offset);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairPedone::compute(int eflag, int vflag)
+{
+  int i, j, ii, jj, inum, jnum, itype, jtype;
+  double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
+  double rsq, r, r2inv, r6inv, dr, dexp, factor_lj;
+  int *ilist, *jlist, *numneigh, **firstneigh;
+
+  evdwl = 0.0;
+  ev_init(eflag, vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r2inv = 1.0 / rsq;
+        r6inv = r2inv * r2inv * r2inv;
+        r = sqrt(rsq);
+        dr = r - r0[itype][jtype];
+        dexp = exp(-alpha[itype][jtype] * dr);
+        fpair = pedone1[itype][jtype] * (dexp * dexp - dexp) / r - pedone2[itype][jtype] * r6inv * r2inv;
+        fpair *= factor_lj;
+
+        f[i][0] += delx * fpair;
+        f[i][1] += dely * fpair;
+        f[i][2] += delz * fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx * fpair;
+          f[j][1] -= dely * fpair;
+          f[j][2] -= delz * fpair;
+        }
+
+        if (eflag) {
+          evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - c0[itype][jtype] * r6inv -
+              offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairPedone::allocate()
+{
+  allocated = 1;
+  int np1 = atom->ntypes + 1;
+
+  memory->create(setflag, np1, np1, "pair:setflag");
+  for (int i = 1; i < np1; i++)
+    for (int j = i; j < np1; j++) setflag[i][j] = 0;
+
+  memory->create(cutsq, np1, np1, "pair:cutsq");
+
+  memory->create(cut, np1, np1, "pair:cut");
+  memory->create(c0, np1, np1, "pair:c0");
+  memory->create(d0, np1, np1, "pair:d0");
+  memory->create(alpha, np1, np1, "pair:alpha");
+  memory->create(r0, np1, np1, "pair:r0");
+  memory->create(pedone1, np1, np1, "pair:pedone1");
+  memory->create(pedone2, np1, np1, "pair:pedone2");
+  memory->create(offset, np1, np1, "pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairPedone::settings(int narg, char **arg)
+{
+  if (narg != 1) error->all(FLERR, "Illegal pair_style command");
+
+  cut_global = utils::numeric(FLERR, arg[0], false, lmp);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i, j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairPedone::coeff(int narg, char **arg)
+{
+  if (narg < 6 || narg > 7) error->all(FLERR, "Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo, ihi, jlo, jhi;
+  utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
+  utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
+
+  double d0_one = utils::numeric(FLERR, arg[2], false, lmp);
+  double alpha_one = utils::numeric(FLERR, arg[3], false, lmp);
+  double r0_one = utils::numeric(FLERR, arg[4], false, lmp);
+  double c0_one = utils::numeric(FLERR, arg[5], false, lmp);
+
+  double cut_one = cut_global;
+  if (narg == 7) cut_one = utils::numeric(FLERR, arg[6], false, lmp);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo, i); j <= jhi; j++) {
+      c0[i][j] = c0_one;
+      d0[i][j] = d0_one;
+      alpha[i][j] = alpha_one;
+      r0[i][j] = r0_one;
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairPedone::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
+
+  pedone1[i][j] = 2.0 * d0[i][j] * alpha[i][j];
+  pedone2[i][j] = 6.0 * c0[i][j];
+
+  if (offset_flag) {
+    double alpha_dr = -alpha[i][j] * (cut[i][j] - r0[i][j]);
+    offset[i][j] =
+        d0[i][j] * (exp(2.0 * alpha_dr) - 2.0 * exp(alpha_dr)) - c0[i][j] / pow(cut[i][j], 6.0);
+  } else
+    offset[i][j] = 0.0;
+
+  c0[j][i] = c0[i][j];
+  d0[j][i] = d0[i][j];
+  alpha[j][i] = alpha[i][j];
+  r0[j][i] = r0[i][j];
+  pedone1[j][i] = pedone1[i][j];
+  pedone2[j][i] = pedone2[i][j];
+  offset[j][i] = offset[i][j];
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairPedone::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i, j;
+  for (i = 1; i <= atom->ntypes; i++) {
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j], sizeof(int), 1, fp);
+      if (setflag[i][j]) {
+        fwrite(&c0[i][j], sizeof(double), 1, fp);
+        fwrite(&d0[i][j], sizeof(double), 1, fp);
+        fwrite(&alpha[i][j], sizeof(double), 1, fp);
+        fwrite(&r0[i][j], sizeof(double), 1, fp);
+        fwrite(&cut[i][j], sizeof(double), 1, fp);
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairPedone::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+
+  allocate();
+
+  int i, j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++) {
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
+      MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          utils::sfread(FLERR, &c0[i][j], sizeof(double), 1, fp, nullptr, error);
+          utils::sfread(FLERR, &d0[i][j], sizeof(double), 1, fp, nullptr, error);
+          utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr, error);
+          utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr, error);
+          utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error);
+        }
+        MPI_Bcast(&c0[i][j], 1, MPI_DOUBLE, 0, world);
+        MPI_Bcast(&d0[i][j], 1, MPI_DOUBLE, 0, world);
+        MPI_Bcast(&alpha[i][j], 1, MPI_DOUBLE, 0, world);
+        MPI_Bcast(&r0[i][j], 1, MPI_DOUBLE, 0, world);
+        MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world);
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairPedone::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);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairPedone::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);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairPedone::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp, "%d %g %g %g %g\n", i, d0[i][i], alpha[i][i], r0[i][i], c0[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairPedone::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp, "%d %d %g %g %g %g %g\n", i, j, d0[i][j], alpha[i][j], r0[i][j], c0[i][j],
+              cut[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairPedone::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+                          double /*factor_coul*/, double factor_lj, double &fforce)
+{
+  double r, dr, dexp, phi, r2inv, r6inv;
+
+  r = sqrt(rsq);
+  dr = r - r0[itype][jtype];
+  dexp = exp(-alpha[itype][jtype] * dr);
+  r2inv = 1.0 / rsq;
+  r6inv = r2inv * r2inv * r2inv;
+  fforce = pedone1[itype][jtype] * (dexp * dexp - dexp) / r - pedone2[itype][jtype] * r6inv * r2inv;
+  fforce *= factor_lj;
+
+  phi = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - c0[itype][jtype] * r6inv -
+      offset[itype][jtype];
+  return factor_lj * phi;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairPedone::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str, "c0") == 0) return (void *) c0;
+  if (strcmp(str, "d0") == 0) return (void *) d0;
+  if (strcmp(str, "r0") == 0) return (void *) r0;
+  if (strcmp(str, "alpha") == 0) return (void *) alpha;
+  return nullptr;
+}
diff --git a/src/EXTRA-PAIR/pair_pedone.h b/src/EXTRA-PAIR/pair_pedone.h
new file mode 100644
index 0000000000..a54f50a6b3
--- /dev/null
+++ b/src/EXTRA-PAIR/pair_pedone.h
@@ -0,0 +1,58 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(pedone,PairPedone);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_PEDONE_H
+#define LMP_PAIR_PEDONE_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairPedone : public Pair {
+ public:
+  PairPedone(class LAMMPS *);
+  ~PairPedone() override;
+  void compute(int, int) override;
+
+  void settings(int, char **) override;
+  void coeff(int, char **) override;
+  double init_one(int, int) override;
+  void write_restart(FILE *) override;
+  void read_restart(FILE *) override;
+  void write_restart_settings(FILE *) override;
+  void read_restart_settings(FILE *) override;
+  void write_data(FILE *) override;
+  void write_data_all(FILE *) override;
+  double single(int, int, int, int, double, double, double, double &) override;
+  void *extract(const char *, int &) override;
+
+ protected:
+  double cut_global;
+  double **cut;
+  double **d0, **alpha, **r0, **c0;
+  double **pedone1, **pedone2;
+  double **offset;
+
+  virtual void allocate();
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif

From f1c2a22e2dbafe8613aa9a1ac3b74c707839f756 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Mon, 8 Apr 2024 16:25:17 -0600
Subject: [PATCH 090/149] more tweaks

---
 doc/src/dump_modify.rst   | 36 +++++++++++++++++++-----------------
 doc/src/thermo_modify.rst | 27 +++++++++++++++------------
 examples/README           |  2 +-
 src/dump_custom.cpp       |  8 --------
 src/write_data.cpp        |  2 +-
 5 files changed, 36 insertions(+), 39 deletions(-)

diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst
index 6bc1bb8b3e..20460259ec 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -80,7 +80,7 @@ Syntax
          value = numeric value to compare to, or LAST
          these 3 args can be replaced by the word "none" to turn off thresholding
        *time* arg = *yes* or *no*
-       *triclinic/general* arg = none
+       *triclinic/general* arg = *yes* or *no*
        *units* arg = *yes* or *no*
        *unwrap* arg = *yes* or *no*
 
@@ -815,7 +815,7 @@ threshold criterion is met.  Otherwise it is not met.
 
 .. note::
 
-   For style *custom*, the *triclinic/general* keyword alters dump
+   For style *custom*, the *triclinic/general* keyword can alter dump
    output for general triclinic simulation boxes and their atoms.  See
    the :doc:`dump <dump>` command for details of how this changes the
    format of dump file snapshots.  The thresh keyword may access
@@ -850,23 +850,25 @@ The default setting is *no*\ .
 ----------
 
 The *triclinic/general* keyword only applies to the dump *atom* and
-*custom* styles.  It can only be used if the simulation box was
-created as a general triclinic box.  See the :doc:`Howto_triclinic
-<Howto_triclinic>` doc page for a detailed explanation of orthogonal,
-restricted triclinic, and general triclinic simulation boxes.
+*custom* styles.  It can only be used with a value of *yes* if the
+simulation box was created as a general triclinic box.  See the
+:doc:`Howto_triclinic <Howto_triclinic>` doc page for a detailed
+explanation of orthogonal, restricted triclinic, and general triclinic
+simulation boxes.
 
-If this keyword is used, the box information at the beginning of each
-snapshot will include information about the 3 arbitrary edge vectors
-**A**, **B**, **C** that define the general triclinic box as well as
-their origin.  The format is described on the :doc:`dump <dump>` doc
-page.
+If this keyword is used with a value of *yes*, the box information at
+the beginning of each snapshot will include information about the 3
+arbitrary edge vectors **A**, **B**, **C** that define the general
+triclinic box as well as their origin.  The format is described on the
+:doc:`dump <dump>` doc page.
 
-The coordinates of each atom will be output as values in (or near) the
-general triclinic box.  Likewise, per-atom vector quantities such as
-velocity, omega, dipole moment, etc will have orientations consistent
-with the general triclinic box, meaning they will be rotated relative
-to the standard xyz coordinate axes.  See the :doc:`dump <dump>` doc
-page for a full list of which dump attributes this affects.
+The coordinates of each atom will likewise be output as values in (or
+near) the general triclinic box.  Likewise, per-atom vector quantities
+such as velocity, omega, dipole moment, etc will have orientations
+consistent with the general triclinic box, meaning they will be
+rotated relative to the standard xyz coordinate axes.  See the
+:doc:`dump <dump>` doc page for a full list of which dump attributes
+this affects.
 
 ----------
 
diff --git a/doc/src/thermo_modify.rst b/doc/src/thermo_modify.rst
index 5eadf2fa10..dcbe313508 100644
--- a/doc/src/thermo_modify.rst
+++ b/doc/src/thermo_modify.rst
@@ -32,7 +32,7 @@ Syntax
               *or* a thermo keyword or reference to compute, fix, property or variable.
        *temp* value = compute ID that calculates a temperature
        *press* value = compute ID that calculates a pressure
-       *triclinic/general* arg = none
+       *triclinic/general* arg = *yes* or *no*
 
 
 Examples
@@ -242,16 +242,18 @@ command, thermo output uses a default compute for pressure with ID =
    keyword, then the new pressure compute specified by the *press*
    keyword will be unaffected by the *temp* setting.
 
-The *triclinic/general* keyword can only be used if the simulation box
-was created as a general triclinic box.  See the :doc:`Howto_triclinic
-<Howto_triclinic>` doc page for a detailed explanation of orthogonal,
-restricted triclinic, and general triclinic simulation boxes.
+The *triclinic/general* keyword can only be used with a value of *yes*
+if the simulation box was created as a general triclinic box.  See the
+:doc:`Howto_triclinic <Howto_triclinic>` doc page for a detailed
+explanation of orthogonal, restricted triclinic, and general triclinic
+simulation boxes.
 
-If this keyword is used, the output of the simulation box edge vectors
-and the pressure tensor components for the system are affected.  These
-are specified by the *avec,bvec,cvec* and *pxx,pyy,pzz,pxy,pxz,pyz*
-keywords of the :doc:`thermo_style <thermo_style>` command.  See the
-:doc:`thermo_style <thermo_style>` doc page for details.
+If this keyword is *yes*, the output of the simulation box edge
+vectors and the pressure tensor components for the system are
+affected.  These are specified by the *avec,bvec,cvec* and
+*pxx,pyy,pzz,pxy,pxz,pyz* keywords of the :doc:`thermo_style
+<thermo_style>` command.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 Restrictions
 """"""""""""
@@ -266,8 +268,9 @@ Default
 """""""
 
 The option defaults are lost = error, warn = 100, norm = yes for unit
-style of *lj*, norm = no for unit style of *real* and *metal*,
-flush = no, and temp/press = compute IDs defined by thermo_style.
+style of *lj*, norm = no for unit style of *real* and *metal*, flush =
+no, temp/press = compute IDs defined by thermo_style, and
+triclinic/general = no.
 
 The defaults for the line and format options depend on the thermo style.
 For styles "one" and "custom", the line and format defaults are "one",
diff --git a/examples/README b/examples/README
index f76dced3e4..c2166a0d20 100644
--- a/examples/README
+++ b/examples/README
@@ -115,7 +115,7 @@ tad:      temperature-accelerated dynamics of vacancy diffusion in bulk Si
 template: examples for using atom_style template and comparing to atom style molecular
 tersoff:  regression test input for Tersoff variants
 threebody: regression test input for a variety of threebody potentials
-triclinic: general and restricted triclinic examples
+triclinic: general triclinic simulation box examples
 ttm:      two-temeperature model examples
 vashishta: models using the Vashishta potential
 voronoi:  Voronoi tesselation via compute voronoi/atom command
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 6e7ff619b6..fb07efd561 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -1762,14 +1762,6 @@ int DumpCustom::modify_param(int narg, char **arg)
     return 2;
   }
 
-  if (strcmp(arg[0],"triclinic/general") == 0) {
-    triclinic_general = 1;
-    if (triclinic_general && !domain->triclinic_general)
-      error->all(FLERR,"Dump_modify triclinic/general cannot be used "
-                 "if simulation box is not general triclinic");
-    return 1;
-  }
-
   if (strcmp(arg[0],"triclinic/general") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     triclinic_general = utils::logical(FLERR,arg[1],false,lmp);
diff --git a/src/write_data.cpp b/src/write_data.cpp
index f62b49c9b2..bc6f1773d4 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -338,7 +338,7 @@ void WriteData::header()
                domain->bvec[0],domain->bvec[1],domain->bvec[2],
                domain->cvec[0],domain->cvec[1],domain->cvec[2]);
     fmt::print(fp,"{} {} {} abc origin\n",
-               domain->boxlo[0],domain->boxlo[1],domain->boxhi[2]);
+               domain->boxlo[0],domain->boxlo[1],domain->boxlo[2]);
   }
 }
 

From e6f4c49b7070f01add7f4449d8da72a7e188d612 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Mon, 8 Apr 2024 17:29:23 -0600
Subject: [PATCH 091/149] add simple general triclinic example files

---
 examples/triclinic/README                     | 110 ++++++++++++++++++
 .../triclinic/data.8Apr24.bcc.orthog.g++.1    |  22 ++++
 .../triclinic/data.8Apr24.bcc.orthog.g++.4    |  22 ++++
 .../triclinic/data.8Apr24.bcc.primitive.g++.1 |  21 ++++
 .../triclinic/data.8Apr24.bcc.primitive.g++.4 |  21 ++++
 .../triclinic/data.8Apr24.fcc.orthog.g++.1    |  26 +++++
 .../triclinic/data.8Apr24.fcc.orthog.g++.4    |  26 +++++
 .../triclinic/data.8Apr24.fcc.primitive.g++.1 |  21 ++++
 .../triclinic/data.8Apr24.fcc.primitive.g++.4 |  21 ++++
 examples/triclinic/data.8Apr24.general.g++.1  |  23 ++++
 examples/triclinic/data.8Apr24.general.g++.4  |  23 ++++
 .../triclinic/data.8Apr24.hex.orthog.g++.1    |  22 ++++
 .../triclinic/data.8Apr24.hex.orthog.g++.4    |  22 ++++
 .../triclinic/data.8Apr24.hex.primitive.g++.1 |  21 ++++
 .../triclinic/data.8Apr24.hex.primitive.g++.4 |  21 ++++
 .../triclinic/data.8Apr24.sq2.orthog.g++.1    |  22 ++++
 .../triclinic/data.8Apr24.sq2.orthog.g++.4    |  22 ++++
 .../triclinic/data.8Apr24.sq2.primitive.g++.1 |  21 ++++
 .../triclinic/data.8Apr24.sq2.primitive.g++.4 |  21 ++++
 examples/triclinic/data.general               |  13 +++
 .../triclinic/dump.8Apr24.bcc.orthog.g++.1    |  11 ++
 .../triclinic/dump.8Apr24.bcc.orthog.g++.4    |  11 ++
 .../triclinic/dump.8Apr24.bcc.primitive.g++.1 |  10 ++
 .../triclinic/dump.8Apr24.bcc.primitive.g++.4 |  10 ++
 .../triclinic/dump.8Apr24.fcc.orthog.g++.1    |  13 +++
 .../triclinic/dump.8Apr24.fcc.orthog.g++.4    |  13 +++
 .../triclinic/dump.8Apr24.fcc.primitive.g++.1 |  10 ++
 .../triclinic/dump.8Apr24.fcc.primitive.g++.4 |  10 ++
 examples/triclinic/dump.8Apr24.general.g++.1  |  11 ++
 examples/triclinic/dump.8Apr24.general.g++.4  |  11 ++
 .../triclinic/dump.8Apr24.hex.orthog.g++.1    |  11 ++
 .../triclinic/dump.8Apr24.hex.orthog.g++.4    |  11 ++
 .../triclinic/dump.8Apr24.hex.primitive.g++.1 |  10 ++
 .../triclinic/dump.8Apr24.hex.primitive.g++.4 |  10 ++
 .../triclinic/dump.8Apr24.sq2.orthog.g++.1    |  11 ++
 .../triclinic/dump.8Apr24.sq2.orthog.g++.4    |  11 ++
 .../triclinic/dump.8Apr24.sq2.primitive.g++.1 |  10 ++
 .../triclinic/dump.8Apr24.sq2.primitive.g++.4 |  10 ++
 examples/triclinic/in.bcc.orthog              |  23 ++++
 examples/triclinic/in.bcc.primitive           |  25 ++++
 examples/triclinic/in.data.general            |  21 ++++
 examples/triclinic/in.fcc.orthog              |  23 ++++
 examples/triclinic/in.fcc.primitive           |  25 ++++
 examples/triclinic/in.hex.orthog              |  24 ++++
 examples/triclinic/in.hex.primitive           |  26 +++++
 examples/triclinic/in.sq2.orthog              |  24 ++++
 examples/triclinic/in.sq2.primitive           |  26 +++++
 .../triclinic/log.8Apr24.bcc.orthog.g++.1     |  74 ++++++++++++
 .../triclinic/log.8Apr24.bcc.orthog.g++.4     |  75 ++++++++++++
 .../triclinic/log.8Apr24.bcc.primitive.g++.1  |  76 ++++++++++++
 .../triclinic/log.8Apr24.bcc.primitive.g++.4  |  77 ++++++++++++
 .../triclinic/log.8Apr24.data.general.g++.1   |  73 ++++++++++++
 .../triclinic/log.8Apr24.data.general.g++.4   |  74 ++++++++++++
 .../triclinic/log.8Apr24.fcc.orthog.g++.1     |  74 ++++++++++++
 .../triclinic/log.8Apr24.fcc.orthog.g++.4     |  75 ++++++++++++
 .../triclinic/log.8Apr24.fcc.primitive.g++.1  |  76 ++++++++++++
 .../triclinic/log.8Apr24.fcc.primitive.g++.4  |  77 ++++++++++++
 .../triclinic/log.8Apr24.hex.orthog.g++.1     |  76 ++++++++++++
 .../triclinic/log.8Apr24.hex.orthog.g++.4     |  77 ++++++++++++
 .../triclinic/log.8Apr24.hex.primitive.g++.1  |  78 +++++++++++++
 .../triclinic/log.8Apr24.hex.primitive.g++.4  |  79 +++++++++++++
 .../triclinic/log.8Apr24.sq2.orthog.g++.1     |  76 ++++++++++++
 .../triclinic/log.8Apr24.sq2.orthog.g++.4     |  77 ++++++++++++
 .../triclinic/log.8Apr24.sq2.primitive.g++.1  |  77 ++++++++++++
 .../triclinic/log.8Apr24.sq2.primitive.g++.4  |  78 +++++++++++++
 65 files changed, 2301 insertions(+)
 create mode 100644 examples/triclinic/README
 create mode 100644 examples/triclinic/data.8Apr24.bcc.orthog.g++.1
 create mode 100644 examples/triclinic/data.8Apr24.bcc.orthog.g++.4
 create mode 100644 examples/triclinic/data.8Apr24.bcc.primitive.g++.1
 create mode 100644 examples/triclinic/data.8Apr24.bcc.primitive.g++.4
 create mode 100644 examples/triclinic/data.8Apr24.fcc.orthog.g++.1
 create mode 100644 examples/triclinic/data.8Apr24.fcc.orthog.g++.4
 create mode 100644 examples/triclinic/data.8Apr24.fcc.primitive.g++.1
 create mode 100644 examples/triclinic/data.8Apr24.fcc.primitive.g++.4
 create mode 100644 examples/triclinic/data.8Apr24.general.g++.1
 create mode 100644 examples/triclinic/data.8Apr24.general.g++.4
 create mode 100644 examples/triclinic/data.8Apr24.hex.orthog.g++.1
 create mode 100644 examples/triclinic/data.8Apr24.hex.orthog.g++.4
 create mode 100644 examples/triclinic/data.8Apr24.hex.primitive.g++.1
 create mode 100644 examples/triclinic/data.8Apr24.hex.primitive.g++.4
 create mode 100644 examples/triclinic/data.8Apr24.sq2.orthog.g++.1
 create mode 100644 examples/triclinic/data.8Apr24.sq2.orthog.g++.4
 create mode 100644 examples/triclinic/data.8Apr24.sq2.primitive.g++.1
 create mode 100644 examples/triclinic/data.8Apr24.sq2.primitive.g++.4
 create mode 100644 examples/triclinic/data.general
 create mode 100644 examples/triclinic/dump.8Apr24.bcc.orthog.g++.1
 create mode 100644 examples/triclinic/dump.8Apr24.bcc.orthog.g++.4
 create mode 100644 examples/triclinic/dump.8Apr24.bcc.primitive.g++.1
 create mode 100644 examples/triclinic/dump.8Apr24.bcc.primitive.g++.4
 create mode 100644 examples/triclinic/dump.8Apr24.fcc.orthog.g++.1
 create mode 100644 examples/triclinic/dump.8Apr24.fcc.orthog.g++.4
 create mode 100644 examples/triclinic/dump.8Apr24.fcc.primitive.g++.1
 create mode 100644 examples/triclinic/dump.8Apr24.fcc.primitive.g++.4
 create mode 100644 examples/triclinic/dump.8Apr24.general.g++.1
 create mode 100644 examples/triclinic/dump.8Apr24.general.g++.4
 create mode 100644 examples/triclinic/dump.8Apr24.hex.orthog.g++.1
 create mode 100644 examples/triclinic/dump.8Apr24.hex.orthog.g++.4
 create mode 100644 examples/triclinic/dump.8Apr24.hex.primitive.g++.1
 create mode 100644 examples/triclinic/dump.8Apr24.hex.primitive.g++.4
 create mode 100644 examples/triclinic/dump.8Apr24.sq2.orthog.g++.1
 create mode 100644 examples/triclinic/dump.8Apr24.sq2.orthog.g++.4
 create mode 100644 examples/triclinic/dump.8Apr24.sq2.primitive.g++.1
 create mode 100644 examples/triclinic/dump.8Apr24.sq2.primitive.g++.4
 create mode 100644 examples/triclinic/in.bcc.orthog
 create mode 100644 examples/triclinic/in.bcc.primitive
 create mode 100644 examples/triclinic/in.data.general
 create mode 100644 examples/triclinic/in.fcc.orthog
 create mode 100644 examples/triclinic/in.fcc.primitive
 create mode 100644 examples/triclinic/in.hex.orthog
 create mode 100644 examples/triclinic/in.hex.primitive
 create mode 100644 examples/triclinic/in.sq2.orthog
 create mode 100644 examples/triclinic/in.sq2.primitive
 create mode 100644 examples/triclinic/log.8Apr24.bcc.orthog.g++.1
 create mode 100644 examples/triclinic/log.8Apr24.bcc.orthog.g++.4
 create mode 100644 examples/triclinic/log.8Apr24.bcc.primitive.g++.1
 create mode 100644 examples/triclinic/log.8Apr24.bcc.primitive.g++.4
 create mode 100644 examples/triclinic/log.8Apr24.data.general.g++.1
 create mode 100644 examples/triclinic/log.8Apr24.data.general.g++.4
 create mode 100644 examples/triclinic/log.8Apr24.fcc.orthog.g++.1
 create mode 100644 examples/triclinic/log.8Apr24.fcc.orthog.g++.4
 create mode 100644 examples/triclinic/log.8Apr24.fcc.primitive.g++.1
 create mode 100644 examples/triclinic/log.8Apr24.fcc.primitive.g++.4
 create mode 100644 examples/triclinic/log.8Apr24.hex.orthog.g++.1
 create mode 100644 examples/triclinic/log.8Apr24.hex.orthog.g++.4
 create mode 100644 examples/triclinic/log.8Apr24.hex.primitive.g++.1
 create mode 100644 examples/triclinic/log.8Apr24.hex.primitive.g++.4
 create mode 100644 examples/triclinic/log.8Apr24.sq2.orthog.g++.1
 create mode 100644 examples/triclinic/log.8Apr24.sq2.orthog.g++.4
 create mode 100644 examples/triclinic/log.8Apr24.sq2.primitive.g++.1
 create mode 100644 examples/triclinic/log.8Apr24.sq2.primitive.g++.4

diff --git a/examples/triclinic/README b/examples/triclinic/README
new file mode 100644
index 0000000000..c68bd709ac
--- /dev/null
+++ b/examples/triclinic/README
@@ -0,0 +1,110 @@
+* Various input scripts for systems with general triclinic boxes
+  versus orthogonal boxes
+
+in.bcc.primitive = 1 atom for bcc lattice with primitive unit cell
+in.fcc.primitive = 1 atom for fcc lattice with primitive unit cell
+in.hex.primitive = 1 atom for 2d hex lattice with primitive unit cell
+in.sq2.primitive = 1 atom for 2d sq2 lattice with primitive unit cell
+
+in.bcc.orthog = 2 atoms for bcc lattice with orthogonal unit cell
+in.fcc.orthog = 4 atoms for fcc lattice with orthogonal unit cell
+in.hex.orthog = 2 atoms for 2d hex ;attice with orthogonal unit cell
+in.sq2.orthog = 2 atoms for 2d sq2 lattice with orthogonal unit cell
+
+energy and pressure should be same for primitive and orthogonal unit cells
+
+in.data.general = read a data file in general triclinic format
+
+* Run all the scripts on 1 proc
+
+lmp_mpi < in.bcc.primitive
+mv log.lammps log.compare.bcc.primitive.g++.1
+mv tmp.data.bcc.primitive data.compare.bcc.primitive.g++.1
+mv tmp.dump.bcc.primitive dump.compare.bcc.primitive.g++.1
+
+lmp_mpi < in.fcc.primitive
+mv log.lammps log.compare.fcc.primitive.g++.1
+mv tmp.data.fcc.primitive data.compare.fcc.primitive.g++.1
+mv tmp.dump.fcc.primitive dump.compare.fcc.primitive.g++.1
+
+lmp_mpi < in.hex.primitive
+mv log.lammps log.compare.hex.primitive.g++.1
+mv tmp.data.hex.primitive data.compare.hex.primitive.g++.1
+mv tmp.dump.hex.primitive dump.compare.hex.primitive.g++.1
+
+lmp_mpi < in.sq2.primitive
+mv log.lammps log.compare.sq2.primitive.g++.1
+mv tmp.data.sq2.primitive data.compare.sq2.primitive.g++.1
+mv tmp.dump.sq2.primitive dump.compare.sq2.primitive.g++.1
+
+lmp_mpi < in.bcc.orthog
+mv log.lammps log.compare.bcc.orthog.g++.1
+mv tmp.data.bcc.orthog data.compare.bcc.orthog.g++.1
+mv tmp.dump.bcc.orthog dump.compare.bcc.orthog.g++.1
+
+lmp_mpi < in.fcc.orthog
+mv log.lammps log.compare.fcc.orthog.g++.1
+mv tmp.data.fcc.orthog data.compare.fcc.orthog.g++.1
+mv tmp.dump.fcc.orthog dump.compare.fcc.orthog.g++.1
+
+lmp_mpi < in.hex.orthog
+mv log.lammps log.compare.hex.orthog.g++.1
+mv tmp.data.hex.orthog data.compare.hex.orthog.g++.1
+mv tmp.dump.hex.orthog dump.compare.hex.orthog.g++.1
+
+lmp_mpi < in.sq2.orthog
+mv log.lammps log.compare.sq2.orthog.g++.1
+mv tmp.data.sq2.orthog data.compare.sq2.orthog.g++.1
+mv tmp.dump.sq2.orthog dump.compare.sq2.orthog.g++.1
+
+lmp_mpi < in.data.general
+mv log.lammps log.compare.data.general.g++.1
+mv tmp.data.general data.compare.general.g++.1
+mv tmp.dump.general dump.compare.general.g++.1
+
+* Run all the scripts on 4 procs
+
+mpirun -np 4 lmp_mpi < in.bcc.primitive
+mv log.lammps log.compare.bcc.primitive.g++.4
+mv tmp.data.bcc.primitive data.compare.bcc.primitive.g++.4
+mv tmp.dump.bcc.primitive dump.compare.bcc.primitive.g++.4
+
+mpirun -np 4 lmp_mpi < in.fcc.primitive
+mv log.lammps log.compare.fcc.primitive.g++.4
+mv tmp.data.fcc.primitive data.compare.fcc.primitive.g++.4
+mv tmp.dump.fcc.primitive dump.compare.fcc.primitive.g++.4
+
+mpirun -np 4 lmp_mpi < in.hex.primitive
+mv log.lammps log.compare.hex.primitive.g++.4
+mv tmp.data.hex.primitive data.compare.hex.primitive.g++.4
+mv tmp.dump.hex.primitive dump.compare.hex.primitive.g++.4
+
+mpirun -np 4 lmp_mpi < in.sq2.primitive
+mv log.lammps log.compare.sq2.primitive.g++.4
+mv tmp.data.sq2.primitive data.compare.sq2.primitive.g++.4
+mv tmp.dump.sq2.primitive dump.compare.sq2.primitive.g++.4
+
+mpirun -np 4 lmp_mpi < in.bcc.orthog
+mv log.lammps log.compare.bcc.orthog.g++.4
+mv tmp.data.bcc.orthog data.compare.bcc.orthog.g++.4
+mv tmp.dump.bcc.orthog dump.compare.bcc.orthog.g++.4
+
+mpirun -np 4 lmp_mpi < in.fcc.orthog
+mv log.lammps log.compare.fcc.orthog.g++.4
+mv tmp.data.fcc.orthog data.compare.fcc.orthog.g++.4
+mv tmp.dump.fcc.orthog dump.compare.fcc.orthog.g++.4
+
+mpirun -np 4 lmp_mpi < in.hex.orthog
+mv log.lammps log.compare.hex.orthog.g++.4
+mv tmp.data.hex.orthog data.compare.hex.orthog.g++.4
+mv tmp.dump.hex.orthog dump.compare.hex.orthog.g++.4
+
+mpirun -np 4 lmp_mpi < in.sq2.orthog
+mv log.lammps log.compare.sq2.orthog.g++.4
+mv tmp.data.sq2.orthog data.compare.sq2.orthog.g++.4
+mv tmp.dump.sq2.orthog dump.compare.sq2.orthog.g++.4
+
+mpirun -np 4 lmp_mpi < in.data.general
+mv log.lammps log.compare.data.general.g++.4
+mv tmp.data.general data.compare.general.g++.4
+mv tmp.dump.general dump.compare.general.g++.4
diff --git a/examples/triclinic/data.8Apr24.bcc.orthog.g++.1 b/examples/triclinic/data.8Apr24.bcc.orthog.g++.1
new file mode 100644
index 0000000000..d785b97148
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.bcc.orthog.g++.1
@@ -0,0 +1,22 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0 1.2599210498948732 xlo xhi
+0 1.2599210498948732 ylo yhi
+0 1.2599210498948732 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.6299605249474366 0.6299605249474366 0.6299605249474366 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0
diff --git a/examples/triclinic/data.8Apr24.bcc.orthog.g++.4 b/examples/triclinic/data.8Apr24.bcc.orthog.g++.4
new file mode 100644
index 0000000000..d785b97148
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.bcc.orthog.g++.4
@@ -0,0 +1,22 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0 1.2599210498948732 xlo xhi
+0 1.2599210498948732 ylo yhi
+0 1.2599210498948732 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.6299605249474366 0.6299605249474366 0.6299605249474366 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0
diff --git a/examples/triclinic/data.8Apr24.bcc.primitive.g++.1 b/examples/triclinic/data.8Apr24.bcc.primitive.g++.1
new file mode 100644
index 0000000000..d2f30610d4
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.bcc.primitive.g++.1
@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+-0.6299605249474365 0.6299605249474365 0.6299605249474364 avec
+0.6299605249474367 -0.6299605249474365 0.6299605249474365 bvec
+0.6299605249474363 0.6299605249474365 -0.6299605249474363 cvec
+0 0 0 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0
diff --git a/examples/triclinic/data.8Apr24.bcc.primitive.g++.4 b/examples/triclinic/data.8Apr24.bcc.primitive.g++.4
new file mode 100644
index 0000000000..d2f30610d4
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.bcc.primitive.g++.4
@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+-0.6299605249474365 0.6299605249474365 0.6299605249474364 avec
+0.6299605249474367 -0.6299605249474365 0.6299605249474365 bvec
+0.6299605249474363 0.6299605249474365 -0.6299605249474363 cvec
+0 0 0 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0
diff --git a/examples/triclinic/data.8Apr24.fcc.orthog.g++.1 b/examples/triclinic/data.8Apr24.fcc.orthog.g++.1
new file mode 100644
index 0000000000..4e1a9e286f
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.fcc.orthog.g++.1
@@ -0,0 +1,26 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+4 atoms
+1 atom types
+
+0 1.5377619196572583 xlo xhi
+0 1.5377619196572583 ylo yhi
+0 1.5377619196572583 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.7688809598286291 0.7688809598286291 0 0 0 0
+3 1 0.7688809598286291 0 0.7688809598286291 0 0 0
+4 1 0 0.7688809598286291 0.7688809598286291 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0
+3 0 0 0
+4 0 0 0
diff --git a/examples/triclinic/data.8Apr24.fcc.orthog.g++.4 b/examples/triclinic/data.8Apr24.fcc.orthog.g++.4
new file mode 100644
index 0000000000..dbcdc3ddaa
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.fcc.orthog.g++.4
@@ -0,0 +1,26 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+4 atoms
+1 atom types
+
+0 1.5377619196572583 xlo xhi
+0 1.5377619196572583 ylo yhi
+0 1.5377619196572583 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0 0.7688809598286291 0.7688809598286291 0 0 0
+3 1 0.7688809598286291 0.7688809598286291 0 0 0 0
+4 1 0.7688809598286291 0 0.7688809598286291 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0
+3 0 0 0
+4 0 0 0
diff --git a/examples/triclinic/data.8Apr24.fcc.primitive.g++.1 b/examples/triclinic/data.8Apr24.fcc.primitive.g++.1
new file mode 100644
index 0000000000..99c74fb188
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.fcc.primitive.g++.1
@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+0.7688809598286291 0.7688809598286293 -6.036070983262366e-17 avec
+-5.551115123125783e-17 0.7688809598286293 0.7688809598286293 bvec
+0.768880959828629 0 0.768880959828629 cvec
+0 0 0 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0
diff --git a/examples/triclinic/data.8Apr24.fcc.primitive.g++.4 b/examples/triclinic/data.8Apr24.fcc.primitive.g++.4
new file mode 100644
index 0000000000..99c74fb188
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.fcc.primitive.g++.4
@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+0.7688809598286291 0.7688809598286293 -6.036070983262366e-17 avec
+-5.551115123125783e-17 0.7688809598286293 0.7688809598286293 bvec
+0.768880959828629 0 0.768880959828629 cvec
+0 0 0 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0
diff --git a/examples/triclinic/data.8Apr24.general.g++.1 b/examples/triclinic/data.8Apr24.general.g++.1
new file mode 100644
index 0000000000..1de194fb1c
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.general.g++.1
@@ -0,0 +1,23 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0.9999999999999998 -1 0 avec
+0.9999999999999999 0.9999999999999999 0 bvec
+0.9999999999999999 0.9999999999999999 1 cvec
+0 0 0 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0.2 -1.3877787807814457e-17 0.1 0 0 0
+2 1 0.8 -1.1102230246251565e-16 0.3 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0
diff --git a/examples/triclinic/data.8Apr24.general.g++.4 b/examples/triclinic/data.8Apr24.general.g++.4
new file mode 100644
index 0000000000..1de194fb1c
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.general.g++.4
@@ -0,0 +1,23 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0.9999999999999998 -1 0 avec
+0.9999999999999999 0.9999999999999999 0 bvec
+0.9999999999999999 0.9999999999999999 1 cvec
+0 0 0 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0.2 -1.3877787807814457e-17 0.1 0 0 0
+2 1 0.8 -1.1102230246251565e-16 0.3 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0
diff --git a/examples/triclinic/data.8Apr24.hex.orthog.g++.1 b/examples/triclinic/data.8Apr24.hex.orthog.g++.1
new file mode 100644
index 0000000000..503f636a88
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.hex.orthog.g++.1
@@ -0,0 +1,22 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0 1.074569931823542 xlo xhi
+0 1.8612097182041991 ylo yhi
+-0.537284965911771 0.537284965911771 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.537284965911771 0.9306048591020996 0 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0
diff --git a/examples/triclinic/data.8Apr24.hex.orthog.g++.4 b/examples/triclinic/data.8Apr24.hex.orthog.g++.4
new file mode 100644
index 0000000000..503f636a88
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.hex.orthog.g++.4
@@ -0,0 +1,22 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0 1.074569931823542 xlo xhi
+0 1.8612097182041991 ylo yhi
+-0.537284965911771 0.537284965911771 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.537284965911771 0.9306048591020996 0 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0
diff --git a/examples/triclinic/data.8Apr24.hex.primitive.g++.1 b/examples/triclinic/data.8Apr24.hex.primitive.g++.1
new file mode 100644
index 0000000000..5c1ee38bac
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.hex.primitive.g++.1
@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+1.0745699318262956 0 0 avec
+0.5372849659131478 0.9306048590997147 0 bvec
+0 0 1.0745699318262956 cvec
+0 0 -0.5372849659131478 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0
diff --git a/examples/triclinic/data.8Apr24.hex.primitive.g++.4 b/examples/triclinic/data.8Apr24.hex.primitive.g++.4
new file mode 100644
index 0000000000..5c1ee38bac
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.hex.primitive.g++.4
@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+1.0745699318262956 0 0 avec
+0.5372849659131478 0.9306048590997147 0 bvec
+0 0 1.0745699318262956 cvec
+0 0 -0.5372849659131478 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0
diff --git a/examples/triclinic/data.8Apr24.sq2.orthog.g++.1 b/examples/triclinic/data.8Apr24.sq2.orthog.g++.1
new file mode 100644
index 0000000000..732e6ed77f
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.sq2.orthog.g++.1
@@ -0,0 +1,22 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0 1.348399724926484 xlo xhi
+0 1.348399724926484 ylo yhi
+-0.674199862463242 0.674199862463242 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.674199862463242 0.674199862463242 0 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0
diff --git a/examples/triclinic/data.8Apr24.sq2.orthog.g++.4 b/examples/triclinic/data.8Apr24.sq2.orthog.g++.4
new file mode 100644
index 0000000000..732e6ed77f
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.sq2.orthog.g++.4
@@ -0,0 +1,22 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0 1.348399724926484 xlo xhi
+0 1.348399724926484 ylo yhi
+-0.674199862463242 0.674199862463242 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.674199862463242 0.674199862463242 0 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0
diff --git a/examples/triclinic/data.8Apr24.sq2.primitive.g++.1 b/examples/triclinic/data.8Apr24.sq2.primitive.g++.1
new file mode 100644
index 0000000000..5a679f612c
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.sq2.primitive.g++.1
@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+0.6741998624632419 -0.674199862463242 0 avec
+0.6741998624632419 0.674199862463242 0 bvec
+0 0 1.348399724926484 cvec
+0 0 -0.674199862463242 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0
diff --git a/examples/triclinic/data.8Apr24.sq2.primitive.g++.4 b/examples/triclinic/data.8Apr24.sq2.primitive.g++.4
new file mode 100644
index 0000000000..5a679f612c
--- /dev/null
+++ b/examples/triclinic/data.8Apr24.sq2.primitive.g++.4
@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+0.6741998624632419 -0.674199862463242 0 avec
+0.6741998624632419 0.674199862463242 0 bvec
+0 0 1.348399724926484 cvec
+0 0 -0.674199862463242 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0
diff --git a/examples/triclinic/data.general b/examples/triclinic/data.general
new file mode 100644
index 0000000000..3ae6cdd0b5
--- /dev/null
+++ b/examples/triclinic/data.general
@@ -0,0 +1,13 @@
+# simple general triclinic simulation box with 2 atoms
+
+2 atoms
+1 atom types
+1 -1 0 avec
+1 1 0  bvec
+1 1 1  cvec
+0 0 0  abc origin
+
+Atoms
+
+1 1 0.2 0.0 0.1
+2 1 0.8 0.0 0.3
diff --git a/examples/triclinic/dump.8Apr24.bcc.orthog.g++.1 b/examples/triclinic/dump.8Apr24.bcc.orthog.g++.1
new file mode 100644
index 0000000000..3023d4f393
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.bcc.orthog.g++.1
@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.2599210498948732e+00
+0.0000000000000000e+00 1.2599210498948732e+00
+0.0000000000000000e+00 1.2599210498948732e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0.629961 0.629961 0.629961
diff --git a/examples/triclinic/dump.8Apr24.bcc.orthog.g++.4 b/examples/triclinic/dump.8Apr24.bcc.orthog.g++.4
new file mode 100644
index 0000000000..3023d4f393
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.bcc.orthog.g++.4
@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.2599210498948732e+00
+0.0000000000000000e+00 1.2599210498948732e+00
+0.0000000000000000e+00 1.2599210498948732e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0.629961 0.629961 0.629961
diff --git a/examples/triclinic/dump.8Apr24.bcc.primitive.g++.1 b/examples/triclinic/dump.8Apr24.bcc.primitive.g++.1
new file mode 100644
index 0000000000..f987a77a35
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.bcc.primitive.g++.1
@@ -0,0 +1,10 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+1
+ITEM: BOX BOUNDS abc origin pp pp pp
+-6.2996052494743648e-01 6.2996052494743648e-01 6.2996052494743637e-01 0.0000000000000000e+00
+6.2996052494743671e-01 -6.2996052494743648e-01 6.2996052494743648e-01 0.0000000000000000e+00
+6.2996052494743626e-01 6.2996052494743648e-01 -6.2996052494743626e-01 0.0000000000000000e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0
diff --git a/examples/triclinic/dump.8Apr24.bcc.primitive.g++.4 b/examples/triclinic/dump.8Apr24.bcc.primitive.g++.4
new file mode 100644
index 0000000000..f987a77a35
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.bcc.primitive.g++.4
@@ -0,0 +1,10 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+1
+ITEM: BOX BOUNDS abc origin pp pp pp
+-6.2996052494743648e-01 6.2996052494743648e-01 6.2996052494743637e-01 0.0000000000000000e+00
+6.2996052494743671e-01 -6.2996052494743648e-01 6.2996052494743648e-01 0.0000000000000000e+00
+6.2996052494743626e-01 6.2996052494743648e-01 -6.2996052494743626e-01 0.0000000000000000e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0
diff --git a/examples/triclinic/dump.8Apr24.fcc.orthog.g++.1 b/examples/triclinic/dump.8Apr24.fcc.orthog.g++.1
new file mode 100644
index 0000000000..9f5f64f547
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.fcc.orthog.g++.1
@@ -0,0 +1,13 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+4
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.5377619196572583e+00
+0.0000000000000000e+00 1.5377619196572583e+00
+0.0000000000000000e+00 1.5377619196572583e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0.768881 0.768881 0
+3 1 0.768881 0 0.768881
+4 1 0 0.768881 0.768881
diff --git a/examples/triclinic/dump.8Apr24.fcc.orthog.g++.4 b/examples/triclinic/dump.8Apr24.fcc.orthog.g++.4
new file mode 100644
index 0000000000..0952b45b15
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.fcc.orthog.g++.4
@@ -0,0 +1,13 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+4
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.5377619196572583e+00
+0.0000000000000000e+00 1.5377619196572583e+00
+0.0000000000000000e+00 1.5377619196572583e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0 0.768881 0.768881
+3 1 0.768881 0.768881 0
+4 1 0.768881 0 0.768881
diff --git a/examples/triclinic/dump.8Apr24.fcc.primitive.g++.1 b/examples/triclinic/dump.8Apr24.fcc.primitive.g++.1
new file mode 100644
index 0000000000..7ec2c11e1b
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.fcc.primitive.g++.1
@@ -0,0 +1,10 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+1
+ITEM: BOX BOUNDS abc origin pp pp pp
+7.6888095982862914e-01 7.6888095982862925e-01 -6.0360709832623663e-17 0.0000000000000000e+00
+-5.5511151231257827e-17 7.6888095982862925e-01 7.6888095982862925e-01 0.0000000000000000e+00
+7.6888095982862903e-01 0.0000000000000000e+00 7.6888095982862903e-01 0.0000000000000000e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0
diff --git a/examples/triclinic/dump.8Apr24.fcc.primitive.g++.4 b/examples/triclinic/dump.8Apr24.fcc.primitive.g++.4
new file mode 100644
index 0000000000..7ec2c11e1b
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.fcc.primitive.g++.4
@@ -0,0 +1,10 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+1
+ITEM: BOX BOUNDS abc origin pp pp pp
+7.6888095982862914e-01 7.6888095982862925e-01 -6.0360709832623663e-17 0.0000000000000000e+00
+-5.5511151231257827e-17 7.6888095982862925e-01 7.6888095982862925e-01 0.0000000000000000e+00
+7.6888095982862903e-01 0.0000000000000000e+00 7.6888095982862903e-01 0.0000000000000000e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0
diff --git a/examples/triclinic/dump.8Apr24.general.g++.1 b/examples/triclinic/dump.8Apr24.general.g++.1
new file mode 100644
index 0000000000..4e7a7d08e0
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.general.g++.1
@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS abc origin pp pp pp
+9.9999999999999978e-01 -1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+9.9999999999999989e-01 9.9999999999999989e-01 0.0000000000000000e+00 0.0000000000000000e+00
+9.9999999999999989e-01 9.9999999999999989e-01 1.0000000000000000e+00 0.0000000000000000e+00
+ITEM: ATOMS id type x y z
+1 1 0.141421 0.141421 0.1
+2 1 0.565685 0.565685 0.3
diff --git a/examples/triclinic/dump.8Apr24.general.g++.4 b/examples/triclinic/dump.8Apr24.general.g++.4
new file mode 100644
index 0000000000..4e7a7d08e0
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.general.g++.4
@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS abc origin pp pp pp
+9.9999999999999978e-01 -1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+9.9999999999999989e-01 9.9999999999999989e-01 0.0000000000000000e+00 0.0000000000000000e+00
+9.9999999999999989e-01 9.9999999999999989e-01 1.0000000000000000e+00 0.0000000000000000e+00
+ITEM: ATOMS id type x y z
+1 1 0.141421 0.141421 0.1
+2 1 0.565685 0.565685 0.3
diff --git a/examples/triclinic/dump.8Apr24.hex.orthog.g++.1 b/examples/triclinic/dump.8Apr24.hex.orthog.g++.1
new file mode 100644
index 0000000000..498573a753
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.hex.orthog.g++.1
@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.0745699318235420e+00
+0.0000000000000000e+00 1.8612097182041991e+00
+-5.3728496591177100e-01 5.3728496591177100e-01
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0.537285 0.930605 0
diff --git a/examples/triclinic/dump.8Apr24.hex.orthog.g++.4 b/examples/triclinic/dump.8Apr24.hex.orthog.g++.4
new file mode 100644
index 0000000000..498573a753
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.hex.orthog.g++.4
@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.0745699318235420e+00
+0.0000000000000000e+00 1.8612097182041991e+00
+-5.3728496591177100e-01 5.3728496591177100e-01
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0.537285 0.930605 0
diff --git a/examples/triclinic/dump.8Apr24.hex.primitive.g++.1 b/examples/triclinic/dump.8Apr24.hex.primitive.g++.1
new file mode 100644
index 0000000000..e4e1e88430
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.hex.primitive.g++.1
@@ -0,0 +1,10 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+1
+ITEM: BOX BOUNDS abc origin pp pp pp
+1.0745699318262956e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+5.3728496591314778e-01 9.3060485909971469e-01 0.0000000000000000e+00 0.0000000000000000e+00
+0.0000000000000000e+00 0.0000000000000000e+00 1.0745699318262956e+00 -5.3728496591314778e-01
+ITEM: ATOMS id type x y z
+1 1 0 0 0
diff --git a/examples/triclinic/dump.8Apr24.hex.primitive.g++.4 b/examples/triclinic/dump.8Apr24.hex.primitive.g++.4
new file mode 100644
index 0000000000..e4e1e88430
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.hex.primitive.g++.4
@@ -0,0 +1,10 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+1
+ITEM: BOX BOUNDS abc origin pp pp pp
+1.0745699318262956e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+5.3728496591314778e-01 9.3060485909971469e-01 0.0000000000000000e+00 0.0000000000000000e+00
+0.0000000000000000e+00 0.0000000000000000e+00 1.0745699318262956e+00 -5.3728496591314778e-01
+ITEM: ATOMS id type x y z
+1 1 0 0 0
diff --git a/examples/triclinic/dump.8Apr24.sq2.orthog.g++.1 b/examples/triclinic/dump.8Apr24.sq2.orthog.g++.1
new file mode 100644
index 0000000000..9735deffb2
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.sq2.orthog.g++.1
@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.3483997249264841e+00
+0.0000000000000000e+00 1.3483997249264841e+00
+-6.7419986246324204e-01 6.7419986246324204e-01
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0.6742 0.6742 0
diff --git a/examples/triclinic/dump.8Apr24.sq2.orthog.g++.4 b/examples/triclinic/dump.8Apr24.sq2.orthog.g++.4
new file mode 100644
index 0000000000..9735deffb2
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.sq2.orthog.g++.4
@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.3483997249264841e+00
+0.0000000000000000e+00 1.3483997249264841e+00
+-6.7419986246324204e-01 6.7419986246324204e-01
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0.6742 0.6742 0
diff --git a/examples/triclinic/dump.8Apr24.sq2.primitive.g++.1 b/examples/triclinic/dump.8Apr24.sq2.primitive.g++.1
new file mode 100644
index 0000000000..8f8487e237
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.sq2.primitive.g++.1
@@ -0,0 +1,10 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+1
+ITEM: BOX BOUNDS abc origin pp pp pp
+6.7419986246324193e-01 -6.7419986246324204e-01 0.0000000000000000e+00 0.0000000000000000e+00
+6.7419986246324193e-01 6.7419986246324204e-01 0.0000000000000000e+00 0.0000000000000000e+00
+0.0000000000000000e+00 0.0000000000000000e+00 1.3483997249264841e+00 -6.7419986246324204e-01
+ITEM: ATOMS id type x y z
+1 1 0 0 0
diff --git a/examples/triclinic/dump.8Apr24.sq2.primitive.g++.4 b/examples/triclinic/dump.8Apr24.sq2.primitive.g++.4
new file mode 100644
index 0000000000..8f8487e237
--- /dev/null
+++ b/examples/triclinic/dump.8Apr24.sq2.primitive.g++.4
@@ -0,0 +1,10 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+1
+ITEM: BOX BOUNDS abc origin pp pp pp
+6.7419986246324193e-01 -6.7419986246324204e-01 0.0000000000000000e+00 0.0000000000000000e+00
+6.7419986246324193e-01 6.7419986246324204e-01 0.0000000000000000e+00 0.0000000000000000e+00
+0.0000000000000000e+00 0.0000000000000000e+00 1.3483997249264841e+00 -6.7419986246324204e-01
+ITEM: ATOMS id type x y z
+1 1 0 0 0
diff --git a/examples/triclinic/in.bcc.orthog b/examples/triclinic/in.bcc.orthog
new file mode 100644
index 0000000000..b25241c700
--- /dev/null
+++ b/examples/triclinic/in.bcc.orthog
@@ -0,0 +1,23 @@
+# orthogonal box for bcc lattice unit cell
+
+lattice       bcc 1.0
+
+region        mybox block 0 1 0 1 0 1
+create_box    1 mybox
+create_atoms  1 box
+
+mass          * 1.0
+
+write_data    tmp.data.bcc.orthog
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz &
+              cvecx cvecy cvecz pxx pyy pzz vol
+
+dump          1 all custom 100 tmp.dump.bcc.orthog id type x y z
+
+run           0
diff --git a/examples/triclinic/in.bcc.primitive b/examples/triclinic/in.bcc.primitive
new file mode 100644
index 0000000000..2c1a1f9b6f
--- /dev/null
+++ b/examples/triclinic/in.bcc.primitive
@@ -0,0 +1,25 @@
+# general triclinic box for bcc lattice primitive cell
+
+lattice       custom 1.0 a1 -0.5 0.5 0.5 a2 0.5 -0.5 0.5 a3 0.5 0.5 -0.5 &
+              basis 0.0 0.0 0.0 triclinic/general
+              
+create_box    1 NULL 0 1 0 1 0 1
+create_atoms  1 box
+
+mass          * 1.0
+
+write_data    tmp.data.bcc.primitive triclinic/general
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz &
+              cvecx cvecy cvecz pxx pyy pzz vol
+thermo_modify triclinic/general yes
+
+dump          1 all custom 100 tmp.dump.bcc.primitive id type x y z
+dump_modify   1 triclinic/general yes
+
+run           0
diff --git a/examples/triclinic/in.data.general b/examples/triclinic/in.data.general
new file mode 100644
index 0000000000..8e3d7bc287
--- /dev/null
+++ b/examples/triclinic/in.data.general
@@ -0,0 +1,21 @@
+# read a general triclinic data file
+
+read_data     data.general
+
+mass          * 1.0
+
+write_data    tmp.data.general triclinic/general
+
+pair_style    lj/cut 1.2
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz &
+              cvecx cvecy cvecz pxx pyy pzz vol
+thermo_modify triclinic/general yes
+
+dump          1 all custom 100 tmp.dump.general id type x y z
+dump_modify   1 triclinic/general yes
+
+run           0
diff --git a/examples/triclinic/in.fcc.orthog b/examples/triclinic/in.fcc.orthog
new file mode 100644
index 0000000000..a33b6c4a81
--- /dev/null
+++ b/examples/triclinic/in.fcc.orthog
@@ -0,0 +1,23 @@
+# orthogonal box for fcc lattice unit cell
+
+lattice       fcc 1.1
+
+region        mybox block 0 1 0 1 0 1
+create_box    1 mybox
+create_atoms  1 box
+
+mass          * 1.0
+
+write_data    tmp.data.fcc.orthog
+
+pair_style    lj/cut 1.2
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz &
+              cvecx cvecy cvecz pxx pyy pzz vol
+
+dump          1 all custom 100 tmp.dump.fcc.orthog id type x y z
+
+run           0
diff --git a/examples/triclinic/in.fcc.primitive b/examples/triclinic/in.fcc.primitive
new file mode 100644
index 0000000000..2836d39eea
--- /dev/null
+++ b/examples/triclinic/in.fcc.primitive
@@ -0,0 +1,25 @@
+# general triclinic box for fcc lattice primitive cell
+
+lattice       custom 1.1 a2 0.0 0.5 0.5 a3 0.5 0.0 0.5 a1 0.5 0.5 0.0 &
+              basis 0.0 0.0 0.0 triclinic/general
+
+create_box    1 NULL 0 1 0 1 0 1
+create_atoms  1 box
+
+mass          * 1.0
+
+write_data    tmp.data.fcc.primitive triclinic/general
+
+pair_style    lj/cut 1.2
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz &
+              cvecx cvecy cvecz pxx pyy pzz vol
+thermo_modify triclinic/general yes
+
+dump          1 all custom 100 tmp.dump.fcc.primitive id type x y z
+dump_modify   1 triclinic/general yes
+
+run           0
diff --git a/examples/triclinic/in.hex.orthog b/examples/triclinic/in.hex.orthog
new file mode 100644
index 0000000000..41d70916d1
--- /dev/null
+++ b/examples/triclinic/in.hex.orthog
@@ -0,0 +1,24 @@
+# orthogonal box for 2d hex lattice unit cell
+
+dimension     2
+
+lattice       hex 1.0
+
+region        mybox block 0 1 0 1 -0.5 0.5
+create_box    1 mybox
+create_atoms  1 box
+
+mass          * 1.0
+
+write_data    tmp.data.hex.orthog
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy bvecx bvecy pxx pyy vol
+
+dump          1 all custom 100 tmp.dump.hex.orthog id type x y z
+
+run           0
diff --git a/examples/triclinic/in.hex.primitive b/examples/triclinic/in.hex.primitive
new file mode 100644
index 0000000000..f76ccbbdf2
--- /dev/null
+++ b/examples/triclinic/in.hex.primitive
@@ -0,0 +1,26 @@
+# general triclinic box for 2d hex lattice primitive cell
+
+dimension     2
+
+lattice       custom 1.0 a1 1.0 0.0 0.0 a2 0.5 0.86602540378 0.0 &
+              a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 triclinic/general
+
+create_box    1 NULL 0 1 0 1 -0.5 0.5
+create_atoms  1 box
+
+mass          * 1.0
+
+write_data    tmp.data.hex.primitive triclinic/general
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy bvecx bvecy pxx pyy vol
+thermo_modify triclinic/general yes
+
+dump          1 all custom 100 tmp.dump.hex.primitive id type x y z
+dump_modify   1 triclinic/general yes
+
+run           0
diff --git a/examples/triclinic/in.sq2.orthog b/examples/triclinic/in.sq2.orthog
new file mode 100644
index 0000000000..366703a6ee
--- /dev/null
+++ b/examples/triclinic/in.sq2.orthog
@@ -0,0 +1,24 @@
+# orthogonal box for 2d sq2 lattice unit cell
+
+dimension     2
+
+lattice       sq2 1.1
+
+region        mybox block 0 1 0 1 -0.5 0.5
+create_box    1 mybox
+create_atoms  1 box
+
+mass          * 1.0
+
+write_data    tmp.data.sq2.orthog
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy bvecx bvecy pxx pyy vol
+
+dump          1 all custom 100 tmp.dump.sq2.orthog id type x y z
+
+run           0
diff --git a/examples/triclinic/in.sq2.primitive b/examples/triclinic/in.sq2.primitive
new file mode 100644
index 0000000000..5333fd2b99
--- /dev/null
+++ b/examples/triclinic/in.sq2.primitive
@@ -0,0 +1,26 @@
+# general triclinic box for 2d sq2 lattice primitive cell
+
+dimension     2
+
+lattice       custom 1.1 a1 0.5 -0.5 0.0 a2 0.5 0.5 0.0 a3 0.0 0.0 1.0 &
+              basis 0.0 0.0 0.0 triclinic/general
+
+create_box    1 NULL 0 1 0 1 -0.5 0.5
+create_atoms  1 box
+
+mass          * 1.0
+
+write_data    tmp.data.sq2.primitive triclinic/general
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy bvecx bvecy pxx pyy vol
+thermo_modify triclinic/general yes
+
+dump          1 all custom 100 tmp.dump.sq2.primitive id type x y z
+dump_modify   1 triclinic/general yes
+
+run           0
diff --git a/examples/triclinic/log.8Apr24.bcc.orthog.g++.1 b/examples/triclinic/log.8Apr24.bcc.orthog.g++.1
new file mode 100644
index 0000000000..72bbc4505c
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.bcc.orthog.g++.1
@@ -0,0 +1,74 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+# orthogonal box for bcc lattice unit cell
+
+lattice       bcc 1.0
+Lattice spacing in x,y,z = 1.259921 1.259921 1.259921
+
+region        mybox block 0 1 0 1 0 1
+create_box    1 mybox
+Created orthogonal box = (0 0 0) to (1.259921 1.259921 1.259921)
+  1 by 1 by 1 MPI processor grid
+create_atoms  1 box
+Created 2 atoms
+  using lattice units in orthogonal box = (0 0 0) to (1.259921 1.259921 1.259921)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.bcc.orthog
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz               cvecx cvecy cvecz pxx pyy pzz vol
+
+dump          1 all custom 100 tmp.dump.bcc.orthog id type x y z
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.1
+  ghost atom cutoff = 1.1
+  binsize = 0.55, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
+   Step         PotEng         Avecx          Avecy          Avecz          Bvecx          Bvecy          Bvecz          Cvecx          Cvecy          Cvecz           Pxx            Pyy            Pzz           Volume    
+         0  -3.8628258      1.259921       0              0              0              1.259921       0              0              0              1.259921       3.5116598      3.5116598      3.5116598      2            
+Loop time of 8.27e-07 on 1 procs for 0 steps with 2 atoms
+
+120.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 8.27e-07   |            |       |100.00
+
+Nlocal:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             33 ave          33 max          33 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              8 ave           8 max           8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 8
+Ave neighs/atom = 4
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.bcc.orthog.g++.4 b/examples/triclinic/log.8Apr24.bcc.orthog.g++.4
new file mode 100644
index 0000000000..389d66f413
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.bcc.orthog.g++.4
@@ -0,0 +1,75 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
+# orthogonal box for bcc lattice unit cell
+
+lattice       bcc 1.0
+Lattice spacing in x,y,z = 1.259921 1.259921 1.259921
+
+region        mybox block 0 1 0 1 0 1
+create_box    1 mybox
+Created orthogonal box = (0 0 0) to (1.259921 1.259921 1.259921)
+  1 by 2 by 2 MPI processor grid
+create_atoms  1 box
+Created 2 atoms
+  using lattice units in orthogonal box = (0 0 0) to (1.259921 1.259921 1.259921)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.bcc.orthog
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz               cvecx cvecy cvecz pxx pyy pzz vol
+
+dump          1 all custom 100 tmp.dump.bcc.orthog id type x y z
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.1
+  ghost atom cutoff = 1.1
+  binsize = 0.55, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.948 | 3.011 | 3.073 Mbytes
+   Step         PotEng         Avecx          Avecy          Avecz          Bvecx          Bvecy          Bvecz          Cvecx          Cvecy          Cvecz           Pxx            Pyy            Pzz           Volume    
+         0  -3.8628258      1.259921       0              0              0              1.259921       0              0              0              1.259921       3.5116598      3.5116598      3.5116598      2            
+Loop time of 1.3815e-06 on 4 procs for 0 steps with 2 atoms
+
+54.3% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.382e-06  |            |       |100.00
+
+Nlocal:            0.5 ave           1 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:           19.5 ave          20 max          19 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:              2 ave           4 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 8
+Ave neighs/atom = 4
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.bcc.primitive.g++.1 b/examples/triclinic/log.8Apr24.bcc.primitive.g++.1
new file mode 100644
index 0000000000..d1c8cca311
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.bcc.primitive.g++.1
@@ -0,0 +1,76 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+# general triclinic box for bcc lattice primitive cell
+
+lattice       custom 1.0 a1 -0.5 0.5 0.5 a2 0.5 -0.5 0.5 a3 0.5 0.5 -0.5               basis 0.0 0.0 0.0 triclinic/general
+Lattice spacing in x,y,z = 1.8185394 1.5430818 0.89089872
+
+create_box    1 NULL 0 1 0 1 0 1
+Created triclinic box = (0 0 0) to (1.0911236 1.0287212 0.89089872) with tilt (-0.36370788 -0.36370788 -0.51436061)
+WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
+  1 by 1 by 1 MPI processor grid
+create_atoms  1 box
+Created 1 atoms
+  using lattice units in triclinic box = (0 0 0) to (1.0911236 1.0287212 0.89089872) with tilt (-0.36370788 -0.36370788 -0.51436061)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.bcc.primitive triclinic/general
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz               cvecx cvecy cvecz pxx pyy pzz vol
+thermo_modify triclinic/general yes
+
+dump          1 all custom 100 tmp.dump.bcc.primitive id type x y z
+dump_modify   1 triclinic/general yes
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.1
+  ghost atom cutoff = 1.1
+  binsize = 0.55, bins = 4 3 2
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/3d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.084 | 3.084 | 3.084 Mbytes
+   Step         PotEng         Avecx          Avecy          Avecz          Bvecx          Bvecy          Bvecz          Cvecx          Cvecy          Cvecz           Pxx            Pyy            Pzz           Volume    
+         0  -3.8628258     -0.62996052     0.62996052     0.62996052     0.62996052    -0.62996052     0.62996052     0.62996052     0.62996052    -0.62996052     3.5116598      3.5116598      3.5116598      1            
+Loop time of 6.86e-07 on 1 procs for 0 steps with 1 atoms
+
+145.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 6.86e-07   |            |       |100.00
+
+Nlocal:              1 ave           1 max           1 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             63 ave          63 max          63 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              4 ave           4 max           4 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 4
+Ave neighs/atom = 4
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.bcc.primitive.g++.4 b/examples/triclinic/log.8Apr24.bcc.primitive.g++.4
new file mode 100644
index 0000000000..f8e979976f
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.bcc.primitive.g++.4
@@ -0,0 +1,77 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
+# general triclinic box for bcc lattice primitive cell
+
+lattice       custom 1.0 a1 -0.5 0.5 0.5 a2 0.5 -0.5 0.5 a3 0.5 0.5 -0.5               basis 0.0 0.0 0.0 triclinic/general
+Lattice spacing in x,y,z = 1.8185394 1.5430818 0.89089872
+
+create_box    1 NULL 0 1 0 1 0 1
+Created triclinic box = (0 0 0) to (1.0911236 1.0287212 0.89089872) with tilt (-0.36370788 -0.36370788 -0.51436061)
+WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
+  2 by 1 by 2 MPI processor grid
+create_atoms  1 box
+Created 1 atoms
+  using lattice units in triclinic box = (0 0 0) to (1.0911236 1.0287212 0.89089872) with tilt (-0.36370788 -0.36370788 -0.51436061)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.bcc.primitive triclinic/general
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz               cvecx cvecy cvecz pxx pyy pzz vol
+thermo_modify triclinic/general yes
+
+dump          1 all custom 100 tmp.dump.bcc.primitive id type x y z
+dump_modify   1 triclinic/general yes
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.1
+  ghost atom cutoff = 1.1
+  binsize = 0.55, bins = 4 3 2
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/3d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.973 | 3.005 | 3.098 Mbytes
+   Step         PotEng         Avecx          Avecy          Avecz          Bvecx          Bvecy          Bvecz          Cvecx          Cvecy          Cvecz           Pxx            Pyy            Pzz           Volume    
+         0  -3.8628258     -0.62996052     0.62996052     0.62996052     0.62996052    -0.62996052     0.62996052     0.62996052     0.62996052    -0.62996052     3.5116598      3.5116598      3.5116598      1            
+Loop time of 2.1275e-06 on 4 procs for 0 steps with 1 atoms
+
+70.5% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.127e-06  |            |       |100.00
+
+Nlocal:           0.25 ave           1 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost:          35.75 ave          36 max          35 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs:              1 ave           4 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 4
+Ave neighs/atom = 4
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.data.general.g++.1 b/examples/triclinic/log.8Apr24.data.general.g++.1
new file mode 100644
index 0000000000..3874a8c77e
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.data.general.g++.1
@@ -0,0 +1,73 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+# read a general triclinic data file
+
+read_data     data.general
+Reading data file ...
+  triclinic box = (0 0 0) to (1.4142136 1.4142136 1) with tilt (-1.110223e-16 -1.110223e-16 1.4142136)
+WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  2 atoms
+  read_data CPU = 0.001 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.general triclinic/general
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.2
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz               cvecx cvecy cvecz pxx pyy pzz vol
+thermo_modify triclinic/general yes
+
+dump          1 all custom 100 tmp.dump.general id type x y z
+dump_modify   1 triclinic/general yes
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.2
+  ghost atom cutoff = 1.2
+  binsize = 0.6, bins = 3 5 2
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/3d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.076 | 3.076 | 3.076 Mbytes
+   Step         PotEng         Avecx          Avecy          Avecz          Bvecx          Bvecy          Bvecz          Cvecx          Cvecy          Cvecz           Pxx            Pyy            Pzz           Volume    
+         0   456.05603      1             -1              0              1              1              0              1              1              1              2555.5604      2555.5604      598.94037      2            
+Loop time of 7.31e-07 on 1 procs for 0 steps with 2 atoms
+
+136.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 7.31e-07   |            |       |100.00
+
+Nlocal:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             66 ave          66 max          66 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 6
+Ave neighs/atom = 3
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.data.general.g++.4 b/examples/triclinic/log.8Apr24.data.general.g++.4
new file mode 100644
index 0000000000..f03d1ffb58
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.data.general.g++.4
@@ -0,0 +1,74 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
+# read a general triclinic data file
+
+read_data     data.general
+Reading data file ...
+  triclinic box = (0 0 0) to (1.4142136 1.4142136 1) with tilt (-1.110223e-16 -1.110223e-16 1.4142136)
+WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  2 atoms
+  read_data CPU = 0.001 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.general triclinic/general
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.2
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz               cvecx cvecy cvecz pxx pyy pzz vol
+thermo_modify triclinic/general yes
+
+dump          1 all custom 100 tmp.dump.general id type x y z
+dump_modify   1 triclinic/general yes
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.2
+  ghost atom cutoff = 1.2
+  binsize = 0.6, bins = 3 5 2
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/3d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.966 | 2.997 | 3.091 Mbytes
+   Step         PotEng         Avecx          Avecy          Avecz          Bvecx          Bvecy          Bvecz          Cvecx          Cvecy          Cvecz           Pxx            Pyy            Pzz           Volume    
+         0   456.05603      1             -1              0              1              1              0              1              1              1              2555.5604      2555.5604      598.94037      2            
+Loop time of 2.13e-06 on 4 procs for 0 steps with 2 atoms
+
+70.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.13e-06   |            |       |100.00
+
+Nlocal:            0.5 ave           2 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost:           47.5 ave          48 max          46 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs:            1.5 ave           6 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 6
+Ave neighs/atom = 3
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.fcc.orthog.g++.1 b/examples/triclinic/log.8Apr24.fcc.orthog.g++.1
new file mode 100644
index 0000000000..fc608c042a
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.fcc.orthog.g++.1
@@ -0,0 +1,74 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+# orthogonal box for fcc lattice unit cell
+
+lattice       fcc 1.1
+Lattice spacing in x,y,z = 1.5377619 1.5377619 1.5377619
+
+region        mybox block 0 1 0 1 0 1
+create_box    1 mybox
+Created orthogonal box = (0 0 0) to (1.5377619 1.5377619 1.5377619)
+  1 by 1 by 1 MPI processor grid
+create_atoms  1 box
+Created 4 atoms
+  using lattice units in orthogonal box = (0 0 0) to (1.5377619 1.5377619 1.5377619)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.fcc.orthog
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.2
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz               cvecx cvecy cvecz pxx pyy pzz vol
+
+dump          1 all custom 100 tmp.dump.fcc.orthog id type x y z
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.2
+  ghost atom cutoff = 1.2
+  binsize = 0.6, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.059 | 3.059 | 3.059 Mbytes
+   Step         PotEng         Avecx          Avecy          Avecz          Bvecx          Bvecy          Bvecz          Cvecx          Cvecy          Cvecz           Pxx            Pyy            Pzz           Volume    
+         0  -5.7354         1.5377619      0              0              0              1.5377619      0              0              0              1.5377619      6.70824        6.70824        6.70824        3.6363636    
+Loop time of 8.53e-07 on 1 procs for 0 steps with 4 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 8.53e-07   |            |       |100.00
+
+Nlocal:              4 ave           4 max           4 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             58 ave          58 max          58 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             24 ave          24 max          24 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 24
+Ave neighs/atom = 6
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.fcc.orthog.g++.4 b/examples/triclinic/log.8Apr24.fcc.orthog.g++.4
new file mode 100644
index 0000000000..f5464d238d
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.fcc.orthog.g++.4
@@ -0,0 +1,75 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
+# orthogonal box for fcc lattice unit cell
+
+lattice       fcc 1.1
+Lattice spacing in x,y,z = 1.5377619 1.5377619 1.5377619
+
+region        mybox block 0 1 0 1 0 1
+create_box    1 mybox
+Created orthogonal box = (0 0 0) to (1.5377619 1.5377619 1.5377619)
+  2 by 1 by 2 MPI processor grid
+create_atoms  1 box
+Created 4 atoms
+  using lattice units in orthogonal box = (0 0 0) to (1.5377619 1.5377619 1.5377619)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.fcc.orthog
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.2
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz               cvecx cvecy cvecz pxx pyy pzz vol
+
+dump          1 all custom 100 tmp.dump.fcc.orthog id type x y z
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.2
+  ghost atom cutoff = 1.2
+  binsize = 0.6, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.074 | 3.074 | 3.074 Mbytes
+   Step         PotEng         Avecx          Avecy          Avecz          Bvecx          Bvecy          Bvecz          Cvecx          Cvecy          Cvecz           Pxx            Pyy            Pzz           Volume    
+         0  -5.7354         1.5377619      0              0              0              1.5377619      0              0              0              1.5377619      6.70824        6.70824        6.70824        3.6363636    
+Loop time of 3.291e-06 on 4 procs for 0 steps with 4 atoms
+
+76.0% 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          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.291e-06  |            |       |100.00
+
+Nlocal:              1 ave           1 max           1 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:             39 ave          39 max          39 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:              6 ave           6 max           6 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 24
+Ave neighs/atom = 6
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.fcc.primitive.g++.1 b/examples/triclinic/log.8Apr24.fcc.primitive.g++.1
new file mode 100644
index 0000000000..21fccdca1f
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.fcc.primitive.g++.1
@@ -0,0 +1,76 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+# general triclinic box for fcc lattice primitive cell
+
+lattice       custom 1.1 a2 0.0 0.5 0.5 a3 0.5 0.0 0.5 a1 0.5 0.5 0.0               basis 0.0 0.0 0.0 triclinic/general
+Lattice spacing in x,y,z = 2.1747238 1.2555773 0.88782726
+
+create_box    1 NULL 0 1 0 1 0 1
+Created triclinic box = (0 0 0) to (1.0873619 0.94168301 0.88782726) with tilt (0.54368094 0.54368094 0.31389434)
+WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
+  1 by 1 by 1 MPI processor grid
+create_atoms  1 box
+Created 1 atoms
+  using lattice units in triclinic box = (0 0 0) to (1.0873619 0.94168301 0.88782726) with tilt (0.54368094 0.54368094 0.31389434)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.fcc.primitive triclinic/general
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.2
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz               cvecx cvecy cvecz pxx pyy pzz vol
+thermo_modify triclinic/general yes
+
+dump          1 all custom 100 tmp.dump.fcc.primitive id type x y z
+dump_modify   1 triclinic/general yes
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.2
+  ghost atom cutoff = 1.2
+  binsize = 0.6, bins = 4 3 2
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/3d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.084 | 3.084 | 3.084 Mbytes
+   Step         PotEng         Avecx          Avecy          Avecz          Bvecx          Bvecy          Bvecz          Cvecx          Cvecy          Cvecz           Pxx            Pyy            Pzz           Volume    
+         0  -5.7354         0.76888096     0.76888096    -6.036071e-17  -5.5511151e-17  0.76888096     0.76888096     0.76888096     0              0.76888096     6.70824        6.70824        6.70824        0.90909091   
+Loop time of 8.83e-07 on 1 procs for 0 steps with 1 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 8.83e-07   |            |       |100.00
+
+Nlocal:              1 ave           1 max           1 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             63 ave          63 max          63 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 6
+Ave neighs/atom = 6
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.fcc.primitive.g++.4 b/examples/triclinic/log.8Apr24.fcc.primitive.g++.4
new file mode 100644
index 0000000000..651da16e79
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.fcc.primitive.g++.4
@@ -0,0 +1,77 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
+# general triclinic box for fcc lattice primitive cell
+
+lattice       custom 1.1 a2 0.0 0.5 0.5 a3 0.5 0.0 0.5 a1 0.5 0.5 0.0               basis 0.0 0.0 0.0 triclinic/general
+Lattice spacing in x,y,z = 2.1747238 1.2555773 0.88782726
+
+create_box    1 NULL 0 1 0 1 0 1
+Created triclinic box = (0 0 0) to (1.0873619 0.94168301 0.88782726) with tilt (0.54368094 0.54368094 0.31389434)
+WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
+  1 by 2 by 2 MPI processor grid
+create_atoms  1 box
+Created 1 atoms
+  using lattice units in triclinic box = (0 0 0) to (1.0873619 0.94168301 0.88782726) with tilt (0.54368094 0.54368094 0.31389434)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.fcc.primitive triclinic/general
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.2
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz               cvecx cvecy cvecz pxx pyy pzz vol
+thermo_modify triclinic/general yes
+
+dump          1 all custom 100 tmp.dump.fcc.primitive id type x y z
+dump_modify   1 triclinic/general yes
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.2
+  ghost atom cutoff = 1.2
+  binsize = 0.6, bins = 4 3 2
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/3d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.973 | 3.005 | 3.098 Mbytes
+   Step         PotEng         Avecx          Avecy          Avecz          Bvecx          Bvecy          Bvecz          Cvecx          Cvecy          Cvecz           Pxx            Pyy            Pzz           Volume    
+         0  -5.7354         0.76888096     0.76888096    -6.036071e-17  -5.5511151e-17  0.76888096     0.76888096     0.76888096     0              0.76888096     6.70824        6.70824        6.70824        0.90909091   
+Loop time of 1.7905e-06 on 4 procs for 0 steps with 1 atoms
+
+55.9% 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          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.791e-06  |            |       |100.00
+
+Nlocal:           0.25 ave           1 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost:          35.75 ave          36 max          35 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs:            1.5 ave           6 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 6
+Ave neighs/atom = 6
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.hex.orthog.g++.1 b/examples/triclinic/log.8Apr24.hex.orthog.g++.1
new file mode 100644
index 0000000000..001f2300e4
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.hex.orthog.g++.1
@@ -0,0 +1,76 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+# orthogonal box for 2d hex lattice unit cell
+
+dimension     2
+
+lattice       hex 1.0
+Lattice spacing in x,y,z = 1.0745699 1.8612097 1.0745699
+
+region        mybox block 0 1 0 1 -0.5 0.5
+create_box    1 mybox
+Created orthogonal box = (0 0 -0.53728497) to (1.0745699 1.8612097 0.53728497)
+  1 by 1 by 1 MPI processor grid
+create_atoms  1 box
+Created 2 atoms
+  using lattice units in orthogonal box = (0 0 -0.53728497) to (1.0745699 1.8612097 0.53728497)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.hex.orthog
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy bvecx bvecy pxx pyy vol
+
+dump          1 all custom 100 tmp.dump.hex.orthog id type x y z
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.1
+  ghost atom cutoff = 1.1
+  binsize = 0.55, bins = 2 4 2
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.054 | 3.054 | 3.054 Mbytes
+   Step         PotEng         Avecx          Avecy          Bvecx          Bvecy           Pxx            Pyy           Volume    
+         0  -2.7317286      1.0745699      0              0              1.8612097      6.9923141      6.9923141      2            
+Loop time of 9.26e-07 on 1 procs for 0 steps with 2 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 9.26e-07   |            |       |100.00
+
+Nlocal:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             15 ave          15 max          15 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 6
+Ave neighs/atom = 3
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.hex.orthog.g++.4 b/examples/triclinic/log.8Apr24.hex.orthog.g++.4
new file mode 100644
index 0000000000..880d532957
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.hex.orthog.g++.4
@@ -0,0 +1,77 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
+# orthogonal box for 2d hex lattice unit cell
+
+dimension     2
+
+lattice       hex 1.0
+Lattice spacing in x,y,z = 1.0745699 1.8612097 1.0745699
+
+region        mybox block 0 1 0 1 -0.5 0.5
+create_box    1 mybox
+Created orthogonal box = (0 0 -0.53728497) to (1.0745699 1.8612097 0.53728497)
+  2 by 2 by 1 MPI processor grid
+create_atoms  1 box
+Created 2 atoms
+  using lattice units in orthogonal box = (0 0 -0.53728497) to (1.0745699 1.8612097 0.53728497)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.hex.orthog
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy bvecx bvecy pxx pyy vol
+
+dump          1 all custom 100 tmp.dump.hex.orthog id type x y z
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.1
+  ghost atom cutoff = 1.1
+  binsize = 0.55, bins = 2 4 2
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.945 | 2.945 | 2.945 Mbytes
+   Step         PotEng         Avecx          Avecy          Bvecx          Bvecy           Pxx            Pyy           Volume    
+         0  -2.7317286      1.0745699      0              0              1.8612097      6.9923141      6.9923141      2            
+Loop time of 1.9155e-06 on 4 procs for 0 steps with 2 atoms
+
+52.2% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.915e-06  |            |       |100.00
+
+Nlocal:            0.5 ave           1 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:           11.5 ave          12 max          11 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:            1.5 ave           3 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 6
+Ave neighs/atom = 3
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.hex.primitive.g++.1 b/examples/triclinic/log.8Apr24.hex.primitive.g++.1
new file mode 100644
index 0000000000..71f3fc6d13
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.hex.primitive.g++.1
@@ -0,0 +1,78 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+# general triclinic box for 2d hex lattice primitive cell
+
+dimension     2
+
+lattice       custom 1.0 a1 1.0 0.0 0.0 a2 0.5 0.86602540378 0.0               a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 triclinic/general
+Lattice spacing in x,y,z = 1.6118549 0.93060486 1.0745699
+
+create_box    1 NULL 0 1 0 1 -0.5 0.5
+Created triclinic box = (0 0 -0.53728497) to (1.0745699 0.93060486 0.53728497) with tilt (0.53728497 0 0)
+WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
+  1 by 1 by 1 MPI processor grid
+create_atoms  1 box
+Created 1 atoms
+  using lattice units in triclinic box = (0 0 -0.53728497) to (1.0745699 0.93060486 0.53728497) with tilt (0.53728497 0 0)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.hex.primitive triclinic/general
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy bvecx bvecy pxx pyy vol
+thermo_modify triclinic/general yes
+
+dump          1 all custom 100 tmp.dump.hex.primitive id type x y z
+dump_modify   1 triclinic/general yes
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.1
+  ghost atom cutoff = 1.1
+  binsize = 0.55, bins = 3 2 2
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/2d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
+   Step         PotEng         Avecx          Avecy          Bvecx          Bvecy           Pxx            Pyy           Volume    
+         0  -2.7317286      1.0745699      0              0.53728497     0.93060486     6.9923141      6.9923141      1            
+Loop time of 1.03e-06 on 1 procs for 0 steps with 1 atoms
+
+97.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.03e-06   |            |       |100.00
+
+Nlocal:              1 ave           1 max           1 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             15 ave          15 max          15 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              3 ave           3 max           3 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3
+Ave neighs/atom = 3
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.hex.primitive.g++.4 b/examples/triclinic/log.8Apr24.hex.primitive.g++.4
new file mode 100644
index 0000000000..b7703b2678
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.hex.primitive.g++.4
@@ -0,0 +1,79 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
+# general triclinic box for 2d hex lattice primitive cell
+
+dimension     2
+
+lattice       custom 1.0 a1 1.0 0.0 0.0 a2 0.5 0.86602540378 0.0               a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 triclinic/general
+Lattice spacing in x,y,z = 1.6118549 0.93060486 1.0745699
+
+create_box    1 NULL 0 1 0 1 -0.5 0.5
+Created triclinic box = (0 0 -0.53728497) to (1.0745699 0.93060486 0.53728497) with tilt (0.53728497 0 0)
+WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
+  2 by 2 by 1 MPI processor grid
+create_atoms  1 box
+Created 1 atoms
+  using lattice units in triclinic box = (0 0 -0.53728497) to (1.0745699 0.93060486 0.53728497) with tilt (0.53728497 0 0)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.hex.primitive triclinic/general
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy bvecx bvecy pxx pyy vol
+thermo_modify triclinic/general yes
+
+dump          1 all custom 100 tmp.dump.hex.primitive id type x y z
+dump_modify   1 triclinic/general yes
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.1
+  ghost atom cutoff = 1.1
+  binsize = 0.55, bins = 3 2 2
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/2d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.953 | 2.953 | 2.953 Mbytes
+   Step         PotEng         Avecx          Avecy          Bvecx          Bvecy           Pxx            Pyy           Volume    
+         0  -2.7317286      1.0745699      0              0.53728497     0.93060486     6.9923141      6.9923141      1            
+Loop time of 2.45225e-06 on 4 procs for 0 steps with 1 atoms
+
+61.2% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.452e-06  |            |       |100.00
+
+Nlocal:           0.25 ave           1 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost:           8.75 ave           9 max           8 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs:           0.75 ave           3 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 3
+Ave neighs/atom = 3
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.sq2.orthog.g++.1 b/examples/triclinic/log.8Apr24.sq2.orthog.g++.1
new file mode 100644
index 0000000000..bae7c7eae1
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.sq2.orthog.g++.1
@@ -0,0 +1,76 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+# orthogonal box for 2d sq2 lattice unit cell
+
+dimension     2
+
+lattice       sq2 1.1
+Lattice spacing in x,y,z = 1.3483997 1.3483997 1.3483997
+
+region        mybox block 0 1 0 1 -0.5 0.5
+create_box    1 mybox
+Created orthogonal box = (0 0 -0.67419986) to (1.3483997 1.3483997 0.67419986)
+  1 by 1 by 1 MPI processor grid
+create_atoms  1 box
+Created 2 atoms
+  using lattice units in orthogonal box = (0 0 -0.67419986) to (1.3483997 1.3483997 0.67419986)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.sq2.orthog
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy bvecx bvecy pxx pyy vol
+
+dump          1 all custom 100 tmp.dump.sq2.orthog id type x y z
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.1
+  ghost atom cutoff = 1.1
+  binsize = 0.55, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.046 | 3.046 | 3.046 Mbytes
+   Step         PotEng         Avecx          Avecy          Bvecx          Bvecy           Pxx            Pyy           Volume    
+         0   3.524488       1.3483997      0              0              1.3483997      58.400021      58.400021      1.8181818    
+Loop time of 9.37e-07 on 1 procs for 0 steps with 2 atoms
+
+106.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 9.37e-07   |            |       |100.00
+
+Nlocal:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             11 ave          11 max          11 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              4 ave           4 max           4 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 4
+Ave neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.sq2.orthog.g++.4 b/examples/triclinic/log.8Apr24.sq2.orthog.g++.4
new file mode 100644
index 0000000000..c54078ae97
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.sq2.orthog.g++.4
@@ -0,0 +1,77 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
+# orthogonal box for 2d sq2 lattice unit cell
+
+dimension     2
+
+lattice       sq2 1.1
+Lattice spacing in x,y,z = 1.3483997 1.3483997 1.3483997
+
+region        mybox block 0 1 0 1 -0.5 0.5
+create_box    1 mybox
+Created orthogonal box = (0 0 -0.67419986) to (1.3483997 1.3483997 0.67419986)
+  2 by 2 by 1 MPI processor grid
+create_atoms  1 box
+Created 2 atoms
+  using lattice units in orthogonal box = (0 0 -0.67419986) to (1.3483997 1.3483997 0.67419986)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.sq2.orthog
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy bvecx bvecy pxx pyy vol
+
+dump          1 all custom 100 tmp.dump.sq2.orthog id type x y z
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.1
+  ghost atom cutoff = 1.1
+  binsize = 0.55, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.937 | 2.937 | 2.937 Mbytes
+   Step         PotEng         Avecx          Avecy          Bvecx          Bvecy           Pxx            Pyy           Volume    
+         0   3.524488       1.3483997      0              0              1.3483997      58.400021      58.400021      1.8181818    
+Loop time of 1.703e-06 on 4 procs for 0 steps with 2 atoms
+
+29.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.703e-06  |            |       |100.00
+
+Nlocal:            0.5 ave           1 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:            7.5 ave           8 max           7 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:              1 ave           2 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 4
+Ave neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.sq2.primitive.g++.1 b/examples/triclinic/log.8Apr24.sq2.primitive.g++.1
new file mode 100644
index 0000000000..07195085ae
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.sq2.primitive.g++.1
@@ -0,0 +1,77 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+# general triclinic box for 2d sq2 lattice primitive cell
+
+dimension     2
+
+lattice       custom 1.1 a1 0.5 -0.5 0.0 a2 0.5 0.5 0.0 a3 0.0 0.0 1.0               basis 0.0 0.0 0.0 triclinic/general
+Lattice spacing in x,y,z = 0.95346259 0.95346259 1.3483997
+
+create_box    1 NULL 0 1 0 1 -0.5 0.5
+Created triclinic box = (0 0 -0.67419986) to (0.95346259 0.95346259 0.67419986) with tilt (-1.110223e-16 0 0)
+  1 by 1 by 1 MPI processor grid
+create_atoms  1 box
+Created 1 atoms
+  using lattice units in triclinic box = (0 0 -0.67419986) to (0.95346259 0.95346259 0.67419986) with tilt (-1.110223e-16 0 0)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.sq2.primitive triclinic/general
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy bvecx bvecy pxx pyy vol
+thermo_modify triclinic/general yes
+
+dump          1 all custom 100 tmp.dump.sq2.primitive id type x y z
+dump_modify   1 triclinic/general yes
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.1
+  ghost atom cutoff = 1.1
+  binsize = 0.55, bins = 2 2 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/2d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.937 | 2.937 | 2.937 Mbytes
+   Step         PotEng         Avecx          Avecy          Bvecx          Bvecy           Pxx            Pyy           Volume    
+         0   3.524488       0.67419986    -0.67419986     0.67419986     0.67419986     58.400021      58.400021      0.90909091   
+Loop time of 8.38e-07 on 1 procs for 0 steps with 1 atoms
+
+119.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 8.38e-07   |            |       |100.00
+
+Nlocal:              1 ave           1 max           1 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             15 ave          15 max          15 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2
+Ave neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/triclinic/log.8Apr24.sq2.primitive.g++.4 b/examples/triclinic/log.8Apr24.sq2.primitive.g++.4
new file mode 100644
index 0000000000..1f2c758d65
--- /dev/null
+++ b/examples/triclinic/log.8Apr24.sq2.primitive.g++.4
@@ -0,0 +1,78 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
+WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
+# general triclinic box for 2d sq2 lattice primitive cell
+
+dimension     2
+
+lattice       custom 1.1 a1 0.5 -0.5 0.0 a2 0.5 0.5 0.0 a3 0.0 0.0 1.0               basis 0.0 0.0 0.0 triclinic/general
+Lattice spacing in x,y,z = 0.95346259 0.95346259 1.3483997
+
+create_box    1 NULL 0 1 0 1 -0.5 0.5
+Created triclinic box = (0 0 -0.67419986) to (0.95346259 0.95346259 0.67419986) with tilt (-1.110223e-16 0 0)
+  2 by 2 by 1 MPI processor grid
+create_atoms  1 box
+Created 1 atoms
+  using lattice units in triclinic box = (0 0 -0.67419986) to (0.95346259 0.95346259 0.67419986) with tilt (-1.110223e-16 0 0)
+  create_atoms CPU = 0.000 seconds
+
+mass          * 1.0
+
+write_data    tmp.data.sq2.primitive triclinic/general
+System init for write_data ...
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+
+pair_style    lj/cut 1.1
+pair_coeff    * * 1.0 1.0
+
+neighbor      0.0 bin
+
+thermo_style  custom step pe avecx avecy bvecx bvecy pxx pyy vol
+thermo_modify triclinic/general yes
+
+dump          1 all custom 100 tmp.dump.sq2.primitive id type x y z
+dump_modify   1 triclinic/general yes
+
+run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.1
+  ghost atom cutoff = 1.1
+  binsize = 0.55, bins = 2 2 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/2d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.953 | 2.953 | 2.953 Mbytes
+   Step         PotEng         Avecx          Avecy          Bvecx          Bvecy           Pxx            Pyy           Volume    
+         0   3.524488       0.67419986    -0.67419986     0.67419986     0.67419986     58.400021      58.400021      0.90909091   
+Loop time of 1.91525e-06 on 4 procs for 0 steps with 1 atoms
+
+52.2% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.915e-06  |            |       |100.00
+
+Nlocal:           0.25 ave           1 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost:           8.75 ave           9 max           8 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs:            0.5 ave           2 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 2
+Ave neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00

From 81ce8ecdd04b64ad9a4d381aba1be91145d8c9a7 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Mon, 8 Apr 2024 17:30:18 -0600
Subject: [PATCH 092/149] tweak README

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

diff --git a/examples/README b/examples/README
index c2166a0d20..86d14e7078 100644
--- a/examples/README
+++ b/examples/README
@@ -115,7 +115,7 @@ tad:      temperature-accelerated dynamics of vacancy diffusion in bulk Si
 template: examples for using atom_style template and comparing to atom style molecular
 tersoff:  regression test input for Tersoff variants
 threebody: regression test input for a variety of threebody potentials
-triclinic: general triclinic simulation box examples
+triclinic: general triclinic simulation boxes versus orthogonal boxes
 ttm:      two-temeperature model examples
 vashishta: models using the Vashishta potential
 voronoi:  Voronoi tesselation via compute voronoi/atom command

From 21512df26462ff45d99f3a7b88266b8b74dd6f64 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Mon, 8 Apr 2024 17:59:44 -0600
Subject: [PATCH 093/149] update doc for dump_modify triclinic/general keyword

---
 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 20460259ec..a9b71a98e2 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -960,7 +960,7 @@ The option defaults are
 * sort = id for dump styles *dcd*, *xtc*, and *xyz*
 * thresh = none
 * time = no
-* triclinic/general not specified
+* triclinic/general no
 * units = no
 * unwrap = no
 

From 41f518ede7be331f766895e91fee6c09ca9d98e5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Apr 2024 00:57:15 -0400
Subject: [PATCH 094/149] repulsive is r^12 not r^6

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

diff --git a/src/EXTRA-PAIR/pair_pedone.cpp b/src/EXTRA-PAIR/pair_pedone.cpp
index 4e634b3dfc..59b883b2c5 100644
--- a/src/EXTRA-PAIR/pair_pedone.cpp
+++ b/src/EXTRA-PAIR/pair_pedone.cpp
@@ -107,7 +107,7 @@ void PairPedone::compute(int eflag, int vflag)
         r = sqrt(rsq);
         dr = r - r0[itype][jtype];
         dexp = exp(-alpha[itype][jtype] * dr);
-        fpair = pedone1[itype][jtype] * (dexp * dexp - dexp) / r - pedone2[itype][jtype] * r6inv * r2inv;
+        fpair = pedone1[itype][jtype] * (dexp * dexp - dexp) / r - pedone2[itype][jtype] * r6inv * r6inv * r2inv;
         fpair *= factor_lj;
 
         f[i][0] += delx * fpair;
@@ -120,7 +120,7 @@ void PairPedone::compute(int eflag, int vflag)
         }
 
         if (eflag) {
-          evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - c0[itype][jtype] * r6inv -
+          evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - c0[itype][jtype] * r6inv * r6inv -
               offset[itype][jtype];
           evdwl *= factor_lj;
         }
@@ -224,12 +224,12 @@ double PairPedone::init_one(int i, int j)
   if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
 
   pedone1[i][j] = 2.0 * d0[i][j] * alpha[i][j];
-  pedone2[i][j] = 6.0 * c0[i][j];
+  pedone2[i][j] = 12.0 * c0[i][j];
 
   if (offset_flag) {
     double alpha_dr = -alpha[i][j] * (cut[i][j] - r0[i][j]);
     offset[i][j] =
-        d0[i][j] * (exp(2.0 * alpha_dr) - 2.0 * exp(alpha_dr)) - c0[i][j] / pow(cut[i][j], 6.0);
+        d0[i][j] * (exp(2.0 * alpha_dr) - 2.0 * exp(alpha_dr)) - c0[i][j] / pow(cut[i][j], 12.0);
   } else
     offset[i][j] = 0.0;
 
@@ -362,10 +362,10 @@ double PairPedone::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq
   dexp = exp(-alpha[itype][jtype] * dr);
   r2inv = 1.0 / rsq;
   r6inv = r2inv * r2inv * r2inv;
-  fforce = pedone1[itype][jtype] * (dexp * dexp - dexp) / r - pedone2[itype][jtype] * r6inv * r2inv;
+  fforce = pedone1[itype][jtype] * (dexp * dexp - dexp) / r - pedone2[itype][jtype] * r6inv * r6inv * r2inv;
   fforce *= factor_lj;
 
-  phi = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - c0[itype][jtype] * r6inv -
+  phi = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - c0[itype][jtype] * r6inv * r6inv -
       offset[itype][jtype];
   return factor_lj * phi;
 }

From 0021042dab6626b855701fc22a7f08fc267986df Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Apr 2024 00:57:26 -0400
Subject: [PATCH 095/149] add test

---
 .../tests/atomic-pair-pedone.yaml             | 108 ++++++++++++++++++
 1 file changed, 108 insertions(+)
 create mode 100644 unittest/force-styles/tests/atomic-pair-pedone.yaml

diff --git a/unittest/force-styles/tests/atomic-pair-pedone.yaml b/unittest/force-styles/tests/atomic-pair-pedone.yaml
new file mode 100644
index 0000000000..bde9c0657d
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-pedone.yaml
@@ -0,0 +1,108 @@
+---
+lammps_version: 7 Feb 2024
+tags: generated
+date_generated: Tue Apr  9 00:55:35 2024
+epsilon: 7.5e-13
+skip_tests:
+prerequisites: ! |
+  pair pedone
+  pair coul/dsf
+pre_commands: ! |
+  echo screen
+  atom_modify     map array
+  units           metal
+  atom_style      charge
+  lattice         fcc 4.01
+  region          box block 0 2 0 2 0 2
+  create_box      2 box
+  create_atoms    1 box
+  displace_atoms  all random 0.1 0.1 0.1 623426
+  mass            1 40.0
+  mass            2 16.0
+  set type 1 type/fraction 2 0.5 998877
+  set type 1 charge 1.2
+  set type 2 charge -1.2
+  velocity all create 100 4534624 loop geom
+post_commands: ! ""
+input_file: in.empty
+pair_style: hybrid/overlay pedone 8.0 coul/dsf 0.05 8.0
+pair_coeff: ! |
+  * *  coul/dsf
+  1 2 pedone 0.030211 2.241334 2.923245 5.0
+extract: ! ""
+natoms: 32
+init_vdwl: -0.0665310358219357
+init_coul: -127.6163776098739
+init_stress: ! |-
+  -2.3798091859476976e+01 -4.4301374997327507e+01 -2.5216703497806876e+01  5.0033445416457871e+00  1.9280305667155409e-01 -5.7276232523726684e+01
+init_forces: ! |2
+    1  1.3073632326534870e+00 -3.2429738681742792e+00 -1.7099417191488684e+00
+    2 -8.3705036138414046e-01  8.0353584266171616e+00  3.3913682687834732e+00
+    3  1.0818560581145067e+00  6.9099132514034567e-01  6.1167556058935659e+00
+    4 -6.2710844064358016e+00 -8.8172863711956779e+00 -6.6684534850188211e+00
+    5  2.8009275201722472e-01 -1.4786965014380788e+00  2.1321277444024961e-01
+    6 -9.9288989703360309e-02  3.0598447946183049e+00  2.6318103453792299e+00
+    7 -3.0354727856072219e+00  1.3185608958051598e+00  3.6234871371363413e+00
+    8  5.0107973369153367e+00 -4.9678283026883481e+00 -6.1723724169003669e+00
+    9 -6.1984644705075898e+00 -2.9799814227893018e+00 -1.3748441482899776e+00
+   10  6.8107536285568315e-02 -8.8739069067339749e+00 -3.7681638042376306e+00
+   11  1.8234653652797568e+00  1.2131153395750858e+00 -4.4370356369254527e+00
+   12 -3.9291120685394301e+00  8.8691853439950759e+00 -1.5692168730612222e+00
+   13  4.6702794079865138e+00 -4.6169163979594021e+00 -1.3122734601037633e+00
+   14  4.1773041925805263e-02 -2.3547324460288279e+00 -1.6447279353216786e+00
+   15  2.0722365833660721e+00 -1.0019422555023627e+00  2.6104073487219348e+00
+   16  4.2916783350614631e+00  5.5096169144968741e+00  2.3006724289969618e-01
+   17  2.4082498440860594e+00  2.6696787176560446e+00  3.5128993885525173e+00
+   18  3.4517652966369141e+00 -4.1426989575687410e+00  4.2176442979879578e+00
+   19 -1.1176046147684231e+00  5.0328940398931588e+00  6.1257519380014980e+00
+   20  4.7468509231464573e+00  4.2199469597557107e+00 -8.2329699129842933e+00
+   21  5.0020061977281172e-01 -3.3647150847104186e+00 -3.4598887524741211e+00
+   22  1.9520506419122936e+00  2.3651979923945348e+00  1.9720181797014360e+00
+   23  3.2442966569252922e+00  9.2843216833145159e-01  4.6188329227490641e+00
+   24 -4.6575946049950279e+00  1.0967687663839022e-01 -3.9976316192604568e+00
+   25 -8.9413785020343148e+00  2.4727210607473626e+00  3.7067442709566585e+00
+   26  1.1716874061013414e+00 -6.0736216396264444e+00  3.9845117464175828e-01
+   27  2.1387870187759774e+00 -9.1435206138264991e-01  3.4581293398123467e+00
+   28 -5.4478782535808978e+00  3.4790432145054266e+00  2.2429010192272485e+00
+   29 -7.5671696619957425e+00 -1.4582005613587536e+00 -3.9567849389679175e+00
+   30  3.1224812422083759e-01  1.3076893069851072e+00  1.5385761581288075e+00
+   31  3.8386055680087514e+00  2.2553686132183399e+00 -1.3274695466879629e+00
+   32  3.6897069703594849e+00  7.5053078678371288e-01 -9.7728316363125556e-01
+run_vdwl: -0.06742277561782369
+run_coul: -127.68271751195428
+run_stress: ! |-
+  -2.3806297178025492e+01 -4.4316895193195840e+01 -2.5254836072780368e+01  5.0209948497223582e+00  1.7055834472093545e-01 -5.7287494663992717e+01
+run_forces: ! |2
+    1  1.2997020641933310e+00 -3.2350239663736526e+00 -1.7050688745433809e+00
+    2 -8.3572424066532003e-01  8.0402293765737038e+00  3.3956062545914456e+00
+    3  1.0836471258632296e+00  6.9297747321803072e-01  6.1153135661464022e+00
+    4 -6.2598313349821311e+00 -8.8203556192829566e+00 -6.6665767701465706e+00
+    5  2.8322280654802090e-01 -1.4771118673264927e+00  2.1396008266630523e-01
+    6 -1.0141638512639295e-01  3.0591784597279652e+00  2.6305945323204964e+00
+    7 -3.0327048868034510e+00  1.3253988401192618e+00  3.6148521107105029e+00
+    8  5.0057890914166592e+00 -4.9739784269295777e+00 -6.1692202056525005e+00
+    9 -6.1952678012617710e+00 -2.9845508818852737e+00 -1.3859506135017998e+00
+   10  7.2013973735063797e-02 -8.8713720462743293e+00 -3.7634558911332556e+00
+   11  1.8266102164821385e+00  1.2110553137559839e+00 -4.4375333397769383e+00
+   12 -3.9283678636529071e+00  8.8766836484577585e+00 -1.5675220249481900e+00
+   13  4.6671019757569061e+00 -4.6201133188920203e+00 -1.3187332792825426e+00
+   14  4.1324530662546217e-02 -2.3574074558279050e+00 -1.6491327637571114e+00
+   15  2.0724652949927189e+00 -1.0072438369203511e+00  2.6085158617913011e+00
+   16  4.2913453088923355e+00  5.5135935278125805e+00  2.3755962717306273e-01
+   17  2.4090363829763493e+00  2.6711900471236665e+00  3.5092518478983830e+00
+   18  3.4519384641582418e+00 -4.1370490877871635e+00  4.2170627035346584e+00
+   19 -1.1267691964120170e+00  5.0181960916494441e+00  6.1207484114782122e+00
+   20  4.7395717088127745e+00  4.2218111236699922e+00 -8.2319492899736098e+00
+   21  5.0413228805427845e-01 -3.3662581690603286e+00 -3.4574827782114883e+00
+   22  1.9368660298654901e+00  2.3535304623628788e+00  1.9730945530970232e+00
+   23  3.2407032811058474e+00  9.3194240849096033e-01  4.6146963207580685e+00
+   24 -4.6585790572421297e+00  1.1264779359215171e-01 -3.9896650383731758e+00
+   25 -8.9353959619243408e+00  2.4769382206126074e+00  3.7113283637479162e+00
+   26  1.1651058966335510e+00 -6.0789379918512596e+00  3.9471356227450671e-01
+   27  2.1418176560595272e+00 -9.0723166884109441e-01  3.4625358129121455e+00
+   28 -5.4304579326347566e+00  3.4796974840787547e+00  2.2387217391439576e+00
+   29 -7.5603224440934609e+00 -1.4579783287307631e+00 -3.9593966192449592e+00
+   30  3.1089926399240131e-01  1.2987447699936268e+00  1.5458045789601447e+00
+   31  3.8408561944824031e+00  2.2573619234607474e+00 -1.3282018241396365e+00
+   32  3.6806875501148628e+00  7.5343570128305359e-01 -9.7447061651936995e-01
+...

From 67faeb0130cfb18cb55fa7bbe9ea7e6f4c4cae69 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Apr 2024 07:42:25 -0400
Subject: [PATCH 096/149] correct sign for repulsive term

---
 src/EXTRA-PAIR/pair_pedone.cpp                |   8 +-
 .../tests/atomic-pair-pedone.yaml             | 142 +++++++++---------
 2 files changed, 75 insertions(+), 75 deletions(-)

diff --git a/src/EXTRA-PAIR/pair_pedone.cpp b/src/EXTRA-PAIR/pair_pedone.cpp
index 59b883b2c5..b6e0f8b03c 100644
--- a/src/EXTRA-PAIR/pair_pedone.cpp
+++ b/src/EXTRA-PAIR/pair_pedone.cpp
@@ -107,7 +107,7 @@ void PairPedone::compute(int eflag, int vflag)
         r = sqrt(rsq);
         dr = r - r0[itype][jtype];
         dexp = exp(-alpha[itype][jtype] * dr);
-        fpair = pedone1[itype][jtype] * (dexp * dexp - dexp) / r - pedone2[itype][jtype] * r6inv * r6inv * r2inv;
+        fpair = pedone1[itype][jtype] * (dexp * dexp - dexp) / r + pedone2[itype][jtype] * r6inv * r6inv * r2inv;
         fpair *= factor_lj;
 
         f[i][0] += delx * fpair;
@@ -120,7 +120,7 @@ void PairPedone::compute(int eflag, int vflag)
         }
 
         if (eflag) {
-          evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - c0[itype][jtype] * r6inv * r6inv -
+          evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) + c0[itype][jtype] * r6inv * r6inv -
               offset[itype][jtype];
           evdwl *= factor_lj;
         }
@@ -362,10 +362,10 @@ double PairPedone::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq
   dexp = exp(-alpha[itype][jtype] * dr);
   r2inv = 1.0 / rsq;
   r6inv = r2inv * r2inv * r2inv;
-  fforce = pedone1[itype][jtype] * (dexp * dexp - dexp) / r - pedone2[itype][jtype] * r6inv * r6inv * r2inv;
+  fforce = pedone1[itype][jtype] * (dexp * dexp - dexp) / r + pedone2[itype][jtype] * r6inv * r6inv * r2inv;
   fforce *= factor_lj;
 
-  phi = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - c0[itype][jtype] * r6inv * r6inv -
+  phi = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) + c0[itype][jtype] * r6inv * r6inv -
       offset[itype][jtype];
   return factor_lj * phi;
 }
diff --git a/unittest/force-styles/tests/atomic-pair-pedone.yaml b/unittest/force-styles/tests/atomic-pair-pedone.yaml
index bde9c0657d..28ff3aabd4 100644
--- a/unittest/force-styles/tests/atomic-pair-pedone.yaml
+++ b/unittest/force-styles/tests/atomic-pair-pedone.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 7 Feb 2024
-tags: generated
-date_generated: Tue Apr  9 00:55:35 2024
+tags:
+date_generated: Tue Apr  9 07:44:34 2024
 epsilon: 7.5e-13
 skip_tests:
 prerequisites: ! |
@@ -31,78 +31,78 @@ pair_coeff: ! |
   1 2 pedone 0.030211 2.241334 2.923245 5.0
 extract: ! ""
 natoms: 32
-init_vdwl: -0.0665310358219357
+init_vdwl: -0.05846735245123568
 init_coul: -127.6163776098739
 init_stress: ! |-
-  -2.3798091859476976e+01 -4.4301374997327507e+01 -2.5216703497806876e+01  5.0033445416457871e+00  1.9280305667155409e-01 -5.7276232523726684e+01
+  -2.3766889264059056e+01 -4.4271670366067475e+01 -2.5180846524036202e+01  5.0038886969182466e+00  1.8669335074554186e-01 -5.7263597257471289e+01
 init_forces: ! |2
-    1  1.3073632326534870e+00 -3.2429738681742792e+00 -1.7099417191488684e+00
-    2 -8.3705036138414046e-01  8.0353584266171616e+00  3.3913682687834732e+00
-    3  1.0818560581145067e+00  6.9099132514034567e-01  6.1167556058935659e+00
-    4 -6.2710844064358016e+00 -8.8172863711956779e+00 -6.6684534850188211e+00
-    5  2.8009275201722472e-01 -1.4786965014380788e+00  2.1321277444024961e-01
-    6 -9.9288989703360309e-02  3.0598447946183049e+00  2.6318103453792299e+00
-    7 -3.0354727856072219e+00  1.3185608958051598e+00  3.6234871371363413e+00
-    8  5.0107973369153367e+00 -4.9678283026883481e+00 -6.1723724169003669e+00
-    9 -6.1984644705075898e+00 -2.9799814227893018e+00 -1.3748441482899776e+00
-   10  6.8107536285568315e-02 -8.8739069067339749e+00 -3.7681638042376306e+00
-   11  1.8234653652797568e+00  1.2131153395750858e+00 -4.4370356369254527e+00
-   12 -3.9291120685394301e+00  8.8691853439950759e+00 -1.5692168730612222e+00
-   13  4.6702794079865138e+00 -4.6169163979594021e+00 -1.3122734601037633e+00
-   14  4.1773041925805263e-02 -2.3547324460288279e+00 -1.6447279353216786e+00
-   15  2.0722365833660721e+00 -1.0019422555023627e+00  2.6104073487219348e+00
-   16  4.2916783350614631e+00  5.5096169144968741e+00  2.3006724289969618e-01
-   17  2.4082498440860594e+00  2.6696787176560446e+00  3.5128993885525173e+00
-   18  3.4517652966369141e+00 -4.1426989575687410e+00  4.2176442979879578e+00
-   19 -1.1176046147684231e+00  5.0328940398931588e+00  6.1257519380014980e+00
-   20  4.7468509231464573e+00  4.2199469597557107e+00 -8.2329699129842933e+00
-   21  5.0020061977281172e-01 -3.3647150847104186e+00 -3.4598887524741211e+00
-   22  1.9520506419122936e+00  2.3651979923945348e+00  1.9720181797014360e+00
-   23  3.2442966569252922e+00  9.2843216833145159e-01  4.6188329227490641e+00
-   24 -4.6575946049950279e+00  1.0967687663839022e-01 -3.9976316192604568e+00
-   25 -8.9413785020343148e+00  2.4727210607473626e+00  3.7067442709566585e+00
-   26  1.1716874061013414e+00 -6.0736216396264444e+00  3.9845117464175828e-01
-   27  2.1387870187759774e+00 -9.1435206138264991e-01  3.4581293398123467e+00
-   28 -5.4478782535808978e+00  3.4790432145054266e+00  2.2429010192272485e+00
-   29 -7.5671696619957425e+00 -1.4582005613587536e+00 -3.9567849389679175e+00
-   30  3.1224812422083759e-01  1.3076893069851072e+00  1.5385761581288075e+00
-   31  3.8386055680087514e+00  2.2553686132183399e+00 -1.3274695466879629e+00
-   32  3.6897069703594849e+00  7.5053078678371288e-01 -9.7728316363125556e-01
-run_vdwl: -0.06742277561782369
-run_coul: -127.68271751195428
+    1  1.3068329866550368e+00 -3.2426393314368136e+00 -1.7090059822217059e+00
+    2 -8.3708962469663994e-01  8.0332716327131255e+00  3.3880696306892157e+00
+    3  1.0817171269316166e+00  6.9121377930223904e-01  6.1164739509900095e+00
+    4 -6.2705188270402727e+00 -8.8174699380428727e+00 -6.6683743935745587e+00
+    5  2.8006317273000447e-01 -1.4785785338160322e+00  2.1291363801130675e-01
+    6 -9.9407772093842439e-02  3.0597043453576771e+00  2.6317878547215199e+00
+    7 -3.0340486322792599e+00  1.3184658303824097e+00  3.6223571622028894e+00
+    8  5.0115915641263573e+00 -4.9677051620674799e+00 -6.1712277135681015e+00
+    9 -6.1985573132343514e+00 -2.9794836727762029e+00 -1.3747449204783135e+00
+   10  6.8202263133821162e-02 -8.8740995444094821e+00 -3.7669178307548044e+00
+   11  1.8229752044042762e+00  1.2148573816886858e+00 -4.4347407582895784e+00
+   12 -3.9294213238803009e+00  8.8686068238310583e+00 -1.5696200877040254e+00
+   13  4.6671449089488757e+00 -4.6189653076982848e+00 -1.3124536997564062e+00
+   14  4.5651421484368113e-02 -2.3521973378049634e+00 -1.6447916834323362e+00
+   15  2.0718235766251047e+00 -1.0016787355222116e+00  2.6102514913196893e+00
+   16  4.2906354719273310e+00  5.5091935314875675e+00  2.3081189742020186e-01
+   17  2.4088963659786491e+00  2.6695675589930521e+00  3.5122235738936918e+00
+   18  3.4512362576614999e+00 -4.1430347952161721e+00  4.2175118122911428e+00
+   19 -1.1172781222643726e+00  5.0374260939675146e+00  6.1287692774066489e+00
+   20  4.7466340882928550e+00  4.2198180415705018e+00 -8.2329099903756351e+00
+   21  4.9922952432844170e-01 -3.3643476589192347e+00 -3.4586600244054257e+00
+   22  1.9519912199733915e+00  2.3651493661604901e+00  1.9718930394593539e+00
+   23  3.2436581993388014e+00  9.2909318945485386e-01  4.6199095913337018e+00
+   24 -4.6577163797485408e+00  1.0944440231458034e-01 -3.9975755528276791e+00
+   25 -8.9409463869190198e+00  2.4726478248668329e+00  3.7066236847004816e+00
+   26  1.1745295461487557e+00 -6.0775548138182502e+00  3.9173262687577626e-01
+   27  2.1387234883139223e+00 -9.1458060453528878e-01  3.4582641764483730e+00
+   28 -5.4502482566484289e+00  3.4786802718788201e+00  2.2450528597292503e+00
+   29 -7.5667651846088226e+00 -1.4577149705984696e+00 -3.9568568740165220e+00
+   30  3.1230549128026425e-01  1.3068114717904746e+00  1.5378868153458369e+00
+   31  3.8386185003687259e+00  2.2553073046534435e+00 -1.3273631790345837e+00
+   32  3.6895374447617666e+00  7.5079155624842708e-01 -9.7729039239942395e-01
+run_vdwl: -0.05936305172833948
+run_coul: -127.68271387147016
 run_stress: ! |-
-  -2.3806297178025492e+01 -4.4316895193195840e+01 -2.5254836072780368e+01  5.0209948497223582e+00  1.7055834472093545e-01 -5.7287494663992717e+01
+  -2.3775085785175861e+01 -4.4287200358424037e+01 -2.5219014434426338e+01  5.0215354612619398e+00  1.6449805968891407e-01 -5.7274887432938485e+01
 run_forces: ! |2
-    1  1.2997020641933310e+00 -3.2350239663736526e+00 -1.7050688745433809e+00
-    2 -8.3572424066532003e-01  8.0402293765737038e+00  3.3956062545914456e+00
-    3  1.0836471258632296e+00  6.9297747321803072e-01  6.1153135661464022e+00
-    4 -6.2598313349821311e+00 -8.8203556192829566e+00 -6.6665767701465706e+00
-    5  2.8322280654802090e-01 -1.4771118673264927e+00  2.1396008266630523e-01
-    6 -1.0141638512639295e-01  3.0591784597279652e+00  2.6305945323204964e+00
-    7 -3.0327048868034510e+00  1.3253988401192618e+00  3.6148521107105029e+00
-    8  5.0057890914166592e+00 -4.9739784269295777e+00 -6.1692202056525005e+00
-    9 -6.1952678012617710e+00 -2.9845508818852737e+00 -1.3859506135017998e+00
-   10  7.2013973735063797e-02 -8.8713720462743293e+00 -3.7634558911332556e+00
-   11  1.8266102164821385e+00  1.2110553137559839e+00 -4.4375333397769383e+00
-   12 -3.9283678636529071e+00  8.8766836484577585e+00 -1.5675220249481900e+00
-   13  4.6671019757569061e+00 -4.6201133188920203e+00 -1.3187332792825426e+00
-   14  4.1324530662546217e-02 -2.3574074558279050e+00 -1.6491327637571114e+00
-   15  2.0724652949927189e+00 -1.0072438369203511e+00  2.6085158617913011e+00
-   16  4.2913453088923355e+00  5.5135935278125805e+00  2.3755962717306273e-01
-   17  2.4090363829763493e+00  2.6711900471236665e+00  3.5092518478983830e+00
-   18  3.4519384641582418e+00 -4.1370490877871635e+00  4.2170627035346584e+00
-   19 -1.1267691964120170e+00  5.0181960916494441e+00  6.1207484114782122e+00
-   20  4.7395717088127745e+00  4.2218111236699922e+00 -8.2319492899736098e+00
-   21  5.0413228805427845e-01 -3.3662581690603286e+00 -3.4574827782114883e+00
-   22  1.9368660298654901e+00  2.3535304623628788e+00  1.9730945530970232e+00
-   23  3.2407032811058474e+00  9.3194240849096033e-01  4.6146963207580685e+00
-   24 -4.6585790572421297e+00  1.1264779359215171e-01 -3.9896650383731758e+00
-   25 -8.9353959619243408e+00  2.4769382206126074e+00  3.7113283637479162e+00
-   26  1.1651058966335510e+00 -6.0789379918512596e+00  3.9471356227450671e-01
-   27  2.1418176560595272e+00 -9.0723166884109441e-01  3.4625358129121455e+00
-   28 -5.4304579326347566e+00  3.4796974840787547e+00  2.2387217391439576e+00
-   29 -7.5603224440934609e+00 -1.4579783287307631e+00 -3.9593966192449592e+00
-   30  3.1089926399240131e-01  1.2987447699936268e+00  1.5458045789601447e+00
-   31  3.8408561944824031e+00  2.2573619234607474e+00 -1.3282018241396365e+00
-   32  3.6806875501148628e+00  7.5343570128305359e-01 -9.7447061651936995e-01
+    1  1.2991722692082786e+00 -3.2346896741423627e+00 -1.7041329770094276e+00
+    2 -8.3577389730915552e-01  8.0381530163215924e+00  3.3923109270711151e+00
+    3  1.0835047785054042e+00  6.9319911007073187e-01  6.1150295417259430e+00
+    4 -6.2592674457409263e+00 -8.8205393549813724e+00 -6.6664974877688721e+00
+    5  2.8319324224275277e-01 -1.4769949542028844e+00  2.1366042708413130e-01
+    6 -1.0153594962155643e-01  3.0590371871661279e+00  2.6305719846785136e+00
+    7 -3.0312781169981404e+00  1.3253014477860192e+00  3.6137212324460495e+00
+    8  5.0065920194766118e+00 -4.9738538898220481e+00 -6.1680653045217282e+00
+    9 -6.1953589072633033e+00 -2.9840507476418630e+00 -1.3858506137213893e+00
+   10  7.2110931001166223e-02 -8.8715664120515498e+00 -3.7622114666042830e+00
+   11  1.8261227725248501e+00  1.2127884088947380e+00 -4.4352512345078896e+00
+   12 -3.9286782746032927e+00  8.8761060543305845e+00 -1.5679267227812392e+00
+   13  4.6639719242626425e+00 -4.6221575223138132e+00 -1.3189131763776332e+00
+   14  4.5202926162814835e-02 -2.3548742883712031e+00 -1.6491976796732051e+00
+   15  2.0720535642022995e+00 -1.0069819281480463e+00  2.6083600468918844e+00
+   16  4.2902983639126537e+00  5.5131718679546795e+00  2.3830711385553280e-01
+   17  2.4096838033622459e+00  2.6710791048618789e+00  3.5085731540934209e+00
+   18  3.4514062725618015e+00 -4.1373868590762886e+00  4.2169294048595312e+00
+   19 -1.1264411792212099e+00  5.0227271243385347e+00  6.1237583999889607e+00
+   20  4.7393545880453329e+00  4.2216825100295452e+00 -8.2318896574215081e+00
+   21  5.0316022185802045e-01 -3.3658905024666987e+00 -3.4562503451177298e+00
+   22  1.9368078287723918e+00  2.3534799016713426e+00  1.9729696376413666e+00
+   23  3.2400632484576661e+00  9.3259676426325444e-01  4.6157700185053541e+00
+   24 -4.6586992607556210e+00  1.1241261874328348e-01 -3.9896118917888690e+00
+   25 -8.9349626587186393e+00  2.4768648221903695e+00  3.7112080381606569e+00
+   26  1.1679346190142463e+00 -6.0828712249034158e+00  3.8801942263557465e-01
+   27  2.1417538088342263e+00 -9.0746081465677486e-01  3.4626716637488029e+00
+   28 -5.4328133673274284e+00  3.4793352823397115e+00  2.2408588660642268e+00
+   29 -7.5599171237192415e+00 -1.4574882072609379e+00 -3.9594670101361755e+00
+   30  3.1095531392911402e-01  1.2978745340983431e+00  1.5451191860370526e+00
+   31  3.8408681082369638e+00  2.2573010571848813e+00 -1.3280944539185844e+00
+   32  3.6805155767070339e+00  7.5369556779361924e-01 -9.7447904413958231e-01
 ...

From a2ee2d57be08bedbed977dcba1239587f33a4ca6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Apr 2024 07:55:26 -0400
Subject: [PATCH 097/149] add OPENMP version and apply clang-format

---
 src/EXTRA-PAIR/pair_pedone.cpp                |  10 +-
 src/OPENMP/pair_pedone_omp.cpp                | 169 ++++++++++++++++++
 src/OPENMP/pair_pedone_omp.h                  |  48 +++++
 .../tests/atomic-pair-pedone.yaml             |   6 +-
 4 files changed, 230 insertions(+), 3 deletions(-)
 create mode 100644 src/OPENMP/pair_pedone_omp.cpp
 create mode 100644 src/OPENMP/pair_pedone_omp.h

diff --git a/src/EXTRA-PAIR/pair_pedone.cpp b/src/EXTRA-PAIR/pair_pedone.cpp
index b6e0f8b03c..c5f7f49117 100644
--- a/src/EXTRA-PAIR/pair_pedone.cpp
+++ b/src/EXTRA-PAIR/pair_pedone.cpp
@@ -11,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
 #include "pair_pedone.h"
 
 #include "atom.h"
@@ -107,7 +111,8 @@ void PairPedone::compute(int eflag, int vflag)
         r = sqrt(rsq);
         dr = r - r0[itype][jtype];
         dexp = exp(-alpha[itype][jtype] * dr);
-        fpair = pedone1[itype][jtype] * (dexp * dexp - dexp) / r + pedone2[itype][jtype] * r6inv * r6inv * r2inv;
+        fpair = pedone1[itype][jtype] * (dexp * dexp - dexp) / r +
+            pedone2[itype][jtype] * r6inv * r6inv * r2inv;
         fpair *= factor_lj;
 
         f[i][0] += delx * fpair;
@@ -362,7 +367,8 @@ double PairPedone::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq
   dexp = exp(-alpha[itype][jtype] * dr);
   r2inv = 1.0 / rsq;
   r6inv = r2inv * r2inv * r2inv;
-  fforce = pedone1[itype][jtype] * (dexp * dexp - dexp) / r + pedone2[itype][jtype] * r6inv * r6inv * r2inv;
+  fforce = pedone1[itype][jtype] * (dexp * dexp - dexp) / r +
+      pedone2[itype][jtype] * r6inv * r6inv * r2inv;
   fforce *= factor_lj;
 
   phi = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) + c0[itype][jtype] * r6inv * r6inv -
diff --git a/src/OPENMP/pair_pedone_omp.cpp b/src/OPENMP/pair_pedone_omp.cpp
new file mode 100644
index 0000000000..140816bfe4
--- /dev/null
+++ b/src/OPENMP/pair_pedone_omp.cpp
@@ -0,0 +1,169 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   This software is distributed under the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include "pair_pedone_omp.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neigh_list.h"
+#include "suffix.h"
+
+#include <cmath>
+
+#include "omp_compat.h"
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairPedoneOMP::PairPedoneOMP(LAMMPS *lmp) : PairPedone(lmp), ThrOMP(lmp, THR_PAIR)
+{
+  suffix_flag |= Suffix::OMP;
+  respa_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairPedoneOMP::compute(int eflag, int vflag)
+{
+  ev_init(eflag, vflag);
+
+  const int nall = atom->nlocal + atom->nghost;
+  const int nthreads = comm->nthreads;
+  const int inum = list->inum;
+
+#if defined(_OPENMP)
+#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag, vflag)
+#endif
+  {
+    int ifrom, ito, tid;
+
+    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
+    ThrData *thr = fix->get_thr(tid);
+    thr->timer(Timer::START);
+    ev_setup_thr(eflag, vflag, nall, eatom, vatom, nullptr, thr);
+
+    if (evflag) {
+      if (eflag) {
+        if (force->newton_pair)
+          eval<1, 1, 1>(ifrom, ito, thr);
+        else
+          eval<1, 1, 0>(ifrom, ito, thr);
+      } else {
+        if (force->newton_pair)
+          eval<1, 0, 1>(ifrom, ito, thr);
+        else
+          eval<1, 0, 0>(ifrom, ito, thr);
+      }
+    } else {
+      if (force->newton_pair)
+        eval<0, 0, 1>(ifrom, ito, thr);
+      else
+        eval<0, 0, 0>(ifrom, ito, thr);
+    }
+
+    thr->timer(Timer::PAIR);
+    reduce_thr(this, eflag, vflag, thr);
+  }    // end of omp parallel region
+}
+
+template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+void PairPedoneOMP::eval(int iifrom, int iito, ThrData *const thr)
+{
+  int i, j, ii, jj, jnum, itype, jtype;
+  double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
+  double rsq, r, r2inv, r6inv, dr, dexp, factor_lj;
+  int *ilist, *jlist, *numneigh, **firstneigh;
+
+  evdwl = 0.0;
+
+  const auto *_noalias const x = (dbl3_t *) atom->x[0];
+  auto *_noalias const f = (dbl3_t *) thr->get_f()[0];
+  const int *_noalias const type = atom->type;
+  const int nlocal = atom->nlocal;
+  const double *_noalias const special_lj = force->special_lj;
+  double fxtmp, fytmp, fztmp;
+
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = iifrom; ii < iito; ++ii) {
+
+    i = ilist[ii];
+    xtmp = x[i].x;
+    ytmp = x[i].y;
+    ztmp = x[i].z;
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    fxtmp = fytmp = fztmp = 0.0;
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j].x;
+      dely = ytmp - x[j].y;
+      delz = ztmp - x[j].z;
+      rsq = delx * delx + dely * dely + delz * delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r2inv = 1.0 / rsq;
+        r6inv = r2inv * r2inv * r2inv;
+        r = sqrt(rsq);
+        dr = r - r0[itype][jtype];
+        dexp = exp(-alpha[itype][jtype] * dr);
+        fpair = pedone1[itype][jtype] * (dexp * dexp - dexp) / r +
+            pedone2[itype][jtype] * r6inv * r6inv * r2inv;
+        fpair *= factor_lj;
+
+        fxtmp += delx * fpair;
+        fytmp += dely * fpair;
+        fztmp += delz * fpair;
+        if (NEWTON_PAIR || j < nlocal) {
+          f[j].x -= delx * fpair;
+          f[j].y -= dely * fpair;
+          f[j].z -= delz * fpair;
+        }
+
+        if (EFLAG) {
+          evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) + c0[itype][jtype] * r6inv * r6inv -
+              offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (EVFLAG)
+          ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, dely, delz, thr);
+      }
+    }
+    f[i].x += fxtmp;
+    f[i].y += fytmp;
+    f[i].z += fztmp;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairPedoneOMP::memory_usage()
+{
+  double bytes = memory_usage_thr();
+  bytes += PairPedone::memory_usage();
+
+  return bytes;
+}
diff --git a/src/OPENMP/pair_pedone_omp.h b/src/OPENMP/pair_pedone_omp.h
new file mode 100644
index 0000000000..8c23e86fcd
--- /dev/null
+++ b/src/OPENMP/pair_pedone_omp.h
@@ -0,0 +1,48 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(pedone/omp,PairPedoneOMP);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_PEDONE_OMP_H
+#define LMP_PAIR_PEDONE_OMP_H
+
+#include "pair_pedone.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class PairPedoneOMP : public PairPedone, public ThrOMP {
+
+ public:
+  PairPedoneOMP(class LAMMPS *);
+
+  void compute(int, int) override;
+  double memory_usage() override;
+
+ private:
+  template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+  void eval(int ifrom, int ito, ThrData *const thr);
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/unittest/force-styles/tests/atomic-pair-pedone.yaml b/unittest/force-styles/tests/atomic-pair-pedone.yaml
index 28ff3aabd4..ea97d9ee8c 100644
--- a/unittest/force-styles/tests/atomic-pair-pedone.yaml
+++ b/unittest/force-styles/tests/atomic-pair-pedone.yaml
@@ -29,7 +29,11 @@ pair_style: hybrid/overlay pedone 8.0 coul/dsf 0.05 8.0
 pair_coeff: ! |
   * *  coul/dsf
   1 2 pedone 0.030211 2.241334 2.923245 5.0
-extract: ! ""
+extract: ! |
+  c0 2
+  d0 2
+  r0 2
+  alpha 2
 natoms: 32
 init_vdwl: -0.05846735245123568
 init_coul: -127.6163776098739

From aeec608be68ffd44794005840ef6fa15ef32c979 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Apr 2024 09:06:24 -0400
Subject: [PATCH 098/149] partial docs also for future pedone/coul/long
 implementation

---
 doc/src/Commands_pair.rst |   1 +
 doc/src/pair_pedone.rst   | 142 ++++++++++++++++++++++++++++++++++++++
 doc/src/pair_style.rst    |  49 ++++++-------
 3 files changed, 168 insertions(+), 24 deletions(-)
 create mode 100644 doc/src/pair_pedone.rst

diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index 9bbe216dec..514785c15c 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -245,6 +245,7 @@ OPT.
    * :doc:`oxrna2/coaxstk <pair_oxrna2>`
    * :doc:`pace (k) <pair_pace>`
    * :doc:`pace/extrapolation (k) <pair_pace>`
+   * :doc:`pedone (o) <pair_pedone>`
    * :doc:`pod <pair_pod>`
    * :doc:`peri/eps <pair_peri>`
    * :doc:`peri/lps (o) <pair_peri>`
diff --git a/doc/src/pair_pedone.rst b/doc/src/pair_pedone.rst
new file mode 100644
index 0000000000..cb29167364
--- /dev/null
+++ b/doc/src/pair_pedone.rst
@@ -0,0 +1,142 @@
+.. index:: pair_style pedone
+.. index:: pair_style pedone/omp
+.. index:: pair_style pedone/coul/long
+.. index:: pair_style pedone/coul/long/omp
+
+pair_style pedone command
+=========================
+
+Accelerator Variants: *pedone/omp*
+
+pair_style pedone/coul/long command
+===================================
+
+Accelerator Variants: *pedone/coul/long*
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   pair_style style args
+
+* style = pedone* or *pedone/coul/long*
+* args = list of arguments for a particular style
+
+.. parsed-literal::
+
+    *pedone* args = cutoff
+      cutoff = global cutoff for Pedone interactions (distance units)
+    *pedone/coul/long* args = cutoff (cutoff2)
+      cutoff = global cutoff for Pedone (and Coulombic if only one arg) (distance units)
+      cutoff2 = global cutoff for Coulombic (optional) (distance units)
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   pair_style morse 2.5
+   pair_style morse/smooth/linear 2.5
+   pair_coeff * * 100.0 2.0 1.5
+   pair_coeff 1 1 100.0 2.0 1.5 3.0
+
+Description
+"""""""""""
+
+Pair style *pedone* computes the non-Coulomb interactions of the Pedone
+(or PMMCS) potential :ref:`Pedone <Pedone>` which combines Coulomb
+interactions, a Morse potential, and a repulsive :math:`r^{-12}`
+Lennard-Jones term (see below).  The plain *pedone* pair style is meant
+to be used in addition to a :doc:`Coulomb pair style <pair_coul>` via
+pair style :doc:`hybrid/overlay <pair_hybrid>` and thus allows to be
+combined with different Coulomb variants available in LAMMPS.
+
+Pair style *pedone/coul/long* includes the Coulomb part with a damping
+function applied so it can be used in conjunction with the
+:doc:`kspace_style <kspace_style>` command and its *ewald* or *pppm*
+option.  The Coulombic cutoff specified for this style means that
+pairwise interactions within this distance are computed directly;
+interactions outside that distance are computed in reciprocal space.
+This combination is the preferred way to compute the Pedone potential
+and should be simpler to use and faster than adding :doc:`pair style
+coul/long <pair_coul>` to pair style *pedone* via :doc:`pair style
+hybrid/overlay <pair_hybrid>`.
+
+.. math::
+
+   E =  \frac{C q_i q_j}{\epsilon  r}
+       + D_0 \left[ e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} \right]
+       + \frac{B_0}{r^{12}} \qquad r < r_c
+
+:math:`r_c` is the cutoff and :math:`C` is a conversion factor so that
+the entire Coulomb term is in energy units.
+
+The following coefficients must be defined for each pair of atoms
+types via the :doc:`pair_coeff <pair_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:
+
+* :math:`D_0` (energy units)
+* :math:`\alpha` (1/distance units)
+* :math:`r_0` (distance units)
+* :math:`C_0` (energy units)
+* cutoff (distance units)
+
+The last coefficient is optional.  If not specified, the global *pedone*
+cutoff is used.
+
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
+Mixing, shift, table, tail correction, restart, rRESPA info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+None of these pair styles support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.
+
+All of these pair styles support the :doc:`pair_modify <pair_modify>`
+shift option for the energy of the pair interaction.
+
+The :doc:`pair_modify <pair_modify>` table options are only relevant for
+pair style *pedone*
+
+None of these pair styles support the :doc:`pair_modify <pair_modify>`
+tail option for adding long-range tail corrections to energy and
+pressure.
+
+All of these pair styles write their information to :doc:`binary restart files <restart>`, so pair_style and pair_coeff commands do not need
+to be specified 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
+*inner*, *middle*, *outer* keywords.
+
+----------
+
+Restrictions
+""""""""""""
+
+The *morse/smooth/linear* pair style is only enabled if LAMMPS was
+built with the EXTRA-PAIR package.
+See the :doc:`Build package <Build_package>` page for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style */soft <pair_fep_soft>`
+
+Default
+"""""""
+
+none
+
+-------------
+
+.. _Pedone:
+
+**(Pedone)** A. Pedone, G. Malavasi, M. C. Menziani, A. N. Cormack, and U. Segre, J. Phys. Chem. B, 110, 11780 (2006)
diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst
index 53bf269e1c..0b8e6d2abb 100644
--- a/doc/src/pair_style.rst
+++ b/doc/src/pair_style.rst
@@ -275,30 +275,30 @@ accelerated styles exist.
 * :doc:`lj/smooth/linear <pair_lj_smooth_linear>` - linear smoothed LJ potential
 * :doc:`lj/switch3/coulgauss/long <pair_lj_switch3_coulgauss_long>` - smoothed LJ vdW potential with Gaussian electrostatics
 * :doc:`lj96/cut <pair_lj96>` - Lennard-Jones 9/6 potential
-* :doc:`local/density <pair_local_density>` - generalized basic local density potential
-* :doc:`lubricate <pair_lubricate>` - hydrodynamic lubrication forces
-* :doc:`lubricate/poly <pair_lubricate>` - hydrodynamic lubrication forces with polydispersity
-* :doc:`lubricateU <pair_lubricateU>` - hydrodynamic lubrication forces for Fast Lubrication Dynamics
-* :doc:`lubricateU/poly <pair_lubricateU>` - hydrodynamic lubrication forces for Fast Lubrication with polydispersity
+* :doc:`local/density <pair_local_density>` - Generalized basic local density potential
+* :doc:`lubricate <pair_lubricate>` - Hydrodynamic lubrication forces
+* :doc:`lubricate/poly <pair_lubricate>` - Hydrodynamic lubrication forces with polydispersity
+* :doc:`lubricateU <pair_lubricateU>` - Hydrodynamic lubrication forces for Fast Lubrication Dynamics
+* :doc:`lubricateU/poly <pair_lubricateU>` - Hydrodynamic lubrication forces for Fast Lubrication with polydispersity
 * :doc:`mdpd <pair_mesodpd>` - mDPD particle interactions
 * :doc:`mdpd/rhosum <pair_mesodpd>` - mDPD particle interactions for mass density
-* :doc:`meam <pair_meam>` - modified embedded atom method (MEAM)
-* :doc:`meam/ms <pair_meam>` - multi-state modified embedded atom method (MS-MEAM)
-* :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>` - 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:`meam <pair_meam>` - Modified embedded atom method (MEAM)
+* :doc:`meam/ms <pair_meam>` - Multi-state modified embedded atom method (MS-MEAM)
+* :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>` - 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:`mie/cut <pair_mie>` - Mie potential
-* :doc:`mm3/switch3/coulgauss/long <pair_lj_switch3_coulgauss_long>` - smoothed MM3 vdW potential with Gaussian electrostatics
+* :doc:`mm3/switch3/coulgauss/long <pair_lj_switch3_coulgauss_long>` - Smoothed MM3 vdW potential with Gaussian electrostatics
 * :doc:`momb <pair_momb>` - Many-Body Metal-Organic (MOMB) force field
 * :doc:`morse <pair_morse>` - Morse potential
-* :doc:`morse/smooth/linear <pair_morse>` - linear smoothed Morse potential
+* :doc:`morse/smooth/linear <pair_morse>` - Linear smoothed Morse potential
 * :doc:`morse/soft <pair_morse>` - Morse potential with a soft core
 * :doc:`multi/lucy <pair_multi_lucy>` - DPD potential with density-dependent force
 * :doc:`multi/lucy/rx <pair_multi_lucy_rx>` - reactive DPD potential with density-dependent force
-* :doc:`nb3b/harmonic <pair_nb3b>` - non-bonded 3-body harmonic potential
-* :doc:`nb3b/screened <pair_nb3b>` - non-bonded 3-body screened harmonic potential
+* :doc:`nb3b/harmonic <pair_nb3b>` - Non-bonded 3-body harmonic potential
+* :doc:`nb3b/screened <pair_nb3b>` - Non-bonded 3-body screened harmonic potential
 * :doc:`nm/cut <pair_nm>` - N-M potential
 * :doc:`nm/cut/coul/cut <pair_nm>` - N-M potential with cutoff Coulomb
 * :doc:`nm/cut/coul/long <pair_nm>` - N-M potential with long-range Coulomb
@@ -322,21 +322,22 @@ accelerated styles exist.
 * :doc:`oxrna2/xstk <pair_oxrna2>` -
 * :doc:`pace <pair_pace>` - Atomic Cluster Expansion (ACE) machine-learning potential
 * :doc:`pace/extrapolation <pair_pace>` - Atomic Cluster Expansion (ACE) machine-learning potential with extrapolation grades
+* :doc:`pedone <pair_pedone>` - Pedone (PMMCS) potential
 * :doc:`pod <pair_pod>` - Proper orthogonal decomposition (POD) machine-learning potential
-* :doc:`peri/eps <pair_peri>` - peridynamic EPS potential
-* :doc:`peri/lps <pair_peri>` - peridynamic LPS potential
-* :doc:`peri/pmb <pair_peri>` - peridynamic PMB potential
-* :doc:`peri/ves <pair_peri>` - peridynamic VES potential
-* :doc:`polymorphic <pair_polymorphic>` - polymorphic 3-body potential
+* :doc:`peri/eps <pair_peri>` - Peridynamic EPS potential
+* :doc:`peri/lps <pair_peri>` - Peridynamic LPS potential
+* :doc:`peri/pmb <pair_peri>` - Peridynamic PMB potential
+* :doc:`peri/ves <pair_peri>` - Peridynamic VES potential
+* :doc:`polymorphic <pair_polymorphic>` - Polymorphic 3-body potential
 * :doc:`python <pair_python>` -
 * :doc:`quip <pair_quip>` -
 * :doc:`rann <pair_rann>` -
 * :doc:`reaxff <pair_reaxff>` - ReaxFF potential
-* :doc:`rebo <pair_airebo>` - second generation REBO potential of Brenner
+* :doc:`rebo <pair_airebo>` - Second generation REBO potential of Brenner
 * :doc:`rebomos <pair_rebomos>` - REBOMoS potential for MoS2
 * :doc:`resquared <pair_resquared>` - Everaers RE-Squared ellipsoidal potential
-* :doc:`saip/metal <pair_saip_metal>` - interlayer potential for hetero-junctions formed with hexagonal 2D materials and metal surfaces
-* :doc:`sdpd/taitwater/isothermal <pair_sdpd_taitwater_isothermal>` - smoothed dissipative particle dynamics for water at isothermal conditions
+* :doc:`saip/metal <pair_saip_metal>` - Interlayer potential for hetero-junctions formed with hexagonal 2D materials and metal surfaces
+* :doc:`sdpd/taitwater/isothermal <pair_sdpd_taitwater_isothermal>` - Smoothed dissipative particle dynamics for water at isothermal conditions
 * :doc:`smatb <pair_smatb>` - Second Moment Approximation to the Tight Binding
 * :doc:`smatb/single <pair_smatb>` - Second Moment Approximation to the Tight Binding for single-element systems
 * :doc:`smd/hertz <pair_smd_hertz>` -

From 41591826fb09f8d3ae8c116a135d50f70b2e875e Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Tue, 9 Apr 2024 09:25:21 -0600
Subject: [PATCH 099/149] update 2 doc pages for DIELECTRIC package

---
 doc/src/atom_style.rst | 27 ++++++++++++++-------------
 doc/src/read_data.rst  | 25 +++++++++++--------------
 2 files changed, 25 insertions(+), 27 deletions(-)

diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst
index 60a85e0bcb..f11cdf54b9 100644
--- a/doc/src/atom_style.rst
+++ b/doc/src/atom_style.rst
@@ -283,21 +283,22 @@ Note that there may be additional arguments required along with the
 arguments are described on the :doc:`Howto body <Howto_body>` doc page.
 
 For the *dielectric* style, each particle can be either a physical
-particle (e.g. an ion), or an interface particle representing a boundary
-element between two regions of different dielectric constant. For
-interface particles, in addition to the properties associated with
-atom_style full, each particle also should be assigned a normal unit
-vector (defined by normx, normy, normz), an area (area/patch), the
+particle (e.g. an ion), or an interface particle representing a
+boundary element between two regions of different dielectric
+constant. For interface particles, in addition to the properties
+associated with atom_style full, each particle also should be assigned
+a unit dipole vector (mu) representing the direction of the induced
+dipole moment at each interface particle, an area (area/patch), the
 difference and mean of the dielectric constants of two sides of the
 interface along the direction of the normal vector (ed and em), the
-local dielectric constant at the boundary element (epsilon), and a mean
-local curvature (curv).  Physical particles must be assigned these
-values, as well, but only their local dielectric constants will be used;
-see documentation for associated :doc:`pair styles <pair_dielectric>`
-and :doc:`fixes <fix_polarize>`.  The distinction between the physical
-and interface particles is only meaningful when :doc:`fix polarize
-<fix_polarize>` commands are applied to the interface particles. This
-style is part of the DIELECTRIC package.
+local dielectric constant at the boundary element (epsilon), and a
+mean local curvature (curv).  Physical particles must be assigned
+these values, as well, but only their local dielectric constants will
+be used; see documentation for associated :doc:`pair styles
+<pair_dielectric>` and :doc:`fixes <fix_polarize>`.  The distinction
+between the physical and interface particles is only meaningful when
+:doc:`fix polarize <fix_polarize>` commands are applied to the
+interface particles. This style is part of the DIELECTRIC package.
 
 For the *dipole* style, a point dipole vector mu is defined for each
 point particle.  Note that if you wish the particles to be finite-size
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index 8dce9a5bcd..dd2f42e2a8 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -838,7 +838,7 @@ of analysis.
    * - charge
      - atom-ID atom-type q x y z
    * - dielectric
-     - atom-ID atom-type q x y z normx normy normz area ed em epsilon curvature
+     - atom-ID atom-type q x y z mux muy muz area ed em epsilon curvature
    * - dipole
      - atom-ID atom-type q x y z mux muy muz
    * - dpd
@@ -901,8 +901,6 @@ The per-atom values have these meanings and units, listed alphabetically:
 * mass = mass of particle (mass units)
 * molecule-ID = integer ID of molecule the atom belongs to
 * mux,muy,muz = components of dipole moment of atom (dipole units) (see general triclinic note below)
-* normx,normy,normz = components of dielectric dipole moment of atom (dipole
-  units) (see general triclinic note below)
 * q = charge on atom (charge units)
 * rho = density (need units) for SPH particles
 * sp = magnitude of magnetic spin of atom (Bohr magnetons)
@@ -928,17 +926,16 @@ zero.
 
    If the data file defines a general triclinic box, then the
    following per-atom values in the list above are per-atom vectors
-   which imply an orientation: (mux,muy,muz), (normx,normy,normz),
-   (spx,spy,spz).  This means they should be specified consistent with
-   the general triclinic box and its orientation relative to the
-   standard x,y,z coordinate axes.  For example a dipole moment vector
-   which will be in the +x direction once LAMMPS converts from a
-   general to restricted triclinic box, should be specified in the
-   data file in the direction of the **A** edge vector.  Likewise the
-   (x0,y0,z0) per-atom strain-free coordinates should be inside the
-   general triclinic simulation box as explained in the note above.
-   See the :doc:`Howto triclinic <Howto_triclinic>` doc page for more
-   details.
+   which imply an orientation: (mux,muy,muz) and (spx,spy,spz).  This
+   means they should be specified consistent with the general
+   triclinic box and its orientation relative to the standard x,y,z
+   coordinate axes.  For example a dipole moment vector which will be
+   in the +x direction once LAMMPS converts from a general to
+   restricted triclinic box, should be specified in the data file in
+   the direction of the **A** edge vector.  Likewise the (x0,y0,z0)
+   per-atom strain-free coordinates should be inside the general
+   triclinic simulation box as explained in the note above.  See the
+   :doc:`Howto triclinic <Howto_triclinic>` doc page for more details.
 
 The atom-ID is used to identify the atom throughout the simulation and
 in dump files.  Normally, it is a unique value from 1 to Natoms for

From 7ac84e18dd43d310091f7cc622e8bc41047223ea Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Apr 2024 21:35:45 -0400
Subject: [PATCH 100/149] remove references to non-existing pedone/coul/long,
 complete description

---
 doc/src/pair_pedone.rst | 93 +++++++++++++++++------------------------
 1 file changed, 39 insertions(+), 54 deletions(-)

diff --git a/doc/src/pair_pedone.rst b/doc/src/pair_pedone.rst
index cb29167364..52a45c32b1 100644
--- a/doc/src/pair_pedone.rst
+++ b/doc/src/pair_pedone.rst
@@ -1,17 +1,11 @@
 .. index:: pair_style pedone
 .. index:: pair_style pedone/omp
-.. index:: pair_style pedone/coul/long
-.. index:: pair_style pedone/coul/long/omp
 
 pair_style pedone command
 =========================
 
 Accelerator Variants: *pedone/omp*
 
-pair_style pedone/coul/long command
-===================================
-
-Accelerator Variants: *pedone/coul/long*
 
 Syntax
 """"""
@@ -20,48 +14,40 @@ Syntax
 
    pair_style style args
 
-* style = pedone* or *pedone/coul/long*
+* style = pedone*
 * args = list of arguments for a particular style
 
 .. parsed-literal::
 
     *pedone* args = cutoff
       cutoff = global cutoff for Pedone interactions (distance units)
-    *pedone/coul/long* args = cutoff (cutoff2)
-      cutoff = global cutoff for Pedone (and Coulombic if only one arg) (distance units)
-      cutoff2 = global cutoff for Coulombic (optional) (distance units)
 
 Examples
 """"""""
 
 .. code-block:: LAMMPS
 
-   pair_style morse 2.5
-   pair_style morse/smooth/linear 2.5
-   pair_coeff * * 100.0 2.0 1.5
-   pair_coeff 1 1 100.0 2.0 1.5 3.0
+pair_style hybrid/overlay pedone 15.0 coul/long 15.0
+kspace_style pppm 1.0e-5
+
+pair_coeff * * coul/long
+pair_coeff 1 2 pedone 0.030211 2.241334 2.923245 5.0
+pair_coeff 2 2 pedone 0.042395 1.379316 3.618701 22.0
+                
 
 Description
 """""""""""
 
-Pair style *pedone* computes the non-Coulomb interactions of the Pedone
-(or PMMCS) potential :ref:`Pedone <Pedone>` which combines Coulomb
-interactions, a Morse potential, and a repulsive :math:`r^{-12}`
-Lennard-Jones term (see below).  The plain *pedone* pair style is meant
+Pair style *pedone* computes the **non-Coulomb** interactions of the Pedone
+(or PMMCS) potential :ref:`(Pedone) <Pedone>` which combines Coulomb
+interactions, Morse potential, and repulsive :math:`r^{-12}`
+Lennard-Jones terms (see below).  The *pedone* pair style is meant
 to be used in addition to a :doc:`Coulomb pair style <pair_coul>` via
-pair style :doc:`hybrid/overlay <pair_hybrid>` and thus allows to be
-combined with different Coulomb variants available in LAMMPS.
+pair style :doc:`hybrid/overlay <pair_hybrid>` (see example above).
+Using *coul/long* or *could/dsf* (for solids) is recommended.
 
-Pair style *pedone/coul/long* includes the Coulomb part with a damping
-function applied so it can be used in conjunction with the
-:doc:`kspace_style <kspace_style>` command and its *ewald* or *pppm*
-option.  The Coulombic cutoff specified for this style means that
-pairwise interactions within this distance are computed directly;
-interactions outside that distance are computed in reciprocal space.
-This combination is the preferred way to compute the Pedone potential
-and should be simpler to use and faster than adding :doc:`pair style
-coul/long <pair_coul>` to pair style *pedone* via :doc:`pair style
-hybrid/overlay <pair_hybrid>`.
+The full Pedone potential function from :ref:`(Pedone) <Pedone>` for each
+pair of atom is:
 
 .. math::
 
@@ -69,14 +55,14 @@ hybrid/overlay <pair_hybrid>`.
        + D_0 \left[ e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} \right]
        + \frac{B_0}{r^{12}} \qquad r < r_c
 
-:math:`r_c` is the cutoff and :math:`C` is a conversion factor so that
-the entire Coulomb term is in energy units.
+:math:`r_c` is the cutoff and :math:`C` is a conversion factor that is
+specific to the choice of :doc:`units <units>` so that the entire
+Coulomb term is in energy units with :math:`q_i` and :math:`q_j` as the
+assigned charges in multiples of the elementary charge.
 
-The following coefficients must be defined for each pair of atoms
-types via the :doc:`pair_coeff <pair_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:
+The following coefficients must be defined for the selected pairs of
+atom types via the :doc:`pair_coeff <pair_coeff>` command as in the
+example above:
 
 * :math:`D_0` (energy units)
 * :math:`\alpha` (1/distance units)
@@ -96,39 +82,38 @@ cutoff is used.
 Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-None of these pair styles support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.
+This pair style does not support mixing.
 
-All of these pair styles support the :doc:`pair_modify <pair_modify>`
-shift option for the energy of the pair interaction.
+This pair style support the :doc:`pair_modify <pair_modify>` shift
+option for the energy of the pair interaction.
 
-The :doc:`pair_modify <pair_modify>` table options are only relevant for
-pair style *pedone*
-
-None of these pair styles support the :doc:`pair_modify <pair_modify>`
+This pair style does not support the :doc:`pair_modify <pair_modify>`
 tail option for adding long-range tail corrections to energy and
 pressure.
 
-All of these pair styles write their information to :doc:`binary restart files <restart>`, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
+This pair style writes its information to :doc:`binary restart files <restart>`,
+so pair_style and pair_coeff commands does not need to be specified 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
-*inner*, *middle*, *outer* keywords.
+This pair style can only be used via the *pair* keyword of the
+:doc:`run_style respa <run_style>` command.  It does not support the
+*inner*, *middle*, or *outer* keywords.
 
 ----------
 
 Restrictions
 """"""""""""
 
-The *morse/smooth/linear* pair style is only enabled if LAMMPS was
-built with the EXTRA-PAIR package.
-See the :doc:`Build package <Build_package>` page for more info.
+The *pedone* pair style is only enabled if LAMMPS was built with the
+EXTRA-PAIR package.  See the :doc:`Build package <Build_package>` page
+for more info.
 
 Related commands
 """"""""""""""""
 
-:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style */soft <pair_fep_soft>`
+:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style <pair_style>`,
+:doc:`pair style coul/long and coul/dsf <pair_coul>`,
+:doc:`pair style morse <pair_morse>`
 
 Default
 """""""

From 01917cd117a1f5d5fdac2545642254a0be10278e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Apr 2024 22:06:12 -0400
Subject: [PATCH 101/149] add example for Ca-O with Pedone

---
 doc/src/pair_pedone.rst                       |   8 ++
 doc/src/pair_style.rst                        |   2 +-
 examples/PACKAGES/pedone/in.pedone.melt       |  38 +++++
 examples/PACKAGES/pedone/in.pedone.relax      |  38 +++++
 .../pedone/log.9Apr24.pedone.melt.g++.1       | 122 ++++++++++++++++
 .../pedone/log.9Apr24.pedone.melt.g++.4       | 122 ++++++++++++++++
 .../pedone/log.9Apr24.pedone.relax.g++.1      | 134 ++++++++++++++++++
 .../pedone/log.9Apr24.pedone.relax.g++.4      | 134 ++++++++++++++++++
 src/.gitignore                                |   2 +
 9 files changed, 599 insertions(+), 1 deletion(-)
 create mode 100644 examples/PACKAGES/pedone/in.pedone.melt
 create mode 100644 examples/PACKAGES/pedone/in.pedone.relax
 create mode 100644 examples/PACKAGES/pedone/log.9Apr24.pedone.melt.g++.1
 create mode 100644 examples/PACKAGES/pedone/log.9Apr24.pedone.melt.g++.4
 create mode 100644 examples/PACKAGES/pedone/log.9Apr24.pedone.relax.g++.1
 create mode 100644 examples/PACKAGES/pedone/log.9Apr24.pedone.relax.g++.4

diff --git a/doc/src/pair_pedone.rst b/doc/src/pair_pedone.rst
index 52a45c32b1..e8ad053dd5 100644
--- a/doc/src/pair_pedone.rst
+++ b/doc/src/pair_pedone.rst
@@ -33,6 +33,14 @@ kspace_style pppm 1.0e-5
 pair_coeff * * coul/long
 pair_coeff 1 2 pedone 0.030211 2.241334 2.923245 5.0
 pair_coeff 2 2 pedone 0.042395 1.379316 3.618701 22.0
+
+Used in input scripts:
+
+   .. parsed-literal::
+
+      examples/PACKAGES/pedone/in.pedone.relax
+      examples/PACKAGES/pedone/in.pedone.melt
+
                 
 
 Description
diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst
index 0b8e6d2abb..74dfce6b01 100644
--- a/doc/src/pair_style.rst
+++ b/doc/src/pair_style.rst
@@ -322,7 +322,7 @@ accelerated styles exist.
 * :doc:`oxrna2/xstk <pair_oxrna2>` -
 * :doc:`pace <pair_pace>` - Atomic Cluster Expansion (ACE) machine-learning potential
 * :doc:`pace/extrapolation <pair_pace>` - Atomic Cluster Expansion (ACE) machine-learning potential with extrapolation grades
-* :doc:`pedone <pair_pedone>` - Pedone (PMMCS) potential
+* :doc:`pedone <pair_pedone>` - Pedone (PMMCS) potential (non-Coulomb part)
 * :doc:`pod <pair_pod>` - Proper orthogonal decomposition (POD) machine-learning potential
 * :doc:`peri/eps <pair_peri>` - Peridynamic EPS potential
 * :doc:`peri/lps <pair_peri>` - Peridynamic LPS potential
diff --git a/examples/PACKAGES/pedone/in.pedone.melt b/examples/PACKAGES/pedone/in.pedone.melt
new file mode 100644
index 0000000000..a2b1c3a71e
--- /dev/null
+++ b/examples/PACKAGES/pedone/in.pedone.melt
@@ -0,0 +1,38 @@
+# Ca-O melt with Pedone potential
+
+units metal
+atom_style charge
+
+lattice fcc 4.8105  # experimental lattice parameter for fcc-lattice Ca cations
+
+region box block 0 4 0 4 0 4
+create_box 2 box
+create_atoms 1 box
+
+lattice fcc 4.8105 origin 0.5 0.5 0.5 # O anion lattice shifted by half a unit cell
+create_atoms 2 box
+
+mass 1 40.078
+mass 2 15.999
+
+set type 1 charge 1.2
+set type 2 charge -1.2
+
+timestep 0.002
+neigh_modify delay 5 every 1 check yes
+
+pair_style hybrid/overlay pedone 15.0 coul/long 15.0
+kspace_style pppm 1.0e-6
+
+pair_coeff * * coul/long
+pair_coeff 1 2 pedone 0.030211 2.241334 2.923245 5.0
+pair_coeff 2 2 pedone 0.042395 1.379316 3.618701 22.0
+
+velocity all create 6000.0 98347
+
+fix 1 all nvt temp 3000.0 3000.0 0.1
+
+# dump 1 all atom 500 Ca-O-melt.lammpstrj
+
+thermo 100
+run 1000
diff --git a/examples/PACKAGES/pedone/in.pedone.relax b/examples/PACKAGES/pedone/in.pedone.relax
new file mode 100644
index 0000000000..38ccd651e7
--- /dev/null
+++ b/examples/PACKAGES/pedone/in.pedone.relax
@@ -0,0 +1,38 @@
+# Ca-O crystal with Pedone potential
+
+units metal
+atom_style charge
+
+lattice fcc 4.8105  # experimental lattice parameter for fcc-lattice Ca cations
+
+region box block 0 4 0 4 0 4
+create_box 2 box
+create_atoms 1 box
+
+lattice fcc 4.8105 origin 0.5 0.5 0.5 # O anion lattice shifted by half a unit cell
+create_atoms 2 box
+
+mass 1 40.078
+mass 2 15.999
+
+displace_atoms all random 0.01 0.01 0.01 9084544
+set type 1 charge 1.2
+set type 2 charge -1.2
+
+timestep 0.002
+neigh_modify delay 5 every 1 check yes
+
+pair_style hybrid/overlay pedone 15.0 coul/long 15.0
+kspace_style pppm 1.0e-6
+
+pair_coeff * * coul/long
+pair_coeff 1 2 pedone 0.030211 2.241334 2.923245 5.0
+pair_coeff 2 2 pedone 0.042395 1.379316 3.618701 22.0
+
+variable len equal lx*0.25
+thermo_style custom step v_len lx pe press
+thermo 100
+fix 1 all box/relax iso 0.0
+minimize 0.0 0.0 1000 10000
+
+print "Expected lattice parameter: 4.7748,  computed: $(v_len:%6.4f)"
diff --git a/examples/PACKAGES/pedone/log.9Apr24.pedone.melt.g++.1 b/examples/PACKAGES/pedone/log.9Apr24.pedone.melt.g++.1
new file mode 100644
index 0000000000..dc33289391
--- /dev/null
+++ b/examples/PACKAGES/pedone/log.9Apr24.pedone.melt.g++.1
@@ -0,0 +1,122 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-373-g7ac84e18dd)
+  using 1 OpenMP thread(s) per MPI task
+# Ca-O melt with Pedone potential
+
+units metal
+atom_style charge
+
+lattice fcc 4.8105  # experimental lattice parameter for fcc-lattice Ca cations
+Lattice spacing in x,y,z = 4.8105 4.8105 4.8105
+
+region box block 0 4 0 4 0 4
+create_box 2 box
+Created orthogonal box = (0 0 0) to (19.242 19.242 19.242)
+  1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 256 atoms
+  using lattice units in orthogonal box = (0 0 0) to (19.242 19.242 19.242)
+  create_atoms CPU = 0.000 seconds
+
+lattice fcc 4.8105 origin 0.5 0.5 0.5 # O anion lattice shifted by half a unit cell
+Lattice spacing in x,y,z = 4.8105 4.8105 4.8105
+create_atoms 2 box
+Created 256 atoms
+  using lattice units in orthogonal box = (0 0 0) to (19.242 19.242 19.242)
+  create_atoms CPU = 0.000 seconds
+
+mass 1 40.078
+mass 2 15.999
+
+set type 1 charge 1.2
+Setting atom values ...
+  256 settings made for charge
+set type 2 charge -1.2
+Setting atom values ...
+  256 settings made for charge
+
+timestep 0.002
+neigh_modify delay 5 every 1 check yes
+
+pair_style hybrid/overlay pedone 15.0 coul/long 15.0
+kspace_style pppm 1.0e-6
+
+pair_coeff * * coul/long
+pair_coeff 1 2 pedone 0.030211 2.241334 2.923245 5.0
+pair_coeff 2 2 pedone 0.042395 1.379316 3.618701 22.0
+
+velocity all create 6000.0 98347
+
+fix 1 all nvt temp 3000.0 3000.0 0.1
+
+# dump 1 all atom 500 Ca-O-melt.lammpstrj
+
+thermo 100
+run 1000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
+  G vector (1/distance) = 0.23676226
+  grid = 24 24 24
+  stencil order = 5
+  estimated absolute RMS force accuracy = 1.3089053e-05
+  estimated relative force accuracy = 9.089844e-07
+  using double precision FFTW3
+  3d grid and FFT values/proc = 29791 13824
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 5 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 17
+  ghost atom cutoff = 17
+  binsize = 8.5, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair pedone, perpetual, skip from (2)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 9.239 | 9.239 | 9.239 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   6000          -3771.5568      0             -3375.2452      34213.185    
+       100   2894.1756     -3562.491       0             -3371.3251      114640.32    
+       200   2980.3531     -3570.2657      0             -3373.4076      123673.56    
+       300   2783.0437     -3574.5809      0             -3390.7554      119791.27    
+       400   3021.6581     -3568.2149      0             -3368.6285      116032.29    
+       500   3112.0438     -3580.0178      0             -3374.4613      114798.18    
+       600   2973.4609     -3577.0582      0             -3380.6553      111843.46    
+       700   3180.1687     -3568.4542      0             -3358.3979      121008.83    
+       800   2923.7803     -3573.3023      0             -3380.181       111459.55    
+       900   2940.3133     -3572.1322      0             -3377.9188      118177.36    
+      1000   3070.2584     -3575.5655      0             -3372.769       114175.52    
+Loop time of 13.683 on 1 procs for 1000 steps with 512 atoms
+
+Performance: 12.629 ns/day, 1.900 hours/ns, 73.084 timesteps/s, 37.419 katom-step/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 11.545     | 11.545     | 11.545     |   0.0 | 84.37
+Kspace  | 1.4121     | 1.4121     | 1.4121     |   0.0 | 10.32
+Neigh   | 0.65265    | 0.65265    | 0.65265    |   0.0 |  4.77
+Comm    | 0.056036   | 0.056036   | 0.056036   |   0.0 |  0.41
+Output  | 0.00022945 | 0.00022945 | 0.00022945 |   0.0 |  0.00
+Modify  | 0.0090252  | 0.0090252  | 0.0090252  |   0.0 |  0.07
+Other   |            | 0.00801    |            |       |  0.06
+
+Nlocal:            512 ave         512 max         512 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:          10901 ave       10901 max       10901 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         374419 ave      374419 max      374419 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 374419
+Ave neighs/atom = 731.28711
+Neighbor list builds = 71
+Dangerous builds = 0
+Total wall time: 0:00:13
diff --git a/examples/PACKAGES/pedone/log.9Apr24.pedone.melt.g++.4 b/examples/PACKAGES/pedone/log.9Apr24.pedone.melt.g++.4
new file mode 100644
index 0000000000..693b8b3050
--- /dev/null
+++ b/examples/PACKAGES/pedone/log.9Apr24.pedone.melt.g++.4
@@ -0,0 +1,122 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-373-g7ac84e18dd)
+  using 1 OpenMP thread(s) per MPI task
+# Ca-O melt with Pedone potential
+
+units metal
+atom_style charge
+
+lattice fcc 4.8105  # experimental lattice parameter for fcc-lattice Ca cations
+Lattice spacing in x,y,z = 4.8105 4.8105 4.8105
+
+region box block 0 4 0 4 0 4
+create_box 2 box
+Created orthogonal box = (0 0 0) to (19.242 19.242 19.242)
+  1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 256 atoms
+  using lattice units in orthogonal box = (0 0 0) to (19.242 19.242 19.242)
+  create_atoms CPU = 0.000 seconds
+
+lattice fcc 4.8105 origin 0.5 0.5 0.5 # O anion lattice shifted by half a unit cell
+Lattice spacing in x,y,z = 4.8105 4.8105 4.8105
+create_atoms 2 box
+Created 256 atoms
+  using lattice units in orthogonal box = (0 0 0) to (19.242 19.242 19.242)
+  create_atoms CPU = 0.000 seconds
+
+mass 1 40.078
+mass 2 15.999
+
+set type 1 charge 1.2
+Setting atom values ...
+  256 settings made for charge
+set type 2 charge -1.2
+Setting atom values ...
+  256 settings made for charge
+
+timestep 0.002
+neigh_modify delay 5 every 1 check yes
+
+pair_style hybrid/overlay pedone 15.0 coul/long 15.0
+kspace_style pppm 1.0e-6
+
+pair_coeff * * coul/long
+pair_coeff 1 2 pedone 0.030211 2.241334 2.923245 5.0
+pair_coeff 2 2 pedone 0.042395 1.379316 3.618701 22.0
+
+velocity all create 6000.0 98347
+
+fix 1 all nvt temp 3000.0 3000.0 0.1
+
+# dump 1 all atom 500 Ca-O-melt.lammpstrj
+
+thermo 100
+run 1000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
+  G vector (1/distance) = 0.23676226
+  grid = 24 24 24
+  stencil order = 5
+  estimated absolute RMS force accuracy = 1.3089053e-05
+  estimated relative force accuracy = 9.089844e-07
+  using double precision FFTW3
+  3d grid and FFT values/proc = 11191 3456
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 5 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 17
+  ghost atom cutoff = 17
+  binsize = 8.5, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair pedone, perpetual, skip from (2)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.315 | 5.315 | 5.315 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   6000          -3771.5568      0             -3375.2452      34213.185    
+       100   3050.0106     -3571.4712      0             -3370.0121      118480.04    
+       200   3100.0073     -3571.2534      0             -3366.492       120618.37    
+       300   2959.7127     -3580.0883      0             -3384.5935      109184.72    
+       400   2922.7083     -3563.9803      0             -3370.9298      120165.71    
+       500   3145.0439     -3571.3828      0             -3363.6465      115057.51    
+       600   2741.7439     -3563.5077      0             -3382.4102      115504.31    
+       700   2906.3636     -3567.3604      0             -3375.3895      119518.5     
+       800   2995.3864     -3567.3838      0             -3369.5327      117975.22    
+       900   2965.24       -3565.7983      0             -3369.9385      123362.35    
+      1000   2916.6485     -3578.7471      0             -3386.0968      115624.78    
+Loop time of 4.50395 on 4 procs for 1000 steps with 512 atoms
+
+Performance: 38.366 ns/day, 0.626 hours/ns, 222.028 timesteps/s, 113.678 katom-step/s
+99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.2703     | 3.2983     | 3.3259     |   1.3 | 73.23
+Kspace  | 0.79815    | 0.82633    | 0.85342    |   2.6 | 18.35
+Neigh   | 0.18328    | 0.18398    | 0.18472    |   0.1 |  4.08
+Comm    | 0.17423    | 0.17508    | 0.17592    |   0.2 |  3.89
+Output  | 0.00019336 | 0.0002167  | 0.00028554 |   0.0 |  0.00
+Modify  | 0.0089842  | 0.0091093  | 0.0092205  |   0.1 |  0.20
+Other   |            | 0.01096    |            |       |  0.24
+
+Nlocal:            128 ave         143 max         118 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Nghost:        7622.75 ave        7651 max        7598 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+Neighs:        93581.8 ave      106456 max       84898 min
+Histogram: 1 1 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 374327
+Ave neighs/atom = 731.10742
+Neighbor list builds = 71
+Dangerous builds = 0
+Total wall time: 0:00:04
diff --git a/examples/PACKAGES/pedone/log.9Apr24.pedone.relax.g++.1 b/examples/PACKAGES/pedone/log.9Apr24.pedone.relax.g++.1
new file mode 100644
index 0000000000..bf58a8da9b
--- /dev/null
+++ b/examples/PACKAGES/pedone/log.9Apr24.pedone.relax.g++.1
@@ -0,0 +1,134 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-373-g7ac84e18dd)
+  using 1 OpenMP thread(s) per MPI task
+# Ca-O crystal with Pedone potential
+
+units metal
+atom_style charge
+
+lattice fcc 4.8105  # experimental lattice parameter for fcc-lattice Ca cations
+Lattice spacing in x,y,z = 4.8105 4.8105 4.8105
+
+region box block 0 4 0 4 0 4
+create_box 2 box
+Created orthogonal box = (0 0 0) to (19.242 19.242 19.242)
+  1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 256 atoms
+  using lattice units in orthogonal box = (0 0 0) to (19.242 19.242 19.242)
+  create_atoms CPU = 0.000 seconds
+
+lattice fcc 4.8105 origin 0.5 0.5 0.5 # O anion lattice shifted by half a unit cell
+Lattice spacing in x,y,z = 4.8105 4.8105 4.8105
+create_atoms 2 box
+Created 256 atoms
+  using lattice units in orthogonal box = (0 0 0) to (19.242 19.242 19.242)
+  create_atoms CPU = 0.000 seconds
+
+mass 1 40.078
+mass 2 15.999
+
+displace_atoms all random 0.01 0.01 0.01 9084544
+Displacing atoms ...
+set type 1 charge 1.2
+Setting atom values ...
+  256 settings made for charge
+set type 2 charge -1.2
+Setting atom values ...
+  256 settings made for charge
+
+timestep 0.002
+neigh_modify delay 5 every 1 check yes
+
+pair_style hybrid/overlay pedone 15.0 coul/long 15.0
+kspace_style pppm 1.0e-6
+
+pair_coeff * * coul/long
+pair_coeff 1 2 pedone 0.030211 2.241334 2.923245 5.0
+pair_coeff 2 2 pedone 0.042395 1.379316 3.618701 22.0
+
+variable len equal lx*0.25
+thermo_style custom step v_len lx pe press
+thermo 100
+fix 1 all box/relax iso 0.0
+minimize 0.0 0.0 1000 10000
+Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
+  G vector (1/distance) = 0.23676226
+  grid = 24 24 24
+  stencil order = 5
+  estimated absolute RMS force accuracy = 1.3089053e-05
+  estimated relative force accuracy = 9.089844e-07
+  using double precision FFTW3
+  3d grid and FFT values/proc = 29791 13824
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 17
+  ghost atom cutoff = 17
+  binsize = 8.5, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair pedone, perpetual, skip from (2)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies
+ (src/min.cpp:219)
+Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
+   Step         v_len            Lx           PotEng         Press     
+         0   4.8105         19.242        -3765.9116     -21299.914    
+       100   4.7797128      19.118851     -3767.814      -164.13101    
+       200   4.7787507      19.115003     -3769.1366     -373.58797    
+       300   4.7768265      19.107306     -3770.5634      48.944709    
+       400   4.7768265      19.107306     -3770.9879     -258.56116    
+       500   4.7758644      19.103458     -3771.3898      173.91894    
+       600   4.7758644      19.103458     -3771.7586     -91.813678    
+       700   4.7758644      19.103458     -3771.9842     -252.52883    
+       800   4.7749023      19.099609     -3772.3526      216.83318    
+       857   4.7747927      19.099171     -3772.8223      32.586251    
+Loop time of 18.0592 on 1 procs for 857 steps with 512 atoms
+
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = linesearch alpha is zero
+  Energy initial, next-to-last, final = 
+     -3765.91161156884  -3772.82226663623  -3772.82226663623
+  Force two-norm initial, final = 284.3967 0.46963871
+  Force max component initial, final = 284.14458 0.42827677
+  Final line search alpha, max atom move = 2.8580337e-08 1.2240294e-08
+  Iterations, force evaluations = 857 894
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 13.907     | 13.907     | 13.907     |   0.0 | 77.01
+Kspace  | 1.3809     | 1.3809     | 1.3809     |   0.0 |  7.65
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.045871   | 0.045871   | 0.045871   |   0.0 |  0.25
+Output  | 0.0002809  | 0.0002809  | 0.0002809  |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.726      |            |       | 15.09
+
+Nlocal:            512 ave         512 max         512 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:          11655 ave       11655 max       11655 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         372155 ave      372155 max      372155 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 372155
+Ave neighs/atom = 726.86523
+Neighbor list builds = 0
+Dangerous builds = 0
+
+print "Expected lattice parameter: 4.7748,  computed: $(v_len:%6.4f)"
+Expected lattice parameter: 4.7748,  computed: 4.7748
+Total wall time: 0:00:18
diff --git a/examples/PACKAGES/pedone/log.9Apr24.pedone.relax.g++.4 b/examples/PACKAGES/pedone/log.9Apr24.pedone.relax.g++.4
new file mode 100644
index 0000000000..95a84f81e0
--- /dev/null
+++ b/examples/PACKAGES/pedone/log.9Apr24.pedone.relax.g++.4
@@ -0,0 +1,134 @@
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-373-g7ac84e18dd)
+  using 1 OpenMP thread(s) per MPI task
+# Ca-O crystal with Pedone potential
+
+units metal
+atom_style charge
+
+lattice fcc 4.8105  # experimental lattice parameter for fcc-lattice Ca cations
+Lattice spacing in x,y,z = 4.8105 4.8105 4.8105
+
+region box block 0 4 0 4 0 4
+create_box 2 box
+Created orthogonal box = (0 0 0) to (19.242 19.242 19.242)
+  1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 256 atoms
+  using lattice units in orthogonal box = (0 0 0) to (19.242 19.242 19.242)
+  create_atoms CPU = 0.000 seconds
+
+lattice fcc 4.8105 origin 0.5 0.5 0.5 # O anion lattice shifted by half a unit cell
+Lattice spacing in x,y,z = 4.8105 4.8105 4.8105
+create_atoms 2 box
+Created 256 atoms
+  using lattice units in orthogonal box = (0 0 0) to (19.242 19.242 19.242)
+  create_atoms CPU = 0.000 seconds
+
+mass 1 40.078
+mass 2 15.999
+
+displace_atoms all random 0.01 0.01 0.01 9084544
+Displacing atoms ...
+set type 1 charge 1.2
+Setting atom values ...
+  256 settings made for charge
+set type 2 charge -1.2
+Setting atom values ...
+  256 settings made for charge
+
+timestep 0.002
+neigh_modify delay 5 every 1 check yes
+
+pair_style hybrid/overlay pedone 15.0 coul/long 15.0
+kspace_style pppm 1.0e-6
+
+pair_coeff * * coul/long
+pair_coeff 1 2 pedone 0.030211 2.241334 2.923245 5.0
+pair_coeff 2 2 pedone 0.042395 1.379316 3.618701 22.0
+
+variable len equal lx*0.25
+thermo_style custom step v_len lx pe press
+thermo 100
+fix 1 all box/relax iso 0.0
+minimize 0.0 0.0 1000 10000
+Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
+  G vector (1/distance) = 0.23676226
+  grid = 24 24 24
+  stencil order = 5
+  estimated absolute RMS force accuracy = 1.3089053e-05
+  estimated relative force accuracy = 9.089844e-07
+  using double precision FFTW3
+  3d grid and FFT values/proc = 11191 3456
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 17
+  ghost atom cutoff = 17
+  binsize = 8.5, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair pedone, perpetual, skip from (2)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies
+ (src/min.cpp:219)
+Per MPI rank memory allocation (min/avg/max) = 6.44 | 6.44 | 6.44 Mbytes
+   Step         v_len            Lx           PotEng         Press     
+         0   4.8105         19.242        -3765.9116     -21299.914    
+       100   4.7797128      19.118851     -3767.814      -164.13101    
+       200   4.7787507      19.115003     -3769.1367     -373.59489    
+       300   4.7768265      19.107306     -3770.5868      32.046893    
+       400   4.7768265      19.107306     -3771.0322     -290.69703    
+       500   4.7758644      19.103458     -3771.4223      150.34606    
+       600   4.7758644      19.103458     -3771.7941     -117.26938    
+       700   4.7758644      19.103458     -3772.0193     -277.34372    
+       800   4.7749023      19.099609     -3772.42        171.95177    
+       860   4.7748339      19.099336     -3772.8237      1.0976356    
+Loop time of 5.65601 on 4 procs for 860 steps with 512 atoms
+
+99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = linesearch alpha is zero
+  Energy initial, next-to-last, final = 
+     -3765.91161156888  -3772.82365446552  -3772.82365446552
+  Force two-norm initial, final = 284.3967 0.067746634
+  Force max component initial, final = 284.14458 0.014426328
+  Final line search alpha, max atom move = 1.9073486e-06 2.7516038e-08
+  Iterations, force evaluations = 860 922
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.7408     | 3.8442     | 4.0543     |   6.5 | 67.97
+Kspace  | 0.60187    | 0.81211    | 0.91543    |  14.1 | 14.36
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.14969    | 0.15017    | 0.15071    |   0.1 |  2.66
+Output  | 0.00019203 | 0.00020711 | 0.0002511  |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.8494     |            |       | 15.02
+
+Nlocal:            128 ave         135 max         123 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Nghost:           8175 ave        8180 max        8168 min
+Histogram: 1 0 0 0 0 1 0 1 0 1
+Neighs:        93038.8 ave       98164 max       89373 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+
+Total # of neighbors = 372155
+Ave neighs/atom = 726.86523
+Neighbor list builds = 0
+Dangerous builds = 0
+
+print "Expected lattice parameter: 4.7748,  computed: $(v_len:%6.4f)"
+Expected lattice parameter: 4.7748,  computed: 4.7748
+Total wall time: 0:00:05
diff --git a/src/.gitignore b/src/.gitignore
index 88bb80fdc5..02f2a6a6ea 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -1357,6 +1357,8 @@
 /pair_oxrna2_*.cpp
 /pair_oxrna2_*.h
 /mf_oxdna.h
+/pair_pedone.cpp
+/pair_pedone.h
 /pair_peri.cpp
 /pair_peri.h
 /pair_peri_eps.cpp

From b4fa1b07e902725c45776a696715d16600a3efe5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Apr 2024 22:21:34 -0400
Subject: [PATCH 102/149] add version tag

---
 doc/src/pair_pedone.rst | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/doc/src/pair_pedone.rst b/doc/src/pair_pedone.rst
index e8ad053dd5..5ef7320fa0 100644
--- a/doc/src/pair_pedone.rst
+++ b/doc/src/pair_pedone.rst
@@ -41,11 +41,13 @@ Used in input scripts:
       examples/PACKAGES/pedone/in.pedone.relax
       examples/PACKAGES/pedone/in.pedone.melt
 
-                
+
 
 Description
 """""""""""
 
+.. versionadded:: TBD
+
 Pair style *pedone* computes the **non-Coulomb** interactions of the Pedone
 (or PMMCS) potential :ref:`(Pedone) <Pedone>` which combines Coulomb
 interactions, Morse potential, and repulsive :math:`r^{-12}`

From e979e8dc01730b949802859af2f4dbfcff83b251 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Apr 2024 22:36:49 -0400
Subject: [PATCH 103/149] spelling add false positives

---
 doc/utils/sphinx-config/false_positives.txt | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 04ea69575a..88ac0e3140 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -2040,6 +2040,7 @@ Makefiles
 makelist
 makepkg
 Makse
+Malavasi
 malloc
 Malolepsza
 Manby
@@ -2149,6 +2150,7 @@ membered
 memcheck
 Mendelev
 Menon
+Menziani
 mer
 Meremianin
 Mersenne
@@ -2772,6 +2774,8 @@ Peachey
 peachpuff
 Pearlman
 Pedersen
+pedone
+Pedone
 peID
 PEigenDense
 Peng

From 9f88867b373f9c4aad4c16c13c0ef30d429daeeb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 10 Apr 2024 03:08:08 -0400
Subject: [PATCH 104/149] update parsing of file and atomfile variable files

this allows to handle comments and empty lines everywhere for atomfile
and file variables and in a consistent manner since it used utils functions.
also error messages are improved and more specific.
---
 src/variable.cpp                     | 57 +++++++++++++---------------
 unittest/commands/test_variables.cpp |  4 +-
 2 files changed, 29 insertions(+), 32 deletions(-)

diff --git a/src/variable.cpp b/src/variable.cpp
index c99e4a4761..89d15d38f5 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -369,7 +369,8 @@ void Variable::set(int narg, char **arg)
     data[nvar][0] = new char[MAXLINE];
     reader[nvar] = new VarReader(lmp,arg[0],arg[2],SCALARFILE);
     int flag = reader[nvar]->read_scalar(data[nvar][0]);
-    if (flag) error->all(FLERR,"File variable could not read value");
+    if (flag)
+      error->all(FLERR,"File variable {} could not read value from {}", arg[0], arg[2]);
 
   // ATOMFILE for numbers
   // which = 1st value
@@ -387,7 +388,8 @@ void Variable::set(int narg, char **arg)
     data[nvar][0] = nullptr;
     reader[nvar] = new VarReader(lmp,arg[0],arg[2],ATOMFILE);
     int flag = reader[nvar]->read_peratom();
-    if (flag) error->all(FLERR,"Atomfile variable could not read values");
+    if (flag)
+      error->all(FLERR,"Atomfile variable {} could not read values from {}", arg[0], arg[2]);
 
   // FORMAT
   // num = 3, which = 1st value
@@ -5405,7 +5407,8 @@ VarReader::VarReader(LAMMPS *lmp, char *name, char *file, int flag) :
   if (me == 0) {
     fp = fopen(file,"r");
     if (fp == nullptr)
-      error->one(FLERR,"Cannot open file variable file {}: {}", file, utils::getsyserror());
+      error->one(FLERR,"Cannot open {} variable {} file {}: {}", (style == Variable::ATOMFILE)
+                 ? "atomfile" : "file", name, file, utils::getsyserror());
   }
 
   // if atomfile-style variable, must store per-atom values read from file
@@ -5463,14 +5466,12 @@ int VarReader::read_scalar(char *str)
     while (true) {
       ptr = fgets(str,MAXLINE,fp);
       if (!ptr) { n=0; break; }             // end of file
-      ptr[strcspn(ptr,"#")] = '\0';         // strip comment
-      ptr += strspn(ptr," \t\n\r\f");       // strip leading whitespace
-      ptr[strcspn(ptr," \t\n\r\f")] = '\0'; // strip trailing whitespace
-      n = strlen(ptr) + 1;
+      auto line = utils::trim(utils::trim_comment(str));
+      n = line.size() + 1;
       if (n == 1) continue;                 // skip if blank line
+      memcpy(str, line.c_str(), n);
       break;
     }
-    if (n > 0) memmove(str,ptr,n);                       // move trimmed string back
   }
   MPI_Bcast(&n,1,MPI_INT,0,world);
   if (n == 0) return 1;
@@ -5486,9 +5487,9 @@ int VarReader::read_scalar(char *str)
 
 int VarReader::read_peratom()
 {
-  int i,m,n,nchunk,eof;
+  int i,m,nchunk,eof;
   tagint tag;
-  char *ptr,*next;
+  char *ptr;
   double value;
 
   // set all per-atom values to 0.0
@@ -5502,24 +5503,22 @@ int VarReader::read_peratom()
   // read one string from file, convert to Nlines
 
   char str[MAXLINE];
+  bigint nlines = 0;
   if (me == 0) {
     while (true) {
       ptr = fgets(str,MAXLINE,fp);
-      if (!ptr) { n=0; break; }             // end of file
-      ptr[strcspn(ptr,"#")] = '\0';         // strip comment
-      ptr += strspn(ptr," \t\n\r\f");       // strip leading whitespace
-      ptr[strcspn(ptr," \t\n\r\f")] = '\0'; // strip trailing whitespace
-      n = strlen(ptr) + 1;
-      if (n == 1) continue;                 // skip if blank line
+      if (!ptr) { nlines = 0; break; }             // end of file
+      Tokenizer words(utils::trim(utils::trim_comment(str)));
+      if (words.count() == 0) continue;      // skip if blank or comment line
+      if (words.count() != 1)
+        error->one(FLERR, "Expected 1 token but found {} when parsing {}", words.count(), str);
+      nlines = utils::bnumeric(FLERR,words.next(),true,lmp);
       break;
     }
-    memmove(str,ptr,n);                     // move trimmed string back
   }
+  MPI_Bcast(&nlines,1,MPI_LMP_BIGINT,0,world);
+  if (nlines == 0) return 1;
 
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  if (n == 0) return 1;
-  MPI_Bcast(str,n,MPI_CHAR,0,world);
-  bigint nlines = utils::bnumeric(FLERR,str,false,lmp);
   tagint map_tag_max = atom->map_tag_max;
 
   bigint nread = 0;
@@ -5528,24 +5527,22 @@ int VarReader::read_peratom()
     eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
     if (eof) return 1;
 
-    char *buf = buffer;
-    for (i = 0; i < nchunk; i++) {
-      next = strchr(buf,'\n');
-      *next = '\0';
+    for (const auto &line : utils::split_lines(buffer)) {
       try {
-        ValueTokenizer words(buf);
+        ValueTokenizer words(utils::trim_comment(utils::trim(line)));
+        if (words.count() == 0) continue; // skip comment or empty lines
+        if (words.count() != 2)
+          throw TokenizerException(fmt::format("expected 2 tokens but found {}", words.count()), "");
         tag = words.next_bigint();
         value = words.next_double();
+        ++nread;
       } catch (TokenizerException &e) {
-        error->all(FLERR,"Invalid atomfile line '{}': {}",buf,e.what());
+        error->all(FLERR,"Invalid atomfile line '{}': {}", line, e.what());
       }
       if ((tag <= 0) || (tag > map_tag_max))
         error->all(FLERR,"Invalid atom ID {} in variable file", tag);
       if ((m = atom->map(tag)) >= 0) vstore[m] = value;
-      buf = next + 1;
     }
-
-    nread += nchunk;
   }
 
   return 0;
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index c631b69528..6748867b4e 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -216,7 +216,7 @@ TEST_F(VariableTest, CreateDelete)
                  command("variable one internal 2"););
     TEST_FAILURE(".*ERROR: Cannot use atomfile-style variable unless an atom map exists.*",
                  command("variable eleven    atomfile  test_variable.atomfile"););
-    TEST_FAILURE(".*ERROR on proc 0: Cannot open file variable file test_variable.xxx.*",
+    TEST_FAILURE(".*ERROR on proc 0: Cannot open file variable nine1 file test_variable.xxx.*",
                  command("variable nine1  file      test_variable.xxx"););
     TEST_FAILURE(".*ERROR: World variable count doesn't match # of partitions.*",
                  command("variable ten10 world xxx xxx"););
@@ -293,7 +293,7 @@ TEST_F(VariableTest, AtomicSystem)
                  command("variable one atom x"););
     TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
                  command("variable id vector f_press"););
-    TEST_FAILURE(".*ERROR on proc 0: Cannot open file variable file test_variable.xxx.*",
+    TEST_FAILURE(".*ERROR on proc 0: Cannot open atomfile variable ten1 file test_variable.xxx.*",
                  command("variable ten1   atomfile  test_variable.xxx"););
     TEST_FAILURE(".*ERROR: Variable loop: has a circular dependency.*",
                  variable->compute_equal("v_loop"););

From 06d579eb51072c478738077917f3409fc5f833bc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 10 Apr 2024 06:29:10 -0400
Subject: [PATCH 105/149] improve atomfile variable docs

---
 doc/src/variable.rst | 48 ++++++++++++++++++++++++++++----------------
 1 file changed, 31 insertions(+), 17 deletions(-)

diff --git a/doc/src/variable.rst b/doc/src/variable.rst
index 483e95045c..6b143ab5ae 100644
--- a/doc/src/variable.rst
+++ b/doc/src/variable.rst
@@ -279,9 +279,9 @@ This means the variable can then be evaluated as many times as desired
 and will return those values.  There are two ways to cause the next
 set of per-atom values from the file to be read: use the
 :doc:`next <next>` command or the next() function in an atom-style
-variable, as discussed below.  Unlike most variable styles
-atomfile-style variables are **deleted** during a :doc:`clear <clear>`
-command.
+variable, as discussed below.  Unlike most variable styles, which
+remain defined, atomfile-style variables are **deleted** during a
+:doc:`clear <clear>` command.
 
 The rules for formatting the file are as follows.  Each time a set of
 per-atom values is read, a non-blank line is searched for in the file.
@@ -289,23 +289,37 @@ The file is read line by line but only up to 254 characters are used.
 The rest are ignored.  A comment character "#" can be used anywhere
 on a line and all text following and the "#" character are ignored;
 text starting with the comment character is stripped.  Blank lines
-are skipped.  The first "word" of a non-blank line, delimited by
-white-space, is read as the count N of per-atom lines to immediately
-follow.  N can be the total number of atoms in the system, or only a
-subset.  The next N lines have the following format
-
-.. parsed-literal::
-
-   ID value
-
-where ID is an atom ID and value is the per-atom numeric value that
-will be assigned to that atom.  IDs can be listed in any order.
+are skipped.  The first non-blank line is expected to contain a single
+integer number as the count *N* of per-atom lines to follow.  *N* can
+be the total number of atoms in the system or less, indicating that data
+for a subset is read.  The next N lines must consist of two numbers,
+the atom-ID of the atom for which a value is set followed by a floating
+point number with the value.  The atom-IDs may be listed in any order.
 
 .. note::
 
-   Every time a set of per-atom lines is read, the value for all
-   atoms is first set to 0.0.  Thus values for atoms whose ID does not
-   appear in the set, will remain 0.0.
+   Every time a set of per-atom lines is read, the value of the atomfile
+   variable for **all** atoms is first initialized to 0.0.  Thus values
+   for atoms whose ID do not appear in the set in the file will remain
+   at 0.0.
+
+Below is a small example for the atomfile variable file format:
+ 
+ .. parsed-literal::
+
+   # first set
+   4
+   # atom-ID value
+   3 1
+   4 -4
+   1 0.5
+   2 -0.5
+
+   # second set
+   2
+
+   2  1.0
+   4 -1.0
 
 ----------
 

From 7ca4bf05cf85e14a627b32407296bf72d99cf83a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 10 Apr 2024 09:52:58 -0400
Subject: [PATCH 106/149] change radthresh initialization

---
 src/create_atoms.cpp | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index a4cff9f4de..fd1d535792 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -157,9 +157,9 @@ void CreateAtoms::command(int narg, char **arg)
   maxtry = DEFAULT_MAXTRY;
   radscale = 1.0;
   mesh_style = BISECTION;
-  radthresh = domain->lattice->xlattice;    // NOTE to Axel - I think this should be 1.0 by default
-  mesh_density = 1.0;                       //   similar to how this setting is 1.0
-                                            // see rescaling of both below if units = lattice
+  radthresh = 1.0;
+  mesh_density = 1.0;
+
   nbasis = domain->lattice->nbasis;
   basistype = new int[nbasis];
   for (int i = 0; i < nbasis; i++) basistype[i] = ntype;
@@ -375,8 +375,8 @@ void CreateAtoms::command(int narg, char **arg)
     xone[2] *= domain->lattice->zlattice;
     } else if (style == RANDOM) {
       if (overlapflag) overlap *= domain->lattice->xlattice;
-    } else if (style == MESH) {         // NOTE to Axel - here is the rescaling of both params
-      if (mesh_style == BISECTION) {    //   by lattice spacings if units = lattice, similar to xone,overlap
+    } else if (style == MESH) {
+      if (mesh_style == BISECTION) {
         radthresh *= domain->lattice->xlattice;
       } else if (mesh_style == QUASIRANDOM) {
         mesh_density /= (domain->lattice->xlattice * domain->lattice->xlattice);

From e180527f087922635013a1f6f60a79fb2993ac02 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 10 Apr 2024 12:35:09 -0400
Subject: [PATCH 107/149] fix typo

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

diff --git a/doc/src/pair_pedone.rst b/doc/src/pair_pedone.rst
index 5ef7320fa0..32fcb17f00 100644
--- a/doc/src/pair_pedone.rst
+++ b/doc/src/pair_pedone.rst
@@ -57,7 +57,7 @@ pair style :doc:`hybrid/overlay <pair_hybrid>` (see example above).
 Using *coul/long* or *could/dsf* (for solids) is recommended.
 
 The full Pedone potential function from :ref:`(Pedone) <Pedone>` for each
-pair of atom is:
+pair of atoms is:
 
 .. math::
 

From 120b861f80840a1a8696e6f154ab808b6c5ecfbb Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Wed, 10 Apr 2024 12:56:43 -0600
Subject: [PATCH 108/149] correct typos and remove duplicate text

---
 doc/src/Howto_body.rst | 47 +++++++++++++++++++++---------------------
 1 file changed, 23 insertions(+), 24 deletions(-)

diff --git a/doc/src/Howto_body.rst b/doc/src/Howto_body.rst
index 0588e079d0..23d0e1019d 100644
--- a/doc/src/Howto_body.rst
+++ b/doc/src/Howto_body.rst
@@ -105,6 +105,17 @@ particles of different styles
 The pair styles currently defined for use with specific body styles
 are listed in the sections below.
 
+Note that for all the body styles, if the data file defines a general
+triclinic box, then the orientation of the body particle and its
+corresponding 6 moments of inertia and other orientation-dependent
+values should reflect the fact the body is defined withing a general
+triclinic box with edge vectors **A**,**B**,**C**.  LAMMPS will rotate
+the box to convert it to a restricted triclinic box.  This operation
+will also rotate the orientation of the body particles.  See the
+:doc:`Howto triclinic <Howto_triclinic>` doc page for more details.
+The sections below highlight the orientation-dependent values specific
+to each body style.
+
 ----------
 
 **Specifics of body style nparticle:**
@@ -161,14 +172,10 @@ center-of-mass position of the particle is specified by the x,y,z
 values in the *Atoms* section of the data file, as is the total mass
 of the body particle.
 
-If the data file defines a general triclinic box, then the orientation
-of the body particle and its corresponding 6 moments of inertia and
-sub-particle displacements should reflect the fact the body is defined
-withing a general triclinic box with edge vectors **A**,**B**,**C**.
-LAMMPS will rotate the box to convert it to a restricted triclinic
-box.  This operation will also rotate the orientation of the body
-particles.  See the :doc:`Howto triclinic <Howto_triclinic>` doc page
-for more details.
+Note that if the data file defines a general triclinic simulation box,
+these sub-particle displacements are orientation-dependent and, as
+mentioned above, should reflect the body particle's orientation within
+the general triclinic box.
 
 The :doc:`pair_style body/nparticle <pair_body_nparticle>` command can be used
 with this body style to compute body/body and body/non-body interactions.
@@ -281,14 +288,10 @@ A disk, whose diameter is 3.0, mass 1.0, is specified as follows:
    0 0 0
    3.0
 
-If the data file defines a general triclinic box, then the orientation
-of the body particle and its corresponding 6 moments of inertia and
-polygon vertex displacements should reflect the fact the body is
-defined withing a general triclinic box with edge vectors
-**A**,**B**,**C**.  LAMMPS will rotate the box to convert it to a
-restricted triclinic box.  This operation will also rotate the
-orientation of the body particles.  See the :doc:`Howto triclinic
-<Howto_triclinic>` doc page for more details.
+Note that if the data file defines a general triclinic simulation box,
+these polygon vertex displacements are orientation-dependent and, as
+mentioned above, should reflect the body particle's orientation within
+the general triclinic box.
 
 The :doc:`pair_style body/rounded/polygon <pair_body_rounded_polygon>`
 command can be used with this body style to compute body/body
@@ -456,14 +459,10 @@ A sphere whose diameter is 3.0 and mass 1.0, is specified as follows:
 The number of edges and faces for a rod or sphere must be listed,
 but is ignored.
 
-If the data file defines a general triclinic box, then the orientation
-of the body particle and its corresponding 6 moments of inertia and
-polyhedron vertex displacements should reflect the fact the body is
-defined withing a general triclinic box with edge vectors
-**A**,**B**,**C**.  LAMMPS will rotate the box to convert it to a
-restricted triclinic box.  This operation will also rotate the
-orientation of the body particles.  See the :doc:`Howto triclinic
-<Howto_triclinic>` doc page for more details.
+Note that if the data file defines a general triclinic simulation box,
+these polyhedron vertex displacements are orientation-dependent and,
+as mentioned above, should reflect the body particle's orientation
+within the general triclinic box.
 
 The :doc:`pair_style body/rounded/polhedron
 <pair_body_rounded_polyhedron>` command can be used with this body

From 9d3e9c6146f2d262ac3f3e56e9cb6347a9c452ec Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 10 Apr 2024 18:03:01 -0400
Subject: [PATCH 109/149] whitespace

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

diff --git a/doc/src/variable.rst b/doc/src/variable.rst
index 6b143ab5ae..ba5e5efd39 100644
--- a/doc/src/variable.rst
+++ b/doc/src/variable.rst
@@ -304,7 +304,7 @@ point number with the value.  The atom-IDs may be listed in any order.
    at 0.0.
 
 Below is a small example for the atomfile variable file format:
- 
+
  .. parsed-literal::
 
    # first set

From b36f49c34c35cd05491f234baccc88c2a3a222dc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 10 Apr 2024 18:05:21 -0400
Subject: [PATCH 110/149] adjust epsilon for arm64 platform

---
 unittest/force-styles/tests/mol-pair-tip4p_long.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml
index 072642c471..9a67706c01 100644
--- a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml
@@ -2,7 +2,7 @@
 lammps_version: 17 Feb 2022
 tags: unstable
 date_generated: Fri Mar 18 22:17:36 2022
-epsilon: 5e-13
+epsilon: 1e-10
 skip_tests:
 prerequisites: ! |
   atom full

From 9f2cc1e38b2f9f19f88444dffa3076a1ea6da08a Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 10 Apr 2024 17:24:08 -0600
Subject: [PATCH 111/149] Add two-level sort to simplify algorithm

---
 src/KOKKOS/atom_kokkos.h       | 21 ++++++++-
 src/KOKKOS/atom_map_kokkos.cpp | 82 +++++++++++-----------------------
 2 files changed, 45 insertions(+), 58 deletions(-)

diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h
index d6c32624f3..669c8b510a 100644
--- a/src/KOKKOS/atom_kokkos.h
+++ b/src/KOKKOS/atom_kokkos.h
@@ -88,8 +88,25 @@ class AtomKokkos : public Atom {
   DAT::tdual_int_1d k_map_array;
   dual_hash_type k_map_hash;
 
-  DAT::t_tagint_1d d_tag_sorted;
-  DAT::t_int_1d d_i_sorted;
+  struct KeyValue {
+    int i;
+    bigint tag;
+  };
+
+  typedef Kokkos::View<KeyValue*,LMPDeviceType> t_keyvalue_1d;
+  t_keyvalue_1d d_sorted;
+
+  struct MyComp {
+    KOKKOS_FUNCTION
+    bool operator()(const KeyValue& a, const KeyValue& b) const
+    {
+      if (a.tag < b.tag)
+        return true;
+      if (b.tag < a.tag)
+        return false;
+      return a.i < b.i;
+    }
+  };
 
   typedef Kokkos::DualView<tagint[2], LMPDeviceType::array_layout, LMPDeviceType> tdual_tagint_2;
   typedef tdual_tagint_2::t_dev t_tagint_2;
diff --git a/src/KOKKOS/atom_map_kokkos.cpp b/src/KOKKOS/atom_map_kokkos.cpp
index ca493ea04d..2c4c58ee19 100644
--- a/src/KOKKOS/atom_map_kokkos.cpp
+++ b/src/KOKKOS/atom_map_kokkos.cpp
@@ -190,94 +190,64 @@ void AtomKokkos::map_set_device()
 
   atomKK->sync(Device, TAG_MASK);
 
+  int map_style_array = (map_style == MAP_ARRAY);
+
   auto d_tag = atomKK->k_tag.d_view;
   auto d_sametag = k_sametag.d_view;
 
-  // sort by tag
-
   int nmax = atom->nmax;
 
-  if (!d_tag_sorted.data() || (int)d_tag_sorted.extent(0) < nmax) {
-    MemKK::realloc_kokkos(d_tag_sorted,"atom:tag_sorted",nmax);
-    MemKK::realloc_kokkos(d_i_sorted,"atom:i_sorted",nmax);
-  }
+  // sort by tag then local id
 
-  // sort by tag
+  if (!d_sorted.data() || (int)d_sorted.extent(0) < nmax)
+    MemKK::realloc_kokkos(d_sorted,"atom:sorted",nmax);
 
-  auto l_tag_sorted = Kokkos::subview(d_tag_sorted,std::make_pair(0,nall));
-  auto l_i_sorted = Kokkos::subview(d_i_sorted,std::make_pair(0,nall));
-  auto l_tag_small = Kokkos::subview(d_tag,std::make_pair(0,nall));
-  int map_style_array = (map_style == MAP_ARRAY);
+  auto l_sorted = Kokkos::subview(d_sorted,std::make_pair(0,nall));
 
   Kokkos::parallel_for(nall, LAMMPS_LAMBDA(int i) {
-    l_i_sorted(i) = i;
-    l_tag_sorted(i) = d_tag(i);
+    l_sorted(i).i = i;
+    l_sorted(i).tag = d_tag(i);
   });
 
-  Kokkos::Experimental::sort_by_key(LMPDeviceType(), l_tag_small, l_i_sorted);
-  Kokkos::sort(LMPDeviceType(),l_tag_sorted);
+  Kokkos::sort(LMPDeviceType(),l_sorted,MyComp{});
 
   auto d_map_array = k_map_array.d_view;
   auto d_map_hash = k_map_hash.d_view;
-  d_map_hash.clear();
+  if (!map_style_array)
+    d_map_hash.clear();
 
   auto d_error_flag = k_error_flag.d_view;
   Kokkos::deep_copy(d_error_flag,0);
 
-  // for each tag find:
-  //  neighboring atoms with closest local id for sametag
   //  atom with smallest local id for atom map
 
   Kokkos::parallel_for(nall, LAMMPS_LAMBDA(int ii) {
-    const int i = l_i_sorted(ii);
-    const tagint tag_i = l_tag_sorted(ii);
 
-    int i_min = i;
-    int i_closest = MAXSMALLINT;
+    const int i = l_sorted(ii).i;
+    const tagint tag_i = l_sorted(ii).tag;
 
-    // search atoms with same tag in the forward direction
+    // sametag
 
+    tagint tag_j = -1;
     int jj = ii+1;
-    int closest_flag = 0;
+    if (jj < nall) tag_j = l_sorted(jj).tag;
 
-    while (jj < nall) {
-      const tagint tag_j = l_tag_sorted(jj);
-      if (tag_j != tag_i) break;
-      const int j = l_i_sorted(jj);
-      i_min = MIN(i_min,j);
-      if (j > i) {
-        i_closest = MIN(i_closest,j);
-        closest_flag = 1;
-      }
-      jj++;
-    }
+    if (tag_j == tag_i)
+      d_sametag(i) = l_sorted(jj).i;
+    else
+      d_sametag(i) = -1;
 
-    // search atoms with same tag in the reverse direction
+    // atom map
 
+    tag_j = -1;
     jj = ii-1;
+    if (jj >= 0) tag_j = l_sorted(jj).tag;
 
-    while (jj >= 0) {
-      const tagint tag_j = l_tag_sorted(jj);
-      if (tag_j != tag_i) break;
-      const int j = l_i_sorted(jj);
-      i_min = MIN(i_min,j);
-      if (j > i) {
-        i_closest = MIN(i_closest,j);
-        closest_flag = 1;
-      }
-      jj--;
-    }
-
-    if (!closest_flag)
-      i_closest = -1;
-
-    d_sametag(i) = i_closest;
-
-    if (i == i_min) {
+    if (tag_j != tag_i) {
       if (map_style_array)
-        d_map_array(tag_i) = i_min;
+        d_map_array(tag_i) = i;
       else {
-        auto insert_result = d_map_hash.insert(tag_i, i_min);
+        auto insert_result = d_map_hash.insert(tag_i, i);
         if (insert_result.failed()) d_error_flag() = 1;
       }
     }

From f557dfdebbd413441f372b64ea6f96471884ac97 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Apr 2024 23:36:11 -0400
Subject: [PATCH 112/149] mention typelabel paper

---
 doc/src/Howto_type_labels.rst               | 25 +++++++++++++--------
 doc/src/labelmap.rst                        |  9 +++++++-
 doc/utils/sphinx-config/false_positives.txt |  1 +
 3 files changed, 25 insertions(+), 10 deletions(-)

diff --git a/doc/src/Howto_type_labels.rst b/doc/src/Howto_type_labels.rst
index 8f03f45ef9..d7460d50a7 100644
--- a/doc/src/Howto_type_labels.rst
+++ b/doc/src/Howto_type_labels.rst
@@ -14,16 +14,17 @@ wherever they appear in LAMMPS input or output files.  The total number
 Ntypes for each interaction is "locked in" when the simulation box
 is created.
 
-A recent addition to LAMMPS is the option to use strings - referred
-to as type labels - as an alternative.  Using type labels instead of
+A recent addition to LAMMPS is the option to use strings - referred to
+as type labels - as an alternative.  Using type labels instead of
 numeric types can be advantageous in various scenarios.  For example,
-type labels can make inputs more readable and generic (i.e. usable through
-the :doc:`include command <include>` for different systems with different
-numerical values assigned to types.  This generality also applies to
-other inputs like data files read by :doc:`read_data <read_data>` or
-molecule template files read by the :doc:`molecule <molecule>`
-command.  See below for a list of other commands that can use
-type labels in different ways.
+type labels can make inputs more readable and generic (i.e. usable
+through the :doc:`include command <include>` for different systems with
+different numerical values assigned to types.  This generality also
+applies to other inputs like data files read by :doc:`read_data
+<read_data>` or molecule template files read by the :doc:`molecule
+<molecule>` command.  A discussion of the current type label support can
+be found in :ref:`(Gissinger) <Typelabel24>`.  See below for a list of
+other commands that can use type labels in different ways.
 
 LAMMPS will *internally* continue to use numeric types, which means
 that many previous restrictions still apply.  For example, the total
@@ -124,3 +125,9 @@ between the files.  The creation of simulation-ready reaction templates
 for :doc:`fix bond/react <fix_bond_react>` is much simpler when using
 type labels, and results in templates that can be used without
 modification in multiple simulations or different systems.
+
+-----------
+
+.. _Typelabel24:
+
+**(Gissinger)** J. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. Karls, A. Stukowski, W, Im, H. Heinz, A. Kohlmeyer, and E. Tadmor, J Phys Chem B, 128, 3282-3297 (2024)
diff --git a/doc/src/labelmap.rst b/doc/src/labelmap.rst
index 9e3d705101..5e0d1e92e9 100644
--- a/doc/src/labelmap.rst
+++ b/doc/src/labelmap.rst
@@ -43,7 +43,8 @@ The label map can also be defined by the :doc:`read_data <read_data>`
 command when it reads these sections in a data file: Atom Type Labels,
 Bond Type Labels, etc.  See the :doc:`Howto type labels
 <Howto_type_labels>` doc page for a general discussion of how type
-labels can be used.
+labels can be used.  See :ref:`(Gissinger) <Typelabel>` for a discussion
+of the type label implementation in LAMMPS and its uses.
 
 Valid type labels can contain any alphanumeric character, but must not
 start with a number, a '#', or a '*' character.  They can contain other
@@ -98,3 +99,9 @@ Default
 """""""
 
 none
+
+-----------
+
+.. _Typelabel:
+
+**(Gissinger)** J. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. Karls, A. Stukowski, W, Im, H. Heinz, A. Kohlmeyer, and E. Tadmor, J Phys Chem B, 128, 3282-3297 (2024)
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 88ac0e3140..cf4e48feff 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -476,6 +476,7 @@ ChiralIDs
 chirality
 Cho
 Chodera
+Choi
 ChooseOffset
 chris
 Christoph

From 441a521d8bacf91c0e0091ed437c5ca5879ad896 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Apr 2024 23:52:34 -0400
Subject: [PATCH 113/149] initialize all class pointers to null

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

diff --git a/src/EXTRA-PAIR/pair_pedone.cpp b/src/EXTRA-PAIR/pair_pedone.cpp
index c5f7f49117..9b8ce451d9 100644
--- a/src/EXTRA-PAIR/pair_pedone.cpp
+++ b/src/EXTRA-PAIR/pair_pedone.cpp
@@ -32,8 +32,8 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 PairPedone::PairPedone(LAMMPS *lmp) :
-    Pair(lmp), d0(nullptr), alpha(nullptr), r0(nullptr), c0(nullptr), pedone1(nullptr),
-    pedone2(nullptr)
+    Pair(lmp), cut(nullptr), d0(nullptr), alpha(nullptr), r0(nullptr), c0(nullptr),
+    pedone1(nullptr), pedone2(nullptr), offset(nullptr)
 {
   writedata = 1;
 }

From 4bd983ce6aa656418ad4baf79f5eb245ab72ffc9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 12 Apr 2024 00:24:21 -0400
Subject: [PATCH 114/149] make warnings in scatter/gather into errors

---
 src/library.cpp | 430 +++++++++++++++++++++++++-----------------------
 1 file changed, 222 insertions(+), 208 deletions(-)

diff --git a/src/library.cpp b/src/library.cpp
index f81f52305e..75d74f4bf8 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -527,7 +527,7 @@ void lammps_file(void *handle, const char *filename)
   BEGIN_CAPTURE
   {
     if (lmp->update->whichflag != 0)
-      lmp->error->all(FLERR, "Library error: issuing LAMMPS commands during a run is not allowed");
+      lmp->error->all(FLERR, "Issuing LAMMPS commands during a run is not allowed");
     else
       lmp->input->file(filename);
   }
@@ -564,8 +564,7 @@ char *lammps_command(void *handle, const char *cmd)
   BEGIN_CAPTURE
   {
     if (lmp->update->whichflag != 0)
-      lmp->error->all(FLERR,"Library error: issuing LAMMPS commands "
-                      "during a run is not allowed.");
+      lmp->error->all(FLERR, "Issuing LAMMPS command during a run is not allowed.");
     else
       result = lmp->input->one(cmd);
   }
@@ -641,7 +640,7 @@ void lammps_commands_string(void *handle, const char *str)
   BEGIN_CAPTURE
   {
     if (lmp->update->whichflag != 0) {
-      lmp->error->all(FLERR,"Library error: issuing LAMMPS command during run");
+      lmp->error->all(FLERR, "Issuing LAMMPS commands during a run is not allowed");
     }
 
     std::size_t cursor = 0;
@@ -949,9 +948,9 @@ void lammps_extract_box(void *handle, double *boxlo, double *boxhi,
   BEGIN_CAPTURE
   {
     // do nothing if box does not yet exist
-    if ((lmp->domain->box_exist == 0)
-        && (lmp->comm->me == 0)) {
-      lmp->error->warning(FLERR,"Calling lammps_extract_box without a box");
+    if (lmp->domain->box_exist == 0) {
+      if (lmp->comm->me == 0)
+        lmp->error->warning(FLERR, "Call to lammps_extract_box() without a box ignored");
       return;
     }
 
@@ -1011,12 +1010,12 @@ void lammps_reset_box(void *handle, double *boxlo, double *boxhi,
   BEGIN_CAPTURE
   {
     if (lmp->atom->natoms > 0)
-      lmp->error->all(FLERR,"Calling lammps_reset_box not supported when atoms exist");
+      lmp->error->all(FLERR, "Calling lammps_reset_box() not supported when atoms exist");
 
     // warn and do nothing if no box exists
     if (lmp->domain->box_exist == 0) {
       if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"Ignoring call to lammps_reset_box without a box");
+        lmp->error->warning(FLERR,"Call to lammps_reset_box() without a box ignored");
       return;
     }
 
@@ -2629,7 +2628,14 @@ x[0][2], x[1][0], x[1][1], x[1][2], x[2][0], :math:`\dots`);
 *natoms*), as queried by :cpp:func:`lammps_get_natoms`,
 :cpp:func:`lammps_extract_global`, or :cpp:func:`lammps_extract_setting`.
 
-This function is not compatible with ``-DLAMMPS_BIGBIG``.
+.. admonition:: Restrictions
+    :class: warning
+
+    This function is not compatible with ``-DLAMMPS_BIGBIG``.
+
+    Atom IDs must be defined and consecutive.
+
+    The total number of atoms must not be more than 2147483647 (max 32-bit signed int).
 
 \endverbatim
  *
@@ -2650,8 +2656,7 @@ This function is not compatible with ``-DLAMMPS_BIGBIG``.
      Allreduce to sum vector into data across all procs
 ------------------------------------------------------------------------- */
 
-void lammps_gather_atoms(void *handle, const char *name, int type, int count,
-                         void *data)
+void lammps_gather_atoms(void *handle, const char *name, int type, int count, void *data)
 {
   auto lmp = (LAMMPS *) handle;
 
@@ -2671,8 +2676,7 @@ void lammps_gather_atoms(void *handle, const char *name, int type, int count,
       flag = 1;
     if (lmp->atom->natoms > MAXSMALLINT) flag = 1;
     if (flag) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"Library error in lammps_gather_atoms");
+      lmp->error->all(FLERR,"lammps_gather_atoms(): Atom-IDs must exist and be consecutive");
       return;
     }
 
@@ -2680,8 +2684,7 @@ void lammps_gather_atoms(void *handle, const char *name, int type, int count,
 
     void *vptr = lmp->atom->extract(name);
     if (vptr == nullptr) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name");
+      lmp->error->all(FLERR, "lammps_gather_atoms(): unknown property {}", name);
       return;
     }
 
@@ -2756,8 +2759,7 @@ void lammps_gather_atoms(void *handle, const char *name, int type, int count,
       MPI_Allreduce(copy,data,count*natoms,MPI_DOUBLE,MPI_SUM,lmp->world);
       lmp->memory->destroy(copy);
     } else {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"lammps_gather_atoms: unsupported data type");
+      lmp->error->all(FLERR,"lammps_gather_atoms(): unsupported data type");
       return;
     }
 #endif
@@ -2785,10 +2787,17 @@ groups total, but not in order by atom ID (e.g., if *name* is *x* and *count*
 is 3, then *data* might be something like x[10][0], x[10][1], x[10][2],
 x[2][0], x[2][1], x[2][2], x[4][0], :math:`\dots`); *data* must be
 pre-allocated by the caller to length (*count* :math:`\times` *natoms*), as
-queried by :cpp:func:`lammps_get_natoms`,
-:cpp:func:`lammps_extract_global`, or :cpp:func:`lammps_extract_setting`.
+queried by :cpp:func:`lammps_get_natoms`, :cpp:func:`lammps_extract_global`,
+or :cpp:func:`lammps_extract_setting`.
 
-This function is not compatible with ``-DLAMMPS_BIGBIG``.
+.. admonition:: Restrictions
+    :class: warning
+
+    This function is not compatible with ``-DLAMMPS_BIGBIG``.
+
+    Atom IDs must be defined.
+
+    The total number of atoms must not be more than 2147483647 (max 32-bit signed int).
 
 \endverbatim
  *
@@ -2828,8 +2837,7 @@ void lammps_gather_atoms_concat(void *handle, const char *name, int type,
     if (lmp->atom->tag_enable == 0) flag = 1;
     if (lmp->atom->natoms > MAXSMALLINT) flag = 1;
     if (flag) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"Library error in lammps_gather_atoms");
+      lmp->error->all(FLERR,"lammps_gather_atoms_concat(): Atom-IDs must exist");
       return;
     }
 
@@ -2837,8 +2845,7 @@ void lammps_gather_atoms_concat(void *handle, const char *name, int type,
 
     void *vptr = lmp->atom->extract(name);
     if (vptr == nullptr) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name");
+      lmp->error->all(FLERR,"lammps_gather_atoms_concat(): unknown property {}", name);
       return;
     }
 
@@ -2947,7 +2954,14 @@ x[100][2], x[57][0], x[57][1], x[57][2], x[210][0], :math:`\dots`);
 *data* must be pre-allocated by the caller to length
 (*count* :math:`\times` *ndata*).
 
-This function is not compatible with ``-DLAMMPS_BIGBIG``.
+.. admonition:: Restrictions
+    :class: warning
+
+    This function is not compatible with ``-DLAMMPS_BIGBIG``.
+
+    Atom IDs must be defined and an :doc:`atom map must be enabled <atom_modify>`
+
+    The total number of atoms must not be more than 2147483647 (max 32-bit signed int).
 
 \endverbatim
  *
@@ -2993,16 +3007,13 @@ void lammps_gather_atoms_subset(void *handle, const char *name, int type,
     if (lmp->atom->natoms > MAXSMALLINT) flag = 1;
     if (lmp->atom->map_style == Atom::MAP_NONE) flag = 1;
     if (flag) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"Library error in lammps_gather_atoms_subset: atoms must have mappable ids");
+      lmp->error->all(FLERR,"lammps_gather_atoms_subset(): Atom-IDs must exist and be mapped");
       return;
     }
 
     void *vptr = lmp->atom->extract(name);
     if (vptr == nullptr) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"lammps_gather_atoms_subset: "
-                            "unknown property name");
+      lmp->error->all(FLERR,"lammps_gather_atoms_subset(): unknown property {}", name);
       return;
     }
 
@@ -3110,7 +3121,15 @@ atom ID (e.g., if *name* is *x* and *count* = 3, then
 *data* = {x[0][0], x[0][1], x[0][2], x[1][0], x[1][1], x[1][2], x[2][0],
 :math:`\dots`}); *data* must be of length (*count* :math:`\times` *natoms*).
 
-This function is not compatible with ``-DLAMMPS_BIGBIG``.
+.. admonition:: Restrictions
+    :class: warning
+
+    This function is not compatible with ``-DLAMMPS_BIGBIG``.
+
+    Atom IDs must be defined, must be consecutive, and an
+    :doc:`atom map must be enabled <atom_modify>`
+
+    The total number of atoms must not be more than 2147483647 (max 32-bit signed int).
 
 \endverbatim
  *
@@ -3152,8 +3171,8 @@ void lammps_scatter_atoms(void *handle, const char *name, int type, int count,
     if (lmp->atom->natoms > MAXSMALLINT) flag = 1;
     if (lmp->atom->map_style == Atom::MAP_NONE) flag = 1;
     if (flag) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"Library error in lammps_scatter_atoms: ids must exist, be consecutive, and be mapped");
+      lmp->error->all(FLERR,"lammps_scatter_atoms(): "
+                      "Atom-IDs must exist, be consecutive, and be mapped");
       return;
     }
 
@@ -3161,9 +3180,7 @@ void lammps_scatter_atoms(void *handle, const char *name, int type, int count,
 
     void *vptr = lmp->atom->extract(name);
     if (vptr == nullptr) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,
-                            "lammps_scatter_atoms: unknown property name");
+      lmp->error->all(FLERR, "lammps_scatter_atoms(): unknown property {}", name);
       return;
     }
 
@@ -3244,7 +3261,14 @@ to be the array {x[1][0], x[1][1], x[1][2], x[100][0], x[100][1], x[100][2],
 x[57][0], x[57][1], x[57][2]}, then *count* = 3, *ndata* = 3, and *ids* would
 be {1, 100, 57}.
 
-This function is not compatible with ``-DLAMMPS_BIGBIG``.
+.. admonition:: Restrictions
+    :class: warning
+
+    This function is not compatible with ``-DLAMMPS_BIGBIG``.
+
+    Atom IDs must be defined and an :doc:`atom map must be enabled <atom_modify>`
+
+    The total number of atoms must not be more than 2147483647 (max 32-bit signed int).
 
 \endverbatim
  *
@@ -3301,16 +3325,13 @@ void lammps_scatter_atoms_subset(void *handle, const char *name, int type,
     if (lmp->atom->natoms > MAXSMALLINT) flag = 1;
     if (lmp->atom->map_style == Atom::MAP_NONE) flag = 1;
     if (flag) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"Library error in lammps_scatter_atoms_subset: atoms must have mapped ids");
+      lmp->error->all(FLERR,"lammps_scatter_atoms_subset(): Atom-IDs must exist and be mapped");
       return;
     }
 
     void *vptr = lmp->atom->extract(name);
     if (vptr == nullptr) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,
-                            "lammps_scatter_atoms_subset: unknown property name");
+      lmp->error->all(FLERR, "lammps_scatter_atoms_subset(): unknown property {}", name);
       return;
     }
 
@@ -3849,7 +3870,14 @@ The *data* array will be ordered in groups of *count* values, sorted by atom ID
 This function will return an error if fix or compute data are requested and the fix or compute ID
 given does not have per-atom data.
 
-This function is not compatible with ``-DLAMMPS_BIGBIG``.
+.. admonition:: Restrictions
+    :class: warning
+
+    This function is not compatible with ``-DLAMMPS_BIGBIG``.
+
+    Atom IDs must be defined and must be consecutive.
+
+    The total number of atoms must not be more than 2147483647 (max 32-bit signed int).
 
 \endverbatim
  *
@@ -3899,7 +3927,7 @@ void lammps_gather(void *handle, const char *name, int type, int count, void *da
   BEGIN_CAPTURE
   {
 #if defined(LAMMPS_BIGBIG)
-    lmp->error->all(FLERR,"Library function lammps_gather not compatible with -DLAMMPS_BIGBIG");
+    lmp->error->all(FLERR, "Library function lammps_gather() is not compatible with -DLAMMPS_BIGBIG");
 #else
     int i,j,offset,ltype;
 
@@ -3910,8 +3938,7 @@ void lammps_gather(void *handle, const char *name, int type, int count, void *da
       flag = 1;
     if (lmp->atom->natoms > MAXSMALLINT) flag = 1;
     if (flag) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"Library error in lammps_gather");
+      lmp->error->all(FLERR,"lammps_gather(): Atom-IDs must exist, and be consecutive");
       return;
     }
 
@@ -3921,28 +3948,25 @@ void lammps_gather(void *handle, const char *name, int type, int count, void *da
     // fix
 
     if (vptr==nullptr && utils::strmatch(name,"^f_")) {
+      const char *fixid = name+2;
 
-      auto fix = lmp->modify->get_fix_by_id(&name[2]);
+      auto fix = lmp->modify->get_fix_by_id(fixid);
       if (!fix) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather: unknown fix id");
+        lmp->error->all(FLERR,"lammps_gather(): unknown fix id {}", fixid);
         return;
       }
 
       if (fix->peratom_flag == 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather: fix does not return peratom data");
+        lmp->error->all(FLERR,"lammps_gather(): fix {} does not return peratom data", fixid);
         return;
       }
       if ((count > 1) && (fix->size_peratom_cols != count)) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather: count != values peratom for fix");
+        lmp->error->all(FLERR,"lammps_gather: count != values peratom for fix {}", fixid);
         return;
       }
 
       if (lmp->update->ntimestep % fix->peratom_freq) {
-        if (lmp->comm->me == 0)
-          lmp->error->all(FLERR,"lammps_gather: fix not computed at compatible time");
+        lmp->error->all(FLERR,"lammps_gather: fix {} not computed at compatible time", fixid);
         return;
       }
 
@@ -3953,22 +3977,19 @@ void lammps_gather(void *handle, const char *name, int type, int count, void *da
     // compute
 
     if (vptr==nullptr && utils::strmatch(name,"^c_")) {
-
-      auto compute = lmp->modify->get_compute_by_id(&name[2]);
+      const char *compid = name+2;
+      auto compute = lmp->modify->get_compute_by_id(compid);
       if (!compute) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather: unknown compute id");
+        lmp->error->all(FLERR,"lammps_gather(): unknown compute id {}", compid);
         return;
       }
 
       if (compute->peratom_flag == 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather: compute does not return peratom data");
+        lmp->error->all(FLERR,"lammps_gather(): compute {} does not return peratom data", compid);
         return;
       }
       if ((count > 1) && (compute->size_peratom_cols != count)) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather: count != values peratom for compute");
+        lmp->error->all(FLERR,"lammps_gather(): count != values peratom for compute {}", compid);
         return;
       }
 
@@ -3984,28 +4005,26 @@ void lammps_gather(void *handle, const char *name, int type, int count, void *da
     if ((vptr == nullptr) && utils::strmatch(name,"^[id]2?_")) {
 
       int idx,icol;
-      if (utils::strmatch(name,"^[id]_")) idx = lmp->atom->find_custom(&name[2],ltype,icol);
-      else idx = lmp->atom->find_custom(&name[3],ltype,icol);
+      const char *propid;
+      if (utils::strmatch(name,"^[id]_")) propid = name+2;
+      else propid = name+3;
+      idx = lmp->atom->find_custom(propid,ltype,icol);
 
       if (idx < 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather: unknown property/atom id");
+        lmp->error->all(FLERR,"lammps_gather(): unknown property/atom id {}", propid);
         return;
       }
 
       if (ltype != type) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather: mismatch property/atom type");
+        lmp->error->all(FLERR,"lammps_gather(): mismatch property/atom type for {}", propid);
         return;
       }
       if ((count == 1) && (icol != 0)) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather: mismatch property/atom count");
+        lmp->error->all(FLERR,"lammps_gather(): mismatch property/atom count for {}", propid);
         return;
       }
       if ((count > 1) && (icol != count)) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather: mismatch property/atom count");
+        lmp->error->all(FLERR,"lammps_gather(): mismatch property/atom count for {}", propid);
         return;
       }
 
@@ -4021,8 +4040,7 @@ void lammps_gather(void *handle, const char *name, int type, int count, void *da
     // no match
 
     if (vptr == nullptr) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"lammps_gather: undefined property name");
+      lmp->error->all(FLERR,"lammps_gather(): undefined property {}", name);
       return;
     }
 
@@ -4122,7 +4140,14 @@ pre-allocated by the caller to length (*count* :math:`\times` *natoms*), as quer
 :cpp:func:`lammps_get_natoms`, :cpp:func:`lammps_extract_global`, or
 :cpp:func:`lammps_extract_setting`.
 
-This function is not compatible with ``-DLAMMPS_BIGBIG``.
+.. admonition:: Restrictions
+    :class: warning
+
+    This function is not compatible with ``-DLAMMPS_BIGBIG``.
+
+    Atom IDs must be defined.
+
+    The total number of atoms must be less than 2147483647 (max 32-bit signed int).
 
 \endverbatim
  *
@@ -4173,8 +4198,8 @@ void lammps_gather_concat(void *handle, const char *name, int type, int count,
   BEGIN_CAPTURE
   {
 #if defined(LAMMPS_BIGBIG)
-    lmp->error->all(FLERR,"Library function lammps_gather_concat"
-                          " not compatible with -DLAMMPS_BIGBIG");
+    lmp->error->all(FLERR,"Library function lammps_gather_concat()"
+                          " is not compatible with -DLAMMPS_BIGBIG");
 #else
     int i,offset,ltype;
 
@@ -4184,8 +4209,7 @@ void lammps_gather_concat(void *handle, const char *name, int type, int count,
     if (lmp->atom->tag_enable == 0) flag = 1;
     if (lmp->atom->natoms > MAXSMALLINT) flag = 1;
     if (flag) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"Library error in lammps_gather_concat");
+      lmp->error->all(FLERR,"lammps_gather_concat(): atom-IDs must exist");
       return;
     }
 
@@ -4195,27 +4219,24 @@ void lammps_gather_concat(void *handle, const char *name, int type, int count,
     // fix
 
     if (vptr==nullptr && utils::strmatch(name,"^f_")) {
-
-      auto fix = lmp->modify->get_fix_by_id(&name[2]);
+      const char *fixid = name+2;
+      auto fix = lmp->modify->get_fix_by_id(fixid);
       if (!fix) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_concat: unknown fix id");
+        lmp->error->all(FLERR,"lammps_gather_concat(): unknown fix id {}", fixid);
         return;
       }
 
       if (fix->peratom_flag == 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_concat: fix does not return peratom data");
+        lmp->error->all(FLERR,"lammps_gather_concat(): fix {} does not return peratom data", fixid);
         return;
       }
       if ((count > 1) && (fix->size_peratom_cols != count)) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_concat: count != values peratom for fix");
+        lmp->error->all(FLERR,"lammps_gather_concat(): count != values peratom for fix {}", fixid);
         return;
       }
       if (lmp->update->ntimestep % fix->peratom_freq) {
-        if (lmp->comm->me == 0)
-          lmp->error->all(FLERR,"lammps_gather_concat: fix not computed at compatible time");
+        lmp->error->all(FLERR,"lammps_gather_concat(): fix {} not computed at compatible time",
+                        fixid);
         return;
       }
 
@@ -4227,21 +4248,21 @@ void lammps_gather_concat(void *handle, const char *name, int type, int count,
 
     if (vptr==nullptr && utils::strmatch(name,"^c_")) {
 
-      auto compute = lmp->modify->get_compute_by_id(&name[2]);
+      const char *compid = name + 2;
+      auto compute = lmp->modify->get_compute_by_id(compid);
       if (!compute) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_concat: unknown compute id");
+        lmp->error->all(FLERR,"lammps_gather_concat(): unknown compute id {}", compid);
         return;
       }
 
       if (compute->peratom_flag == 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_concat: compute does not return peratom data");
+        lmp->error->all(FLERR,"lammps_gather_concat(): compute {} does not return peratom data",
+                        compid);
         return;
       }
       if ((count > 1) && (compute->size_peratom_cols != count)) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_concat: count != values peratom for compute");
+        lmp->error->all(FLERR,"lammps_gather_concat(): count != values peratom for compute {}",
+          compid);
         return;
       }
 
@@ -4257,28 +4278,26 @@ void lammps_gather_concat(void *handle, const char *name, int type, int count,
     if ((vptr==nullptr) && utils::strmatch(name,"^[id]2?_")) {
 
       int idx,icol;
-      if (utils::strmatch(name,"^[id]_")) idx = lmp->atom->find_custom(&name[2],ltype,icol);
-      else idx = lmp->atom->find_custom(&name[3],ltype,icol);
+      const char *propid;
+      if (utils::strmatch(name,"^[id]_")) propid = name + 2;
+      else propid = name + 3;
+      idx = lmp->atom->find_custom(propid,ltype,icol);
 
       if (idx < 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_concat: unknown property/atom id");
+        lmp->error->all(FLERR,"lammps_gather_concat(): unknown property/atom id {}", propid);
         return;
       }
 
       if (ltype != type) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_concat: mismatch property/atom type");
+        lmp->error->all(FLERR,"lammps_gather_concat(): mismatch property/atom {} type", propid);
         return;
       }
       if ((count == 1) && (icol != 0)) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_concat: mismatch property/atom count");
+        lmp->error->all(FLERR,"lammps_gather_concat(): mismatch property/atom {} count", propid);
         return;
       }
       if ((count > 1) && (icol != count)) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_concat: mismatch property/atom count");
+        lmp->error->all(FLERR,"lammps_gather_concat(): mismatch property/atom {} count", propid);
         return;
       }
 
@@ -4294,8 +4313,7 @@ void lammps_gather_concat(void *handle, const char *name, int type, int count,
     // no match
 
     if (vptr == nullptr) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"lammps_gather_concat: undefined property name");
+      lmp->error->all(FLERR,"lammps_gather_concat(): undefined property {}", name);
       return;
     }
 
@@ -4405,7 +4423,14 @@ look like {x[100][0], x[100][1], x[100][2], x[57][0], x[57][1], x[57][2], x[210]
 :math:`\dots`}); *ids* must be provided by the user with length *ndata*, and *data* must be
 pre-allocated by the caller to length (*count*\ :math:`{}\times{}`\ *ndata*).
 
-This function is not compatible with ``-DLAMMPS_BIGBIG``.
+.. admonition:: Restrictions
+    :class: warning
+
+    This function is not compatible with ``-DLAMMPS_BIGBIG``.
+
+    Atom IDs must be defined and an :doc:`atom map must be enabled <atom_modify>`
+
+    The total number of atoms must not be more than 2147483647 (max 32-bit signed int).
 
 \endverbatim
  *
@@ -4471,8 +4496,7 @@ void lammps_gather_subset(void *handle, const char *name, int type, int count,
     if (lmp->atom->natoms > MAXSMALLINT) flag = 1;
     if (lmp->atom->map_style == Atom::MAP_NONE) flag = 1;
     if (flag) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"Library error in lammps_gather_subset");
+      lmp->error->all (FLERR,"lammps_gather_subset(): atom IDs must be enabled and mapped");
       return;
     }
 
@@ -4481,26 +4505,24 @@ void lammps_gather_subset(void *handle, const char *name, int type, int count,
     // fix
 
     if (vptr==nullptr && utils::strmatch(name,"^f_")) {
+      const char *fixid = name + 2;
 
-      auto fix = lmp->modify->get_fix_by_id(&name[2]);
+      auto fix = lmp->modify->get_fix_by_id(fixid);
       if (!fix) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_subset: unknown fix id");
+        lmp->error->all(FLERR,"lammps_gather_subset(): unknown fix id {}", fixid);
         return;
       }
 
       if (fix->peratom_flag == 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_subset: fix does not return peratom data");
+        lmp->error->all(FLERR,"lammps_gather_subset(): fix {} does not return peratom data", fixid);
         return;
       }
       if ((count > 1) && (fix->size_peratom_cols != count)) {
-        lmp->error->warning(FLERR,"lammps_gather_subset: count != values peratom for fix");
+        lmp->error->all(FLERR,"lammps_gather_subset(): count != values peratom for fix {}", fixid);
         return;
       }
       if (lmp->update->ntimestep % fix->peratom_freq) {
-        if (lmp->comm->me == 0)
-          lmp->error->all(FLERR,"lammps_gather_subset: fix not computed at compatible time");
+        lmp->error->all(FLERR,"lammps_gather_subset(): fix {} not computed at compatible time", fixid);
         return;
       }
 
@@ -4511,22 +4533,21 @@ void lammps_gather_subset(void *handle, const char *name, int type, int count,
     // compute
 
     if (vptr==nullptr && utils::strmatch(name,"^c_")) {
-
-      auto compute = lmp->modify->get_compute_by_id(&name[2]);
+      const char *compid = name + 2;
+      auto compute = lmp->modify->get_compute_by_id(compid);
       if (!compute) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_subset: unknown compute id");
+        lmp->error->all(FLERR,"lammps_gather_subset(): unknown compute id {}", compid);
         return;
       }
 
       if (compute->peratom_flag == 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_subset: compute does not return peratom data");
+        lmp->error->all(FLERR,"lammps_gather_subset(): compute {} does not return peratom data",
+                        compid);
         return;
       }
       if ((count > 1) && (compute->size_peratom_cols != count)) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_subset: count != values peratom for compute");
+        lmp->error->all(FLERR,"lammps_gather_subset(): count != values peratom for compute {}",
+                        compid);
         return;
       }
 
@@ -4542,28 +4563,26 @@ void lammps_gather_subset(void *handle, const char *name, int type, int count,
     if ((vptr == nullptr) && utils::strmatch(name,"^[id]2?_")) {
 
       int idx,icol;
-      if (utils::strmatch(name,"^[id]_")) idx = lmp->atom->find_custom(&name[2],ltype,icol);
-      else idx = lmp->atom->find_custom(&name[3],ltype,icol);
+      const char *propid;
+      if (utils::strmatch(name,"^[id]_")) propid = name + 2;
+      else propid = name + 3;
+      idx = lmp->atom->find_custom(propid,ltype,icol);
 
       if (idx < 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_subset: unknown property/atom id");
+        lmp->error->all(FLERR,"lammps_gather_subset(): unknown property/atom id {}", propid);
         return;
       }
 
       if (ltype != type) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_subset: mismatch property/atom type");
+        lmp->error->all(FLERR,"lammps_gather_subset(): mismatch property/atom {} type", propid);
         return;
       }
       if (count == 1 && icol != 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_subset: mismatch property/atom count");
+        lmp->error->all(FLERR,"lammps_gather_subset(): mismatch property/atom {} count", propid);
         return;
       }
       if (count > 1 && icol != count) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather_subset: mismatch property/atom count");
+        lmp->error->all(FLERR,"lammps_gather_subset(): mismatch property/atom {} count", propid);
         return;
       }
 
@@ -4579,8 +4598,7 @@ void lammps_gather_subset(void *handle, const char *name, int type, int count,
     // no match
 
     if (vptr == nullptr) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"lammps_gather_subset: undefined property name");
+      lmp->error->all(FLERR,"lammps_gather_subset(): undefined property {}", name);
       return;
     }
 
@@ -4688,7 +4706,15 @@ The *data* array needs to be ordered in groups of *count* values, sorted by atom
 *name* is *x* and *count* = 3, then *data* = {x[0][0], x[0][1], x[0][2], x[1][0], x[1][1],
 x[1][2], x[2][0], :math:`\dots`}); *data* must be of length (*count* :math:`\times` *natoms*).
 
-This function is not compatible with ``-DLAMMPS_BIGBIG``.
+.. admonition:: Restrictions
+    :class: warning
+
+    This function is not compatible with ``-DLAMMPS_BIGBIG``.
+
+    Atom IDs must be defined, must be consecutive, and an
+    :doc:`atom map must be enabled <atom_modify>`
+
+    The total number of atoms must not be more than 2147483647 (max 32-bit signed int).
 
 \endverbatim
  *
@@ -4751,8 +4777,7 @@ void lammps_scatter(void *handle, const char *name, int type, int count,
     if (lmp->atom->natoms > MAXSMALLINT) flag = 1;
     if (lmp->atom->map_style == Atom::MAP_NONE) flag = 1;
     if (flag) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"Library error in lammps_scatter");
+      lmp->error->all(FLERR,"lammps_scatter(): atom IDs must be defined, consecutive, and mapped");
       return;
     }
 
@@ -4762,22 +4787,19 @@ void lammps_scatter(void *handle, const char *name, int type, int count,
     // fix
 
     if (vptr==nullptr && utils::strmatch(name,"^f_")) {
-
-      auto fix = lmp->modify->get_fix_by_id(&name[2]);
+      const char *fixid = name + 2;
+      auto fix = lmp->modify->get_fix_by_id(fixid);
       if (!fix) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter: unknown fix id");
+        lmp->error->all(FLERR,"lammps_scatter(): unknown fix id {}", fixid);
         return;
       }
 
       if (fix->peratom_flag == 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter: fix does not return peratom data");
+        lmp->error->all(FLERR,"lammps_scatter(): fix {} does not return peratom data", fixid);
         return;
       }
       if ((count > 1) && (fix->size_peratom_cols != count)) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter: count != values peratom for fix");
+        lmp->error->all(FLERR,"lammps_scatter(): count != values peratom for fix {}", fixid);
         return;
       }
 
@@ -4788,22 +4810,19 @@ void lammps_scatter(void *handle, const char *name, int type, int count,
     // compute
 
     if (vptr==nullptr && utils::strmatch(name,"^c_")) {
-
-      auto compute = lmp->modify->get_compute_by_id(&name[2]);
+      const char *compid = name + 2;
+      auto compute = lmp->modify->get_compute_by_id(compid);
       if (!compute) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter: unknown compute id");
+        lmp->error->all(FLERR,"lammps_scatter(): unknown compute id {}",compid);
         return;
       }
 
       if (compute->peratom_flag == 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter: compute does not return peratom data");
+        lmp->error->all(FLERR,"lammps_scatter(): compute {} does not return peratom data", compid);
         return;
       }
       if ((count > 1) && (compute->size_peratom_cols != count)) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter: count != values peratom for compute");
+        lmp->error->all(FLERR,"lammps_scatter(): count != values peratom for compute {}", compid);
         return;
       }
 
@@ -4819,28 +4838,26 @@ void lammps_scatter(void *handle, const char *name, int type, int count,
     if ((vptr == nullptr) && utils::strmatch(name,"^[id]2?_")) {
 
       int idx,icol;
-      if (utils::strmatch(name,"^[id]_")) idx = lmp->atom->find_custom(&name[2],ltype,icol);
-      else idx = lmp->atom->find_custom(&name[3],ltype,icol);
+      const char *propid;
+      if (utils::strmatch(name,"^[id]_")) propid = name + 2;
+      else propid = name + 3;
+      idx = lmp->atom->find_custom(propid,ltype,icol);
 
       if (idx < 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter: unknown property/atom id");
+        lmp->error->all(FLERR,"lammps_scatter(): unknown property/atom id {}", propid);
         return;
       }
 
       if (ltype != type) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter: mismatch property/atom type");
+        lmp->error->all(FLERR,"lammps_scatter(): mismatch property/atom {} type", propid);
         return;
       }
       if (count == 1 && icol != 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter: mismatch property/atom count");
+        lmp->error->all(FLERR,"lammps_scatter(): mismatch property/atom {} count", propid);
         return;
       }
       if (count > 1 && icol != count) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter: mismatch property/atom count");
+        lmp->error->all(FLERR,"lammps_scatter(): mismatch property/atom {} count", propid);
         return;
       }
 
@@ -4856,8 +4873,7 @@ void lammps_scatter(void *handle, const char *name, int type, int count,
     // no match
 
     if (vptr == nullptr) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"lammps_scatter: unknown property name");
+      lmp->error->all(FLERR,"lammps_scatter(): unknown property {}", name);
       return;
     }
 
@@ -4938,7 +4954,14 @@ to be the array {x[1][0], x[1][1], x[1][2], x[100][0], x[100][1], x[100][2],
 x[57][0], x[57][1], x[57][2]}, then *count* = 3, *ndata* = 3, and *ids* would
 be {1, 100, 57}.
 
-This function is not compatible with ``-DLAMMPS_BIGBIG``.
+.. admonition:: Restrictions
+    :class: warning
+
+    This function is not compatible with ``-DLAMMPS_BIGBIG``.
+
+    Atom IDs must be defined and an :doc:`atom map must be enabled <atom_modify>`
+
+    The total number of atoms must not be more than 2147483647 (max 32-bit signed int).
 
 \endverbatim
  *
@@ -4979,8 +5002,8 @@ This function is not compatible with ``-DLAMMPS_BIGBIG``.
      loop over Ndata, if I own atom ID, set its values from data
 ------------------------------------------------------------------------- */
 
-void lammps_scatter_subset(void *handle, const char *name,int type, int count,
-                                 int ndata, int *ids, void *data)
+void lammps_scatter_subset(void *handle, const char *name,int type, int count, int ndata,
+                           int *ids, void *data)
 {
   auto lmp = (LAMMPS *) handle;
 
@@ -5001,8 +5024,7 @@ void lammps_scatter_subset(void *handle, const char *name,int type, int count,
     if (lmp->atom->natoms > MAXSMALLINT) flag = 1;
     if (lmp->atom->map_style == Atom::MAP_NONE) flag = 1;
     if (flag) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"Library error in lammps_scatter_atoms_subset");
+      lmp->error->all(FLERR,"lammps_scatter_subset(): atom-IDs must be defined and mapped");
       return;
     }
 
@@ -5011,22 +5033,19 @@ void lammps_scatter_subset(void *handle, const char *name,int type, int count,
     // fix
 
     if (vptr==nullptr && utils::strmatch(name,"^f_")) {
-
-      auto fix = lmp->modify->get_fix_by_id(&name[2]);
+      const char *fixid = name + 2;
+      auto fix = lmp->modify->get_fix_by_id(fixid);
       if (!fix) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter_subset: unknown fix id");
+        lmp->error->all(FLERR,"lammps_scatter_subset(): unknown fix id {}", fixid);
         return;
       }
 
       if (fix->peratom_flag == 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter_subset: fix does not return peratom data");
+        lmp->error->all(FLERR,"lammps_scatter_subset(): fix {} does not return peratom data", fixid);
         return;
       }
       if ((count > 1) && (fix->size_peratom_cols != count)) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter_subset: count != values peratom for fix");
+        lmp->error->all(FLERR,"lammps_scatter_subset(): count != values peratom for fix {}", fixid);
         return;
       }
 
@@ -5037,22 +5056,21 @@ void lammps_scatter_subset(void *handle, const char *name,int type, int count,
     // compute
 
     if (vptr==nullptr && utils::strmatch(name,"^c_")) {
-
-      auto compute = lmp->modify->get_compute_by_id(&name[2]);
+      const char *compid = name + 2;
+      auto compute = lmp->modify->get_compute_by_id(compid);
       if (!compute) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter_subset: unknown compute id");
+        lmp->error->all(FLERR,"lammps_scatter_subset(): unknown compute id {}", compid);
         return;
       }
 
       if (compute->peratom_flag == 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter_subset: compute does not return peratom data");
+        lmp->error->all(FLERR,"lammps_scatter_subset(): compute {} does not return peratom data",
+                        compid);
         return;
       }
       if ((count > 1) && (compute->size_peratom_cols != count)) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter_subset: count != values peratom for compute");
+        lmp->error->all(FLERR,"lammps_scatter_subset(): count != values peratom for compute {}",
+                        compid);
         return;
       }
 
@@ -5068,28 +5086,26 @@ void lammps_scatter_subset(void *handle, const char *name,int type, int count,
     if ((vptr == nullptr) && utils::strmatch(name,"^[id]2?_")) {
 
       int idx,icol;
-      if (utils::strmatch(name,"^[id]_")) idx = lmp->atom->find_custom(&name[2],ltype,icol);
-      else idx = lmp->atom->find_custom(&name[3],ltype,icol);
+      const char *propid;
+      if (utils::strmatch(name,"^[id]_")) propid = name + 2;
+      else propid = name + 3;
+      idx = lmp->atom->find_custom(propid,ltype,icol);
 
       if (idx < 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter_subset: unknown property/atom id");
+        lmp->error->all(FLERR,"lammps_scatter_subset(): unknown property/atom id {}", propid);
         return;
       }
 
       if (ltype != type) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_scatter_subset: mismatch property/atom type");
+        lmp->error->all(FLERR,"lammps_scatter_subset(): mismatch property/atom {} type", propid);
         return;
       }
       if (count == 1 && icol != 0) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather: mismatch property/atom count");
+        lmp->error->all(FLERR,"lammps_scatter_subset(): mismatch property/atom {} count", propid);
         return;
       }
       if (count > 1 && icol != count) {
-        if (lmp->comm->me == 0)
-          lmp->error->warning(FLERR,"lammps_gather: mismatch property/atom count");
+        lmp->error->all(FLERR,"lammps_scatter_subset(): mismatch property/atom {} count", propid);
         return;
       }
 
@@ -5105,9 +5121,7 @@ void lammps_scatter_subset(void *handle, const char *name,int type, int count,
     // no match
 
     if (vptr == nullptr) {
-      if (lmp->comm->me == 0)
-        lmp->error->warning(FLERR,"lammps_scatter_atoms_subset: "
-                                  "unknown property name");
+      lmp->error->all(FLERR,"lammps_scatter_subset(): unknown property {}", name);
       return;
     }
 
@@ -5246,7 +5260,7 @@ int lammps_create_atoms(void *handle, int n, const tagint *id, const int *type,
     // error if box does not exist or tags not defined
 
     int flag = 0;
-    std::string msg("Failure in lammps_create_atoms: ");
+    std::string msg("Failure in lammps_create_atoms(): ");
     if (lmp->domain->box_exist == 0) {
       flag = 1;
       msg += "trying to create atoms before before simulation box is defined";
@@ -5257,7 +5271,7 @@ int lammps_create_atoms(void *handle, int n, const tagint *id, const int *type,
     }
 
     if (flag) {
-      if (lmp->comm->me == 0) lmp->error->warning(FLERR,msg);
+      lmp->error->all(FLERR, msg);
       return -1;
     }
 

From 7f68620fa97342434b1a801e6d4b5856742318d8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 12 Apr 2024 23:46:35 -0400
Subject: [PATCH 115/149] add example with more compact initialization for
 scatter

---
 doc/src/Python_scatter.rst | 17 +++++++++++++++--
 1 file changed, 15 insertions(+), 2 deletions(-)

diff --git a/doc/src/Python_scatter.rst b/doc/src/Python_scatter.rst
index 002a36cc98..e4444fabe7 100644
--- a/doc/src/Python_scatter.rst
+++ b/doc/src/Python_scatter.rst
@@ -54,8 +54,21 @@ like this:
    x[3] = x coord of atom with ID 2
    ...
    x[n3-1] = z coord of atom with ID natoms
-   lmp.scatter_atoms("x",1,3,x)
+   lmp.scatter_atoms("x", 1, 3, x)
+
+The coordinates can also be provided as arguments to the initializer of x:
+
+.. code-block:: python
+
+   from ctypes import c_double
+   natoms = 2
+   n3 = 3*natoms
+   # init in constructor
+   x = (n3*c_double)(0.0, 0.0, 0.0, 1.0, 1.0, 1.0)
+   lmp.scatter_atoms("x", 1, 3, x)
+   # or using a list
+   coords = [1.0, 2.0, 3.0, -3.0, -2.0, -1.0]
+   x = (c_double*len(coords))(*coords)
 
 Alternatively, you can just change values in the vector returned by
 the gather methods, since they are also ctypes vectors.
-

From 95779b3504a8a07dc9b3cdbf7ae6a40cbb1416b8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 13 Apr 2024 02:39:54 -0400
Subject: [PATCH 116/149] add versionadded tags

---
 doc/src/angle_cosine_squared_restricted.rst    | 2 ++
 doc/src/dihedral_cosine_squared_restricted.rst | 2 ++
 2 files changed, 4 insertions(+)

diff --git a/doc/src/angle_cosine_squared_restricted.rst b/doc/src/angle_cosine_squared_restricted.rst
index 5417a3b050..c80a9142ff 100644
--- a/doc/src/angle_cosine_squared_restricted.rst
+++ b/doc/src/angle_cosine_squared_restricted.rst
@@ -24,6 +24,8 @@ Examples
 Description
 """""""""""
 
+.. versionadded:: TBD
+
 The *cosine/squared/restricted* angle style uses the potential
 
 .. math::
diff --git a/doc/src/dihedral_cosine_squared_restricted.rst b/doc/src/dihedral_cosine_squared_restricted.rst
index 593ef44fc9..cba846b965 100644
--- a/doc/src/dihedral_cosine_squared_restricted.rst
+++ b/doc/src/dihedral_cosine_squared_restricted.rst
@@ -22,6 +22,8 @@ Examples
 Description
 """""""""""
 
+.. versionadded:: TBD
+
 The *cosine/squared/restricted* dihedral style uses the potential
 
 .. math::

From 23ce978702705a8c853523d282bcd5e9059dc14e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 13 Apr 2024 11:07:46 -0400
Subject: [PATCH 117/149] cosmetic

---
 .../dihedral_cosine_squared_restricted.cpp               | 9 ++++-----
 1 file changed, 4 insertions(+), 5 deletions(-)

diff --git a/src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.cpp b/src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.cpp
index 45192cf730..c5e1c36233 100644
--- a/src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.cpp
@@ -32,10 +32,9 @@ static constexpr double SMALL = 0.001;
 
 /* ---------------------------------------------------------------------- */
 
-DihedralCosineSquaredRestricted::DihedralCosineSquaredRestricted(LAMMPS *_lmp) : Dihedral(_lmp)
+DihedralCosineSquaredRestricted::DihedralCosineSquaredRestricted(LAMMPS *_lmp) :
+    Dihedral(_lmp), k(nullptr), phi0(nullptr)
 {
-  k = nullptr;
-  phi0 = nullptr;
   writedata = 1;
   born_matrix_enable = 1;
 }
@@ -309,7 +308,7 @@ void DihedralCosineSquaredRestricted::write_data(FILE *fp)
 /* ---------------------------------------------------------------------- */
 
 void DihedralCosineSquaredRestricted::born_matrix(int nd, int i1, int i2, int i3, int i4,
-                             double &du, double &du2)
+                                                  double &du, double &du2)
 {
   double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z, vb2xm, vb2ym, vb2zm;
   double sb1, sb3, rb1, rb3, c0, b1mag2, b1mag, b2mag2;
@@ -391,7 +390,7 @@ void DihedralCosineSquaredRestricted::born_matrix(int nd, int i1, int i2, int i3
 
   du = 2 * k[type] * (c - p0) * (1.0 - c * p0) / (sq_sin * sq_sin);
 
-  double numerator = 2.0 * p0 * c * c * c - 3.0 * (p0 * p0 + 1) * c * c  + 6 * p0 * c - p0 * p0 - 1 ;
+  double numerator = 2.0 * p0 * c * c * c - 3.0 * (p0 * p0 + 1) * c * c + 6 * p0 * c - p0 * p0 - 1;
   double denominator = sq_sin * sq_sin * sq_sin;
 
   du2 = 2 * k[type] * numerator / denominator;

From b5c5b8ea8d3c843cb89bbe7a6eacaf5d25568a74 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 13 Apr 2024 11:43:00 -0400
Subject: [PATCH 118/149] remove dead code and related comment

---
 src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.cpp | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.cpp b/src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.cpp
index c5e1c36233..5b2feb6897 100644
--- a/src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.cpp
@@ -59,7 +59,7 @@ void DihedralCosineSquaredRestricted::compute(int eflag, int vflag)
   double edihedral, f1[3], f2[3], f3[3], f4[3];
   double sb1, sb2, sb3, rb1, rb3, c0, b1mag2, b1mag, b2mag2;
   double b2mag, b3mag2, b3mag, ctmp, r12c1, c1mag, r12c2;
-  double c2mag, sc1, sc2, s1, s12, c, p, pd, a, a11, a22;
+  double c2mag, sc1, sc2, s1, s12, c, pd, a, a11, a22;
   double a33, a12, a13, a23, sx2, sy2, sz2;
   double s2, sin2;
 
@@ -155,8 +155,6 @@ void DihedralCosineSquaredRestricted::compute(int eflag, int vflag)
     if (c < -1.0) c = -1.0;
 
     // force & energy
-    // p = sum (i=1,5) a_i * c**(i-1)
-    // pd = dp/dc
 
     double p0 = cos(phi0[type]);
     double sq_sin = 1.0 - c * c;

From 5af3626cf71f3c1203738d8d2bdb787df551b4d4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 13 Apr 2024 11:43:30 -0400
Subject: [PATCH 119/149] adjust test coeffs to be numerically stable

---
 .../dihedral-cosine_squared_restricted.yaml   | 92 +++++++++----------
 1 file changed, 46 insertions(+), 46 deletions(-)

diff --git a/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml b/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml
index 4450b91a7f..f67a093017 100644
--- a/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml
+++ b/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 7 Feb 2024
-tags:
-date_generated: Fri Mar 29 21:14:05 2024
+tags: 
+date_generated: Sat Apr 13 11:41:16 2024
 epsilon: 2.5e-13
 skip_tests:
 prerequisites: ! |
@@ -12,34 +12,34 @@ post_commands: ! ""
 input_file: in.fourmol
 dihedral_style: cosine/squared/restricted
 dihedral_coeff: ! |
-  1  75.0 10.0
-  2  45.0 20.0
-  3  56.0 -10.0
-  4  23.0 0.0
-  5  19.0 45.0
+  1  17.0 10.0
+  2  14.0 20.0
+  3  15.0 -10.0
+  4  12.0 0.0
+  5  11.0 45.0
 extract: ! ""
 natoms: 29
-init_energy: 36908.1610048714
+init_energy: 10643.96352037142
 init_stress: ! |2-
-   3.0101299222939801e+04  2.1677721070458752e+04 -5.1779020293403941e+04  3.8640823999452041e+04  6.0769473276751414e+03 -3.0541276950765048e+04
+   8.2655807554971598e+03  6.2324906154519340e+03 -1.4498071370948830e+04  1.0953420376656040e+04  1.1057094124317168e+03 -8.3313158421382595e+03
 init_forces: ! |2
-    1 -1.1212609332116830e+04  5.8417219112185267e+03 -5.6192452564667483e+03
-    2  8.7664785439715488e+03 -4.5269136249203239e+03  4.2831776676246027e+03
-    3 -3.1676761123164871e+05 -3.3324763139557187e+05  5.1966933831591945e+04
-    4 -1.3258131777796493e+03 -2.0415412803073025e+03  1.0619604263923513e+03
-    5  8.0416561194770056e+03 -3.7466790106956332e+03  4.4731034711226590e+02
-    6  1.6253834743179622e+05  2.0639850448880228e+05  8.9008421987725196e+03
-    7  2.1705408957524793e+04  2.3288690259695482e+04 -3.8198165733818960e+03
-    8  5.6962075388172222e+05  5.4884478640765324e+05 -1.7410488593890279e+05
-    9  2.5533848878564138e+04  2.0797945295347614e+04 -1.0831809793796205e+04
-   10 -4.5643208925098256e+05 -4.5220600890026835e+05  1.2461759811417361e+05
-   11 -5.2901972083976025e+03 -4.8878948635053903e+03  4.2805657718054845e+03
-   12 -2.5646356571523995e+02 -7.1440402004811165e+02 -1.4173235490202960e+03
-   13  3.1148719518915806e+02  7.1600086633644457e+02  1.5027689115194278e+03
-   14  1.4809443789874109e+02 -2.0607703730200043e+02 -7.3276042950575359e+01
-   15 -2.1827758512032665e+02  7.3897975275623097e+01 -2.2330682264235097e+02
-   16 -4.5254804800865022e+03 -3.8608646599494418e+03 -8.6880143170330052e+02
-   17 -6.3753361429633537e+02 -5.2353241176074425e+02 -1.0269186012798902e+02
+    1 -2.9998360221989606e+03  1.5614240759467791e+03 -1.4993484270227148e+03
+    2  2.3464901141409141e+03 -1.2117018270409203e+03  1.1464619463537790e+03
+    3 -8.4367569419635300e+04 -8.8610214478341717e+04  1.3641091254798606e+04
+    4 -7.7728947837396186e+02 -1.1834661410404278e+03  6.2790819006201627e+02
+    5  1.9271341641256136e+03 -1.1638057759737167e+03  2.7159431719235641e+01
+    6  4.4134274351326589e+04  5.5926488430371595e+04  2.3644507487725932e+03
+    7  5.6253242167919998e+03  6.0326849037643433e+03 -9.8937413117578353e+02
+    8  1.5398571438042008e+05  1.4826543321068442e+05 -4.6786535127649200e+04
+    9  5.2872438366384667e+03  3.9367087924112984e+03 -2.1528982310842534e+03
+   10 -1.2076914217812811e+05 -1.1928499037053883e+05  3.1759537647021025e+04
+   11 -2.7869283077129630e+03 -2.7624462832092408e+03  2.3692905638286411e+03
+   12 -1.7137278451679694e+02 -4.0643861446907772e+02 -8.4482327773661689e+02
+   13  1.8033469195161777e+02  4.1452681735267817e+02  8.7002410666914204e+02
+   14  1.0785063285146067e+02 -1.5007679697175007e+02 -5.3363703034369962e+01
+   15 -1.2637123349071543e+02  4.2783038317466065e+01 -1.2928289731925594e+02
+   16 -1.3974766748247812e+03 -1.2440022591573602e+03 -3.1834363647575998e+02
+   17 -1.9838028936516241e+02 -1.6290672210557804e+02 -3.1954457727099452e+01
    18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
@@ -52,27 +52,27 @@ init_forces: ! |2
    27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-run_energy: 4327.91957872511
-run_stress: ! |-
-  -5.3070892468897193e+02 -3.2990024770566679e+03  3.8297114017456433e+03  5.6409783421502584e+02  2.2818743476836330e+03 -1.0940810091156741e+03
+run_energy: 4829.55350497352
+run_stress: ! |2-
+   3.3195623927709175e+03  3.0229558326855845e+03 -6.3425182254565516e+03  4.3274493033758445e+03  3.3064220676415192e+02 -1.1283617668722684e+03
 run_forces: ! |2
-    1  9.1894345132691114e+02 -5.8573176040200462e+02  2.4547749834010583e+03
-    2  1.0181826146463668e+03 -4.4295285156870364e+02  8.6156680112553761e+02
-    3 -6.0812395844290577e+03 -9.1671507580715263e+02 -6.0174500247421875e+03
-    4 -3.6418329789903126e+01 -1.9362412741445829e+02 -7.9934231729582947e+01
-    5  1.9051807035665288e+03  1.0891079663826604e+03  1.7905928860020566e+01
-    6  7.9170894129839517e+00 -6.1816892217216935e+02  1.7583307674944345e+02
-    7  8.2602147982255497e+02  1.2880291235001744e+03  7.2096838226042007e+02
-    8  1.4831568342537450e+03  4.0004165399809216e+02  2.2150881389226515e+03
-    9  3.7235052356592647e+01  3.1705993574779953e+01 -1.1046703673189224e+02
-   10  3.2047769341358514e+02 -1.9042327559422961e+03  3.8393166201836812e+03
-   11 -3.0429869852577349e+02  2.0359489212056499e+01  4.7590301671199785e+02
-   12  6.1606659483937460e+02 -7.4272077248650530e+03  1.7480991816747170e+04
-   13  7.8491729932141965e+00  2.5682494680276477e+01 -8.8701786408774041e+01
-   14  1.4235273131080635e+02 -1.5818901144321154e+02  1.5958096579399026e+01
-   15 -3.2385071321515306e+02  7.7005431686947522e+03 -1.9149569143849869e+04
-   16 -5.4231654863974131e+02  1.6951379558799342e+03 -2.8187238769902415e+03
-   17  4.7404566569654607e+00 -3.7856163076774791e+00  6.5392389111684714e+00
+    1 -1.6686851537334303e+03  9.1157319328820222e+02 -8.8504748962571853e+02
+    2  1.2605943337473971e+03 -6.8570419879992460e+02  6.5988055106439663e+02
+    3 -2.4907715351961961e+03  1.5938154791899667e+03 -4.0018442338176410e+03
+    4 -3.9608971224931270e+03 -6.6732751207320443e+03  2.0299175931026020e+03
+    5  6.9745717717678440e+02 -1.1129862611363344e+03 -1.9316966111163129e+02
+    6 -9.8181046153612078e+03 -1.0177815528067989e+04  6.1127410299948697e+03
+    7  5.2268917470447668e+03  6.8715264070828716e+03 -1.6421183728373735e+03
+    8  2.4089311767862888e+04  2.3281334463282841e+04 -2.9014860835053078e+03
+    9  1.8251257887454533e+03  5.6771778492275894e+02 -8.4486828193101837e+02
+   10 -8.7189544342799436e+03 -8.9637840944091586e+03  2.1674670163757610e+03
+   11 -6.1742160434459652e+02 -5.4300765195316922e+02  8.4050088549381860e+02
+   12 -1.6333025955329197e+02 -2.0286364513967663e+02 -5.7218852607845849e+02
+   13  1.1676829617621111e+02  2.8391630256639763e+02  6.2310026378133114e+02
+   14  1.2782423911823358e+02 -1.7234482742516084e+02 -6.2457926948088009e+01
+   15 -1.0593900405480906e+02  3.6959553351961858e+01 -1.1139986642128649e+02
+   16 -5.7436221922065306e+03 -4.9695083643645858e+03 -1.2100596896535424e+03
+   17 -5.6247428648599033e+01 -4.5553491656954620e+01 -8.9672078827135397e+00
    18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00

From db1598fb084890876cd6d6ba10b9dc9deb260465 Mon Sep 17 00:00:00 2001
From: yuhldr <yuhldr@qq.com>
Date: Sun, 14 Apr 2024 17:02:23 +0800
Subject: [PATCH 120/149] pylammps: fix get atom.mass by  atom.type

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

diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index c693b7d565..05d6d577b9 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -196,7 +196,7 @@ class Atom(object):
 
     :type: float
     """
-    return self.get("mass", self.index)
+    return self.get("mass", self.type)
 
   @property
   def radius(self):

From cc721816df987da04f4f5c3e0522362094e5433d Mon Sep 17 00:00:00 2001
From: yuhldr <yuhldr@qq.com>
Date: Sun, 14 Apr 2024 17:17:36 +0800
Subject: [PATCH 121/149] pylammps: append_cmd_history

---
 python/lammps/pylammps.py | 12 ++++++++++++
 1 file changed, 12 insertions(+)

diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index 05d6d577b9..b691129e72 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -532,6 +532,18 @@ class PyLammps(object):
     """
     self._cmd_history = []
 
+
+  def append_cmd_history(self, cmd):
+    """
+    Commands will be recorded but not execute
+    
+    Add `run steps` only to the command history, but do not execute the run command.
+    Convenient batch create Lammps script files, use
+    :py:meth:`PyLammps.write_script()`.
+    """
+    self._cmd_history.append(cmd)
+
+
   def command(self, cmd):
     """
     Execute LAMMPS command

From 18d45d1ff0bbf5491d62db627cca0c549837227c Mon Sep 17 00:00:00 2001
From: yuhldr <yuhldr@qq.com>
Date: Sun, 14 Apr 2024 17:02:23 +0800
Subject: [PATCH 122/149] pylammps: fix get atom.mass by  atom.type

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

diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index c693b7d565..05d6d577b9 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -196,7 +196,7 @@ class Atom(object):
 
     :type: float
     """
-    return self.get("mass", self.index)
+    return self.get("mass", self.type)
 
   @property
   def radius(self):

From 962219a446b3e78c636a694f40f2938bbdf076ff Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 14 Apr 2024 18:20:19 -0400
Subject: [PATCH 123/149] make PyLammps mass property compatible with per-atom
 masses.

---
 python/lammps/pylammps.py | 16 ++++++++++++++--
 1 file changed, 14 insertions(+), 2 deletions(-)

diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index 05d6d577b9..b959cf7d65 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -192,11 +192,23 @@ class Atom(object):
   @property
   def mass(self):
     """
-    Return the atom mass
+    Return the atom mass as a per-atom property.
+    This returns either the per-type mass or the per-atom
+    mass (AKA 'rmass') depending on what is available with
+    preference for the per-atom mass.
+
+    .. versionchanged:: TBD
+
+       Support both per-type and per-atom masses. With
+       per-type return "mass[type[i]]" else return "rmass[i]".
+       Per-atom mass is preferred if available.
 
     :type: float
     """
-    return self.get("mass", self.type)
+    if self._pylmp.lmp.extract_setting('rmass_flag'):
+      return self.get("rmass", self.index)
+    else:
+      return self.get("mass", self.type)
 
   @property
   def radius(self):

From 90c8c3c551733f3328f6065a7f0752965c7a3bda Mon Sep 17 00:00:00 2001
From: yuh <yuhldr@qq.com>
Date: Mon, 15 Apr 2024 08:59:02 +0800
Subject: [PATCH 124/149] doc: py:meth:PyLammps.append_cmd_history()

Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
---
 python/lammps/pylammps.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index b691129e72..a4f2324241 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -535,7 +535,7 @@ class PyLammps(object):
 
   def append_cmd_history(self, cmd):
     """
-    Commands will be recorded but not execute
+    Commands will be added to the command history but not executed.
     
     Add `run steps` only to the command history, but do not execute the run command.
     Convenient batch create Lammps script files, use

From bad5fcc9c4791b3dcfcb19f044cbb9106ba0d1af Mon Sep 17 00:00:00 2001
From: yuh <yuhldr@qq.com>
Date: Mon, 15 Apr 2024 09:00:05 +0800
Subject: [PATCH 125/149] doc: 2 py:meth:PyLammps.append_cmd_history()

Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
---
 python/lammps/pylammps.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index a4f2324241..e042cd3d56 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -537,7 +537,7 @@ class PyLammps(object):
     """
     Commands will be added to the command history but not executed.
     
-    Add `run steps` only to the command history, but do not execute the run command.
+    Add `commands` only to the command history, but do not execute them, so that you can
     Convenient batch create Lammps script files, use
     :py:meth:`PyLammps.write_script()`.
     """

From f6992c0d3499f32e5711f6db7e22e3f6ea50916d Mon Sep 17 00:00:00 2001
From: yuh <yuhldr@qq.com>
Date: Mon, 15 Apr 2024 09:00:24 +0800
Subject: [PATCH 126/149] doc: 3 py:meth:PyLammps.append_cmd_history()

Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
---
 python/lammps/pylammps.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index e042cd3d56..03cdbecbe2 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -538,7 +538,7 @@ class PyLammps(object):
     Commands will be added to the command history but not executed.
     
     Add `commands` only to the command history, but do not execute them, so that you can
-    Convenient batch create Lammps script files, use
+    conveniently create Lammps input files, using
     :py:meth:`PyLammps.write_script()`.
     """
     self._cmd_history.append(cmd)

From e4a7b193aa67f02b58859ad2caac88929d12588d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 14 Apr 2024 21:11:03 -0400
Subject: [PATCH 127/149] whitespace

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

diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index 03cdbecbe2..24c49d8f12 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -536,7 +536,7 @@ class PyLammps(object):
   def append_cmd_history(self, cmd):
     """
     Commands will be added to the command history but not executed.
-    
+
     Add `commands` only to the command history, but do not execute them, so that you can
     conveniently create Lammps input files, using
     :py:meth:`PyLammps.write_script()`.

From a9b9f7f2c7835e97d4c75b8f3706878aad94e2c2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 15 Apr 2024 01:45:05 -0400
Subject: [PATCH 128/149] correct fix ttm/mod example input

---
 examples/ttm/Si.ttm_mod                       |  4 +-
 ...tm.mod.g++.1 => log.15Apr24.ttm.mod.g++.1} | 43 ++++++++++---------
 ...tm.mod.g++.4 => log.15Apr24.ttm.mod.g++.4} | 42 +++++++++---------
 3 files changed, 45 insertions(+), 44 deletions(-)
 rename examples/ttm/{log.18May23.ttm.mod.g++.1 => log.15Apr24.ttm.mod.g++.1} (66%)
 rename examples/ttm/{log.18May23.ttm.mod.g++.4 => log.15Apr24.ttm.mod.g++.4} (65%)

diff --git a/examples/ttm/Si.ttm_mod b/examples/ttm/Si.ttm_mod
index 6e047857ff..ad407352e7 100644
--- a/examples/ttm/Si.ttm_mod
+++ b/examples/ttm/Si.ttm_mod
@@ -17,9 +17,9 @@ rho_e, electrons/volume units
 D_e, length^2/time units
 20000
 gamma_p, mass/time units
-39.235
-gamma_s, mass/time units
 24.443
+gamma_s, mass/time units
+39.235
 v_0, length/time units
 79.76
 I_0, energy/(time*length^2) units
diff --git a/examples/ttm/log.18May23.ttm.mod.g++.1 b/examples/ttm/log.15Apr24.ttm.mod.g++.1
similarity index 66%
rename from examples/ttm/log.18May23.ttm.mod.g++.1
rename to examples/ttm/log.15Apr24.ttm.mod.g++.1
index b97e8ab0ea..4b4f88b2a2 100644
--- a/examples/ttm/log.18May23.ttm.mod.g++.1
+++ b/examples/ttm/log.15Apr24.ttm.mod.g++.1
@@ -1,4 +1,5 @@
-LAMMPS (28 Mar 2023 - Development)
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-394-g03ab36a37d)
+  using 1 OpenMP thread(s) per MPI task
 units           metal
 atom_style      atomic
 boundary        p p p
@@ -13,7 +14,7 @@ mass 1 28.0855
 create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1
 Created 8000 atoms
   using lattice units in orthogonal box = (0 0 0) to (54.309 54.309 54.309)
-  create_atoms CPU = 0.002 seconds
+  create_atoms CPU = 0.001 seconds
 
 pair_style      sw
 pair_coeff      * * Si.sw Si
@@ -79,30 +80,30 @@ Neighbor list info ...
 Per MPI rank memory allocation (min/avg/max) = 4.433 | 4.433 | 4.433 Mbytes
    Step          Temp          TotEng      f_twotemp[1]   f_twotemp[2] 
          0                     0   -34692.79996100604   -52.79390940511979                    0
-       100     2.004897156140836   -34690.27961013186    -55.3499730543189  0.01301140393178352
-       200     2.837118035232607   -34687.74741132015   -57.93445748841876  0.02696025968760173
-       300     4.263087164947482   -34684.98084093686   -60.75945453846793  0.02175636603841567
-       400     5.568003854939066   -34682.25271040963   -63.56896518300499  0.03000618483472749
-       500     6.225602451570786   -34679.49948952029   -66.40897551884574  0.02768827702656703
-       600     7.608847536264781   -34676.69728436362   -69.32060611557282  0.05579466731854091
-       700     9.049471241531297   -34674.00093206036   -72.10055094219462 0.004335980559879032
-       800     9.826796099683211   -34671.27720242751   -74.95010610862134  0.02371649678091515
-       900      11.8609224958918   -34668.35091308811   -77.98544170794545 0.004658649791374908
-      1000     13.88037467640968   -34665.35025858006   -81.16445160194111  0.07684078334464743
-Loop time of 2.48942 on 1 procs for 1000 steps with 8000 atoms
+       100     1.255921182965094   -34691.22889627319   -54.38067722556279 0.004868249873095404
+       200     1.858362347834853    -34689.5405389424   -56.09419523244324  0.01649190747838086
+       300     2.581575104085017    -34687.9650112138   -57.69350558275053  0.01683584513983131
+       400      3.47533128765632    -34686.2796683925   -59.40465113478642 0.005727647825729662
+       500     4.080137293185865   -34684.25857873315   -61.46449138661911 0.005828121949923951
+       600     4.816104423494803   -34682.51412688349   -63.25804498666959  0.02397283419020746
+       700     5.937291156573137   -34680.64941595491   -65.17152689673857  0.02604017750117964
+       800     6.487028971399661   -34678.87151939966   -66.99420300650799 0.009720189851817886
+       900     7.461479797687167   -34677.29259652842   -68.63442522233655  0.02576822683306545
+      1000     8.696444335455215   -34675.39247806347   -70.59264558122587   0.0147252863003017
+Loop time of 5.11497 on 1 procs for 1000 steps with 8000 atoms
 
-Performance: 3.471 ns/day, 6.915 hours/ns, 401.700 timesteps/s, 3.214 Matom-step/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 1.689 ns/day, 14.208 hours/ns, 195.505 timesteps/s, 1.564 Matom-step/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.126      | 2.126      | 2.126      |   0.0 | 85.40
+Pair    | 4.3498     | 4.3498     | 4.3498     |   0.0 | 85.04
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.016147   | 0.016147   | 0.016147   |   0.0 |  0.65
-Output  | 0.0013116  | 0.0013116  | 0.0013116  |   0.0 |  0.05
-Modify  | 0.33864    | 0.33864    | 0.33864    |   0.0 | 13.60
-Other   |            | 0.007318   |            |       |  0.29
+Comm    | 0.037981   | 0.037981   | 0.037981   |   0.0 |  0.74
+Output  | 0.0025641  | 0.0025641  | 0.0025641  |   0.0 |  0.05
+Modify  | 0.71279    | 0.71279    | 0.71279    |   0.0 | 13.94
+Other   |            | 0.01179    |            |       |  0.23
 
 Nlocal:           8000 ave        8000 max        8000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -117,4 +118,4 @@ Total # of neighbors = 272000
 Ave neighs/atom = 34
 Neighbor list builds = 0
 Dangerous builds = 0
-Total wall time: 0:00:02
+Total wall time: 0:00:05
diff --git a/examples/ttm/log.18May23.ttm.mod.g++.4 b/examples/ttm/log.15Apr24.ttm.mod.g++.4
similarity index 65%
rename from examples/ttm/log.18May23.ttm.mod.g++.4
rename to examples/ttm/log.15Apr24.ttm.mod.g++.4
index ea675c8594..231a9af2c9 100644
--- a/examples/ttm/log.18May23.ttm.mod.g++.4
+++ b/examples/ttm/log.15Apr24.ttm.mod.g++.4
@@ -1,5 +1,5 @@
-LAMMPS (28 Mar 2023 - Development)
-WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:531)
+LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-394-g03ab36a37d)
+  using 1 OpenMP thread(s) per MPI task
 units           metal
 atom_style      atomic
 boundary        p p p
@@ -14,7 +14,7 @@ mass 1 28.0855
 create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1
 Created 8000 atoms
   using lattice units in orthogonal box = (0 0 0) to (54.309 54.309 54.309)
-  create_atoms CPU = 0.001 seconds
+  create_atoms CPU = 0.002 seconds
 
 pair_style      sw
 pair_coeff      * * Si.sw Si
@@ -80,30 +80,30 @@ Neighbor list info ...
 Per MPI rank memory allocation (min/avg/max) = 3.436 | 3.436 | 3.436 Mbytes
    Step          Temp          TotEng      f_twotemp[1]   f_twotemp[2] 
          0                     0   -34692.79996100361   -52.79390940511979                    0
-       100     1.852689977101411   -34690.49204900486   -55.14271612882064  0.02726188676577098
-       200     2.735750477179192   -34688.11139028054   -57.57110998717798  0.03387986355513584
-       300     3.931848271449558   -34685.54667417785   -60.18684521127231  0.02261256315262403
-       400     5.462009198576365   -34682.74455105668   -63.05420336037233 0.002402241637719578
-       500     6.267811692893873   -34679.96493887379   -65.93304222280051  0.02448378880218699
-       600      7.21148216150661   -34677.41455784726   -68.58391420045926  0.04114045759945374
-       700      8.84660534187052   -34674.40610468235   -71.68798344296859  0.02372984027434538
-       800      10.1748456457686   -34671.08749605772   -75.11943618276216 0.007538225788030307
-       900     11.27479036162859    -34668.4118066423   -77.92921692176756  0.02537529314475071
-      1000     13.26881394868076   -34665.56617589539   -80.91544540266317  0.03112665440209921
-Loop time of 0.995347 on 4 procs for 1000 steps with 8000 atoms
+       100      1.20337355884597   -34691.30677367127   -54.30747356568817  0.01557346850238741
+       200     1.709631732825883   -34689.83859944795    -55.7982356998371  0.02508386983502213
+       300     2.488524478071323   -34688.26307995134    -57.3977272154369  0.02664346353990833
+       400      3.38535890366476   -34686.51395648598   -59.17547816947624  0.02164200191836632
+       500     3.838163353802383   -34684.79466673204   -60.92228950760077 0.005860499116196545
+       600     4.675913079756001   -34683.03448988724   -62.72423959707044   0.0106700119158327
+       700     5.637185532827328   -34681.25888274477    -64.5491928842093  0.01568536325219336
+       800     6.316986413957468   -34679.29231578312   -66.57005328290739  0.02035373879569394
+       900     7.211479047111087   -34677.61236020172   -68.30976417874265  0.03239086895076279
+      1000     8.431725106300505   -34675.81097854214     -70.161139196977  0.01219385884660358
+Loop time of 1.73439 on 4 procs for 1000 steps with 8000 atoms
 
-Performance: 8.680 ns/day, 2.765 hours/ns, 1004.675 timesteps/s, 8.037 Matom-step/s
-97.9% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 4.982 ns/day, 4.818 hours/ns, 576.572 timesteps/s, 4.613 Matom-step/s
+99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.65351    | 0.6616     | 0.66783    |   0.8 | 66.47
+Pair    | 1.127      | 1.1392     | 1.1511     |   1.0 | 65.68
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.041606   | 0.048314   | 0.056589   |   2.9 |  4.85
-Output  | 0.0014609  | 0.0014742  | 0.0014968  |   0.0 |  0.15
-Modify  | 0.27934    | 0.28016    | 0.28089    |   0.1 | 28.15
-Other   |            | 0.003798   |            |       |  0.38
+Comm    | 0.068488   | 0.082304   | 0.094797   |   4.1 |  4.75
+Output  | 0.0024745  | 0.0025221  | 0.0025705  |   0.1 |  0.15
+Modify  | 0.50194    | 0.50329    | 0.50522    |   0.2 | 29.02
+Other   |            | 0.007117   |            |       |  0.41
 
 Nlocal:           2000 ave        2000 max        2000 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

From 3a94e4df2d2e981a1e4fd957947d16d8d5a85075 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 15 Apr 2024 02:50:16 -0400
Subject: [PATCH 129/149] print single warning when some rho[i] exceeded rhomax
 of the current EAM potential

---
 doc/src/pair_eam.rst         | 14 ++++++++++++++
 src/INTEL/pair_eam_intel.cpp | 18 +++++++++++++++---
 src/MANYBODY/pair_eam.cpp    | 18 +++++++++++++++++-
 src/MANYBODY/pair_eam.h      |  3 ++-
 src/OPENMP/pair_eam_omp.cpp  | 17 ++++++++++++++++-
 src/OPT/pair_eam_opt.cpp     | 17 ++++++++++++++++-
 6 files changed, 80 insertions(+), 7 deletions(-)

diff --git a/doc/src/pair_eam.rst b/doc/src/pair_eam.rst
index 654f49c166..bb6a01eabf 100644
--- a/doc/src/pair_eam.rst
+++ b/doc/src/pair_eam.rst
@@ -140,6 +140,20 @@ The OpenKIM Project at
 provides EAM potentials that can be used directly in LAMMPS with the
 :doc:`kim command <kim_commands>` interface.
 
+.. warning::
+
+   The EAM potential files tabulate the embedding energy as a function
+   of the local electron density :math:`\rho`.  When atoms get too
+   close, this electron density may exceed the range for which the
+   embedding energy was tabulated for.  For simplicity and to avoid
+   errors during equilibration of randomized geometries, LAMMPS will
+   assume a linearly increasing embedding energy for electron densities
+   beyond the maximum tabulated value.  This usually means that the EAM
+   model is not a good model for the kind of system under investigation.
+   LAMMPS will print a single warning when this happens.  It may be
+   harmless at the beginning of an equilibration but would be a big
+   concern for accuracy if it happens during production runs.
+
 ----------
 
 For style *eam*, potential values are read from a file that is in the
diff --git a/src/INTEL/pair_eam_intel.cpp b/src/INTEL/pair_eam_intel.cpp
index bd78c3239d..4fd527858e 100644
--- a/src/INTEL/pair_eam_intel.cpp
+++ b/src/INTEL/pair_eam_intel.cpp
@@ -234,7 +234,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
   const int istride = fc.rhor_istride();
   const int jstride = fc.rhor_jstride();
   const int fstride = fc.frho_stride();
-
+  int beyond_rhomax = 0;
   {
     #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
     *timer_compute = MIC_Wtime();
@@ -453,7 +453,10 @@ void PairEAMIntel::eval(const int offload, const int vflag,
         if (EFLAG) {
           flt_t phi = ((frho_spline_e[ioff].a*p + frho_spline_e[ioff].b)*p +
                        frho_spline_e[ioff].c)*p + frho_spline_e[ioff].d;
-          if (rho[i] > frhomax) phi += fp_f[i] * (rho[i]-frhomax);
+          if (rho[i] > frhomax) {
+            phi += fp_f[i] * (rho[i]-frhomax);
+            beyond_rhomax = 1;
+          }
           if (!ONETYPE) {
             const int ptr_off=itype*ntypes + itype;
             oscale = scale_f[ptr_off];
@@ -653,6 +656,16 @@ void PairEAMIntel::eval(const int offload, const int vflag,
   else
     fix->stop_watch(TIME_HOST_PAIR);
 
+  if (EFLAG && (exceeded_rhomax >= 0)) {
+    MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
+    if (exceeded_rhomax > 0) {
+      if (comm->me == 0)
+        error->warning(FLERR, "Local rho[i] exceeded rhomax of EAM potential table. "
+                       "Computed embedding term is unreliable.");
+      exceeded_rhomax = -1;
+    }
+  }
+
   if (EFLAG || vflag)
     fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
   else
@@ -849,4 +862,3 @@ void PairEAMIntel::unpack_forward_comm(int n, int first, double *buf,
   last = first + n;
   for (i = first; i < last; i++) fp_f[i] = buf[m++];
 }
-
diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp
index 669a5cadbb..78690d38bf 100644
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@@ -43,6 +43,7 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
   unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
 
   nmax = 0;
+  exceeded_rhomax = 0;
   rho = nullptr;
   fp = nullptr;
   numforce = nullptr;
@@ -145,6 +146,7 @@ void PairEAM::compute(int eflag, int vflag)
   double *coeff;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
+  int beyond_rhomax = 0;
   evdwl = 0.0;
   ev_init(eflag,vflag);
 
@@ -237,7 +239,9 @@ void PairEAM::compute(int eflag, int vflag)
     fp[i] = (coeff[0]*p + coeff[1])*p + coeff[2];
     if (eflag) {
       phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
-      if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
+      if (rho[i] > rhomax) {
+        phi += fp[i] * (rho[i]-rhomax);
+      }
       phi *= scale[type[i]][type[i]];
       if (eflag_global) eng_vdwl += phi;
       if (eflag_atom) eatom[i] += phi;
@@ -322,6 +326,16 @@ void PairEAM::compute(int eflag, int vflag)
     }
   }
 
+  if (eflag && (exceeded_rhomax >= 0)) {
+    MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
+    if (exceeded_rhomax > 0) {
+      if (comm->me == 0)
+        error->warning(FLERR, "Local rho[i] exceeded rhomax of EAM potential table. "
+                       "Computed embedding term is unreliable.");
+      exceeded_rhomax = -1;
+    }
+  }
+
   if (vflag_fdotr) virial_fdotr_compute();
 }
 
@@ -424,6 +438,8 @@ void PairEAM::init_style()
 
   neighbor->add_request(this);
   embedstep = -1;
+
+  exceeded_rhomax = 0;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h
index 67bbde570d..7ecc2ce0df 100644
--- a/src/MANYBODY/pair_eam.h
+++ b/src/MANYBODY/pair_eam.h
@@ -63,7 +63,8 @@ class PairEAM : public Pair {
   void swap_eam(double *, double **) override;
 
  protected:
-  int nmax;    // allocated size of per-atom arrays
+  int nmax;               // allocated size of per-atom arrays
+  int exceeded_rhomax;    // 0 or 1 when rho[i] exceeded rhomax, -1 when not to check
   double cutforcesq;
   double **scale;
   bigint embedstep;    // timestep, the embedding term was computed
diff --git a/src/OPENMP/pair_eam_omp.cpp b/src/OPENMP/pair_eam_omp.cpp
index e99fbedbb7..57aff9ea3a 100644
--- a/src/OPENMP/pair_eam_omp.cpp
+++ b/src/OPENMP/pair_eam_omp.cpp
@@ -17,6 +17,7 @@
 
 #include "atom.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
 #include "memory.h"
 #include "neigh_list.h"
@@ -102,6 +103,7 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
   double *coeff;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
+  int beyond_rhomax = 0;
   evdwl = 0.0;
 
   const auto * _noalias const x = (dbl3_t *) atom->x[0];
@@ -203,7 +205,10 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
     fp[i] = (coeff[0]*p + coeff[1])*p + coeff[2];
     if (EFLAG) {
       phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
-      if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
+      if (rho[i] > rhomax) {
+        phi += fp[i] * (rho[i]-rhomax);
+        beyond_rhomax = 1;
+      }
       e_tally_thr(this, i, i, nlocal, NEWTON_PAIR, scale[type[i]][type[i]]*phi, 0.0, thr);
     }
   }
@@ -298,6 +303,16 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
     f[i].y += fytmp;
     f[i].z += fztmp;
   }
+
+  if (EFLAG && (exceeded_rhomax >= 0)) {
+    MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
+    if (exceeded_rhomax > 0) {
+      if (comm->me == 0)
+        error->warning(FLERR, "Local rho[i] exceeded rhomax of EAM potential table. "
+                       "Computed embedding term is unreliable.");
+      exceeded_rhomax = -1;
+    }
+  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/OPT/pair_eam_opt.cpp b/src/OPT/pair_eam_opt.cpp
index 0560b0693a..6b4f1063e2 100644
--- a/src/OPT/pair_eam_opt.cpp
+++ b/src/OPT/pair_eam_opt.cpp
@@ -23,6 +23,7 @@
 
 #include "atom.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
 #include "memory.h"
 #include "neigh_list.h"
@@ -118,6 +119,7 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairEAMOpt::eval()
 
   int ntypes = atom->ntypes;
   int ntypes2 = ntypes * ntypes;
+  int beyond_rhomax = 0;
 
   auto *_noalias fast_alpha =
       (fast_alpha_t *) malloc((size_t) ntypes2 * (nr + 1) * sizeof(fast_alpha_t));
@@ -251,7 +253,10 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairEAMOpt::eval()
     fp[i] = (coeff[0] * p + coeff[1]) * p + coeff[2];
     if (EFLAG) {
       double phi = ((coeff[3] * p + coeff[4]) * p + coeff[5]) * p + coeff[6];
-      if (rho[i] > rhomax) phi += fp[i] * (rho[i] - rhomax);
+      if (rho[i] > rhomax) {
+        phi += fp[i] * (rho[i] - rhomax);
+        beyond_rhomax = 1;
+      }
       phi *= scale[type[i]][type[i]];
       if (eflag_global) eng_vdwl += phi;
       if (eflag_atom) eatom[i] += phi;
@@ -361,5 +366,15 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairEAMOpt::eval()
   free(fast_gamma);
   fast_gamma = nullptr;
 
+  if (EFLAG && (exceeded_rhomax >= 0)) {
+    MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
+    if (exceeded_rhomax > 0) {
+      if (comm->me == 0)
+        error->warning(FLERR, "Local rho[i] exceeded rhomax of EAM potential table. "
+                       "Computed embedding term is unreliable.");
+      exceeded_rhomax = -1;
+    }
+  }
+
   if (vflag_fdotr) virial_fdotr_compute();
 }

From b2fded39332a1f009dfdac487a06ecf6fe6de19c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 15 Apr 2024 11:24:54 -0400
Subject: [PATCH 130/149] restore missing line

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

diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp
index 78690d38bf..fdbedf6804 100644
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@@ -241,6 +241,7 @@ void PairEAM::compute(int eflag, int vflag)
       phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
       if (rho[i] > rhomax) {
         phi += fp[i] * (rho[i]-rhomax);
+        beyond_rhomax = 1;
       }
       phi *= scale[type[i]][type[i]];
       if (eflag_global) eng_vdwl += phi;

From 16e5fce31e2dca5fc9a0a63f199206a36a421b9d Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Mon, 15 Apr 2024 17:24:47 -0600
Subject: [PATCH 131/149] adjust error messaging for rho[i] > rhomax in EAM

---
 src/MANYBODY/pair_eam.cpp | 14 +++++++-------
 src/MANYBODY/pair_eam.h   |  6 ++++--
 2 files changed, 11 insertions(+), 9 deletions(-)

diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp
index fdbedf6804..8ea4efe868 100644
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@@ -43,7 +43,6 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
   unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
 
   nmax = 0;
-  exceeded_rhomax = 0;
   rho = nullptr;
   fp = nullptr;
   numforce = nullptr;
@@ -146,10 +145,11 @@ void PairEAM::compute(int eflag, int vflag)
   double *coeff;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
-  int beyond_rhomax = 0;
   evdwl = 0.0;
   ev_init(eflag,vflag);
 
+  int beyond_rhomax = 0;
+  
   // grow energy and fp arrays if necessary
   // need to be atom->nmax in length
 
@@ -327,13 +327,13 @@ void PairEAM::compute(int eflag, int vflag)
     }
   }
 
-  if (eflag && (exceeded_rhomax >= 0)) {
+  if (eflag && (!exceeded_rhomax)) {
     MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
-    if (exceeded_rhomax > 0) {
+    if (exceeded_rhomax) {
       if (comm->me == 0)
-        error->warning(FLERR, "Local rho[i] exceeded rhomax of EAM potential table. "
-                       "Computed embedding term is unreliable.");
-      exceeded_rhomax = -1;
+        error->warning(FLERR,
+                       "A per-atom density exceeded rhomax of EAM potential table - "
+                       "a linear extrapolation to the energy was made");
     }
   }
 
diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h
index 7ecc2ce0df..23c417d1a5 100644
--- a/src/MANYBODY/pair_eam.h
+++ b/src/MANYBODY/pair_eam.h
@@ -64,10 +64,12 @@ class PairEAM : public Pair {
 
  protected:
   int nmax;               // allocated size of per-atom arrays
-  int exceeded_rhomax;    // 0 or 1 when rho[i] exceeded rhomax, -1 when not to check
   double cutforcesq;
   double **scale;
-  bigint embedstep;    // timestep, the embedding term was computed
+  bigint embedstep;       // timestep, the embedding term was computed
+
+  int exceeded_rhomax;    // global flag for whether rho[i] has exceeded rhomax
+                          // on a step energy is computed - 0 = no, 1 = yes
 
   // per-atom arrays
 

From 8dd1d12a73d23e213548ec1c6d027ee1d287acc4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 15 Apr 2024 21:04:02 -0400
Subject: [PATCH 132/149] apply clang-format and whitespace cleanup

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

diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp
index 8ea4efe868..d1b56a9eae 100644
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@@ -149,7 +149,7 @@ void PairEAM::compute(int eflag, int vflag)
   ev_init(eflag,vflag);
 
   int beyond_rhomax = 0;
-  
+
   // grow energy and fp arrays if necessary
   // need to be atom->nmax in length
 
diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h
index 23c417d1a5..24221a07ce 100644
--- a/src/MANYBODY/pair_eam.h
+++ b/src/MANYBODY/pair_eam.h
@@ -63,10 +63,10 @@ class PairEAM : public Pair {
   void swap_eam(double *, double **) override;
 
  protected:
-  int nmax;               // allocated size of per-atom arrays
+  int nmax;    // allocated size of per-atom arrays
   double cutforcesq;
   double **scale;
-  bigint embedstep;       // timestep, the embedding term was computed
+  bigint embedstep;    // timestep, the embedding term was computed
 
   int exceeded_rhomax;    // global flag for whether rho[i] has exceeded rhomax
                           // on a step energy is computed - 0 = no, 1 = yes

From 28620a66316b89e3cac342f32e295a576ad4bef2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 15 Apr 2024 21:04:57 -0400
Subject: [PATCH 133/149] propagate changes to other EAM implementations

---
 src/INTEL/pair_eam_intel.cpp | 10 +++++-----
 src/OPENMP/pair_eam_omp.cpp  | 10 +++++-----
 src/OPT/pair_eam_opt.cpp     | 10 +++++-----
 3 files changed, 15 insertions(+), 15 deletions(-)

diff --git a/src/INTEL/pair_eam_intel.cpp b/src/INTEL/pair_eam_intel.cpp
index 4fd527858e..ed92a41a11 100644
--- a/src/INTEL/pair_eam_intel.cpp
+++ b/src/INTEL/pair_eam_intel.cpp
@@ -656,13 +656,13 @@ void PairEAMIntel::eval(const int offload, const int vflag,
   else
     fix->stop_watch(TIME_HOST_PAIR);
 
-  if (EFLAG && (exceeded_rhomax >= 0)) {
+  if (EFLAG && (!exceeded_rhomax)) {
     MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
-    if (exceeded_rhomax > 0) {
+    if (exceeded_rhomax) {
       if (comm->me == 0)
-        error->warning(FLERR, "Local rho[i] exceeded rhomax of EAM potential table. "
-                       "Computed embedding term is unreliable.");
-      exceeded_rhomax = -1;
+        error->warning(FLERR,
+                       "A per-atom density exceeded rhomax of EAM potential table - "
+                       "a linear extrapolation to the energy was made");
     }
   }
 
diff --git a/src/OPENMP/pair_eam_omp.cpp b/src/OPENMP/pair_eam_omp.cpp
index 57aff9ea3a..1d3c7ded3a 100644
--- a/src/OPENMP/pair_eam_omp.cpp
+++ b/src/OPENMP/pair_eam_omp.cpp
@@ -304,13 +304,13 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
     f[i].z += fztmp;
   }
 
-  if (EFLAG && (exceeded_rhomax >= 0)) {
+  if (EFLAG && (!exceeded_rhomax)) {
     MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
-    if (exceeded_rhomax > 0) {
+    if (exceeded_rhomax) {
       if (comm->me == 0)
-        error->warning(FLERR, "Local rho[i] exceeded rhomax of EAM potential table. "
-                       "Computed embedding term is unreliable.");
-      exceeded_rhomax = -1;
+        error->warning(FLERR,
+                       "A per-atom density exceeded rhomax of EAM potential table - "
+                       "a linear extrapolation to the energy was made");
     }
   }
 }
diff --git a/src/OPT/pair_eam_opt.cpp b/src/OPT/pair_eam_opt.cpp
index 6b4f1063e2..20463515da 100644
--- a/src/OPT/pair_eam_opt.cpp
+++ b/src/OPT/pair_eam_opt.cpp
@@ -366,13 +366,13 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairEAMOpt::eval()
   free(fast_gamma);
   fast_gamma = nullptr;
 
-  if (EFLAG && (exceeded_rhomax >= 0)) {
+  if (EFLAG && (!exceeded_rhomax)) {
     MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
-    if (exceeded_rhomax > 0) {
+    if (exceeded_rhomax) {
       if (comm->me == 0)
-        error->warning(FLERR, "Local rho[i] exceeded rhomax of EAM potential table. "
-                       "Computed embedding term is unreliable.");
-      exceeded_rhomax = -1;
+        error->warning(FLERR,
+                       "A per-atom density exceeded rhomax of EAM potential table - "
+                       "a linear extrapolation to the energy was made");
     }
   }
 

From a810f1eca83df21039846e6a97b7a47e54c08b50 Mon Sep 17 00:00:00 2001
From: Jacob Gissinger <jacob.r.gissinger@gmail.com>
Date: Tue, 16 Apr 2024 00:20:18 -0400
Subject: [PATCH 134/149] Update Howto_type_labels.rst

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

diff --git a/doc/src/Howto_type_labels.rst b/doc/src/Howto_type_labels.rst
index d7460d50a7..6b734f5c8d 100644
--- a/doc/src/Howto_type_labels.rst
+++ b/doc/src/Howto_type_labels.rst
@@ -130,4 +130,4 @@ modification in multiple simulations or different systems.
 
 .. _Typelabel24:
 
-**(Gissinger)** J. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. Karls, A. Stukowski, W, Im, H. Heinz, A. Kohlmeyer, and E. Tadmor, J Phys Chem B, 128, 3282-3297 (2024)
+**(Gissinger)** J. R. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. S. Karls, A. Stukowski, W. Im, H. Heinz, A. Kohlmeyer, and E. B. Tadmor, J Phys Chem B, 128, 3282-3297 (2024).

From 49b5361088d3c961e74b987b6975635aafd8083b Mon Sep 17 00:00:00 2001
From: Jacob Gissinger <jacob.r.gissinger@gmail.com>
Date: Tue, 16 Apr 2024 00:24:25 -0400
Subject: [PATCH 135/149] Update labelmap.rst

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

diff --git a/doc/src/labelmap.rst b/doc/src/labelmap.rst
index 5e0d1e92e9..70ca9262da 100644
--- a/doc/src/labelmap.rst
+++ b/doc/src/labelmap.rst
@@ -104,4 +104,4 @@ none
 
 .. _Typelabel:
 
-**(Gissinger)** J. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. Karls, A. Stukowski, W, Im, H. Heinz, A. Kohlmeyer, and E. Tadmor, J Phys Chem B, 128, 3282-3297 (2024)
+**(Gissinger)** J. R. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. S. Karls, A. Stukowski, W. Im, H. Heinz, A. Kohlmeyer, and E. B. Tadmor, J Phys Chem B, 128, 3282-3297 (2024).

From c855e44d0e7371016f74444cff8955855a2253c1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Apr 2024 19:26:51 -0400
Subject: [PATCH 136/149] small doc fixes

---
 doc/src/pair_mliap.rst | 60 ++++++++++++++++++++++--------------------
 1 file changed, 31 insertions(+), 29 deletions(-)

diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst
index 30ae93a123..7412a56056 100644
--- a/doc/src/pair_mliap.rst
+++ b/doc/src/pair_mliap.rst
@@ -75,21 +75,23 @@ The available models are *linear* and *nn*.
 
 .. versionadded:: TBD
 
-The descriptor style *ace* is a class of highly general atomic descriptors,
-atomic cluster expansion descriptors (ACE) from :ref:`(Drautz) <Drautz19>` ,
-that include a radial basis, an angular basis, and bases for other variables
-(such as chemical species) if relevant. In descriptor style *ace*, the *ace*
-descriptors may be defined up to an arbitrary body order. This descriptor
-style is the same as that used in :doc:`pair_style pace <pair_pace>` and
-:doc:`compute pace <compute_pace>`. The available models with *ace* in
-ML-IAP are *linear* and *mliappy*. The *ace* descriptors and models require
-building LAMMPS with the ML-PACE package (see below). The *mliappy* model
-style may be used with *ace* descriptors, but it requires that LAMMPS is
-also built with the PYTHON package. As with other, the *mliappy* model style
-can be used to couple arbitrary python models that use the *ace* descriptors
-such as Pytorch NNs. Note that *ALL* mliap model styles with *ace* descriptors
-require that descriptors and hyperparameters are supplied in a `.yace` or `.ace`
-file, similar to :doc:`compute pace <compute_pace>`.
+The descriptor style *ace* is a class of highly general atomic
+descriptors, atomic cluster expansion descriptors (ACE) from
+:ref:`(Drautz) <Drautz19>`, that include a radial basis, an angular
+basis, and bases for other variables (such as chemical species) if
+relevant. In descriptor style *ace*, the *ace* descriptors may be
+defined up to an arbitrary body order. This descriptor style is the same
+as that used in :doc:`pair_style pace <pair_pace>` and :doc:`compute
+pace <compute_pace>`.  The available models with *ace* in ML-IAP are
+*linear* and *mliappy*.  The *ace* descriptors and models require
+building LAMMPS with the ML-PACE package (see below).  The *mliappy*
+model style may be used with *ace* descriptors, but it requires that
+LAMMPS is also built with the PYTHON package.  As with other model
+styles, the *mliappy* model style can be used to couple arbitrary python
+models that use the *ace* descriptors such as Pytorch NNs.  Note that
+*ALL* mliap model styles with *ace* descriptors require that descriptors
+and hyperparameters are supplied in a `.yace` or `.ace` file, similar to
+:doc:`compute pace <compute_pace>`.
 
 The pair_style *mliap* command must be followed by two keywords *model*
 and *descriptor* in either order, or the one keyword *unified*.  A
@@ -201,20 +203,20 @@ of SO3 descriptor and model files can be done with the
 The ACE descriptor file differs from the SNAP and SO3 files. It more
 closely resembles the potential file format for linear or square-root
 embedding ACE potentials used in the :doc:`pair_style pace <pair_pace>`.
-As noted above, the key difference is that the Clebsch-Gordan coefficients
-in the descriptor file with *mliap descriptor ace* are *NOT* multiplied
-multiplied by linear or square root embedding terms. In other words,
-the model is separated from the descriptor definitions and
-hyperparameters. In :doc:`pair_style pace <pair_pace>`, they are combined.
-The ACE descriptor files required by *mliap* are generated automatically
-in `FitSNAP <https://github.com/FitSNAP/FitSNAP>`_ during linear,
-pytorch, etc. ACE model fitting. Additional tools are provided there to
-prepare *ace* descriptor files and hyperparameters before model fitting.
-The *ace* descriptor files can also be extracted from ACE model fits in
-`python-ace. <https://github.com/ICAMS/python-ace>`_ It is important to
-note that order of the types listed in :doc:`pair_coeff <pair_coeff>` must
-match the order of the elements/types listed in the ACE descriptor file
-for all *mliap* styles when using *ace* descriptors.
+As noted above, the key difference is that the Clebsch-Gordan
+coefficients in the descriptor file with *mliap descriptor ace* are
+*NOT* multiplied by linear or square root embedding terms.  In other
+words,the model is separated from the descriptor definitions and
+hyperparameters.  In :doc:`pair_style pace <pair_pace>`, they are
+combined.  The ACE descriptor files required by *mliap* are generated
+automatically in `FitSNAP <https://github.com/FitSNAP/FitSNAP>`_ during
+linear, pytorch, etc. ACE model fitting. Additional tools are provided
+there to prepare *ace* descriptor files and hyperparameters before model
+fitting.  The *ace* descriptor files can also be extracted from ACE
+model fits in `python-ace. <https://github.com/ICAMS/python-ace>`_.  It
+is important to note that order of the types listed in :doc:`pair_coeff
+<pair_coeff>` must match the order of the elements/types listed in the
+ACE descriptor file for all *mliap* styles when using *ace* descriptors.
 
 See the :doc:`pair_coeff <pair_coeff>` page for alternate ways
 to specify the path for these *model* and *descriptor* files.

From 89d98786ecb43cc6b70b59db30ec4c93fbf2e68f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Apr 2024 19:33:14 -0400
Subject: [PATCH 137/149] small doc formatting and spelling fixes

---
 doc/src/thermo_style.rst                    | 11 +++++------
 doc/utils/sphinx-config/false_positives.txt |  9 +++++++++
 2 files changed, 14 insertions(+), 6 deletions(-)

diff --git a/doc/src/thermo_style.rst b/doc/src/thermo_style.rst
index 48adbe1c1e..fa90a45b0e 100644
--- a/doc/src/thermo_style.rst
+++ b/doc/src/thermo_style.rst
@@ -340,12 +340,11 @@ internally.
 
 The *lx*, *ly*, *lz* keywords are the extent of the simulation box in
 each dimension.  The *xlo*, *xhi*, *ylo*, *yhi*, *zlo*, *zhi* keywords
-are the lower and upper bounds of the simulation box in each
-dimension.  I.e. *lx* = *xhi* - *xlo).  These 9 values are the same
-for all 3 kinds of boxes.  I.e. for a restricted triclinic box, they
-are the values as if the box were not tilted.  For a general triclinic
-box, they are the values after it is internally rotated to be a
-restricted triclinic box.
+are the lower and upper bounds of the simulation box in each dimension.
+I.e. *lx* = *xhi* - *xlo*).  These 9 values are the same for all 3 kinds
+of boxes.  I.e. for a restricted triclinic box, they are the values as
+if the box were not tilted.  For a general triclinic box, they are the
+values after it is internally rotated to be a restricted triclinic box.
 
 The *xy*, *xz*, *yz* are the current tilt factors for a triclinic box.
 They are the same for restricted and general triclinic boxes.
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 848ed9551d..7f36ac75b9 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -190,6 +190,9 @@ Auvergne
 Avalos
 avalue
 avec
+avecx
+avecy
+avecz
 aveforce
 Avendano
 Averett
@@ -395,6 +398,9 @@ Bussi
 Buturigakkwaishi
 Buyl
 bvec
+bvecx
+bvecy
+bvecz
 Bybee
 bz
 Cadarache
@@ -658,6 +664,9 @@ Cv
 Cval
 cvar
 cvec
+cvecx
+cvecy
+cvecz
 cvff
 cwiggle
 cx

From 88f2ca643bf6668f4f9296c985c6a911cdd2f1d4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Apr 2024 19:47:12 -0400
Subject: [PATCH 138/149] update version tags for feature release

---
 doc/lammps.1                                   | 6 +++---
 doc/src/angle_cosine_squared_restricted.rst    | 2 +-
 doc/src/dihedral_cosine_squared_restricted.rst | 2 +-
 doc/src/fix_ave_chunk.rst                      | 2 +-
 doc/src/fix_ave_histo.rst                      | 2 +-
 doc/src/fix_ave_time.rst                       | 2 +-
 doc/src/fix_balance.rst                        | 2 +-
 doc/src/fix_deform_pressure.rst                | 2 +-
 doc/src/fix_electrode.rst                      | 4 ++--
 doc/src/fix_wall_flow.rst                      | 2 +-
 doc/src/package.rst                            | 2 +-
 doc/src/pair_pedone.rst                        | 2 +-
 doc/src/pair_rebomos.rst                       | 2 +-
 src/version.h                                  | 3 +--
 14 files changed, 17 insertions(+), 18 deletions(-)

diff --git a/doc/lammps.1 b/doc/lammps.1
index 0c7c9a0354..27ec20b1d3 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,7 +1,7 @@
-.TH LAMMPS "1" "7 February 2024" "2024-02-07"
+.TH LAMMPS "1" "17 April 2024" "2024-04-17"
 .SH NAME
 .B LAMMPS
-\- Molecular Dynamics Simulator.  Version 7 February 2024
+\- Molecular Dynamics Simulator.  Version 17 April 2024
 
 .SH SYNOPSIS
 .B lmp
@@ -297,7 +297,7 @@ the chapter on errors in the
 manual gives some additional information about error messages, if possible.
 
 .SH COPYRIGHT
-© 2003--2022 Sandia Corporation
+© 2003--2024 Sandia Corporation
 
 This package is free software; you can redistribute it and/or modify
 it under the terms of the GNU General Public License version 2 as
diff --git a/doc/src/angle_cosine_squared_restricted.rst b/doc/src/angle_cosine_squared_restricted.rst
index c80a9142ff..008ebfebeb 100644
--- a/doc/src/angle_cosine_squared_restricted.rst
+++ b/doc/src/angle_cosine_squared_restricted.rst
@@ -24,7 +24,7 @@ Examples
 Description
 """""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 17Apr2024
 
 The *cosine/squared/restricted* angle style uses the potential
 
diff --git a/doc/src/dihedral_cosine_squared_restricted.rst b/doc/src/dihedral_cosine_squared_restricted.rst
index cba846b965..c402c983ab 100644
--- a/doc/src/dihedral_cosine_squared_restricted.rst
+++ b/doc/src/dihedral_cosine_squared_restricted.rst
@@ -22,7 +22,7 @@ Examples
 Description
 """""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 17Apr2024
 
 The *cosine/squared/restricted* dihedral style uses the potential
 
diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst
index 57ce52f7c7..449b9b8208 100644
--- a/doc/src/fix_ave_chunk.rst
+++ b/doc/src/fix_ave_chunk.rst
@@ -435,7 +435,7 @@ molecule.
 
 ----------
 
-.. versionadded:: TBD
+.. versionadded:: 17Apr2024
    new keyword *append*
 
 The *file* or *append* keywords allow a filename to be specified.  If
diff --git a/doc/src/fix_ave_histo.rst b/doc/src/fix_ave_histo.rst
index b9ecc31cec..ac3b77086e 100644
--- a/doc/src/fix_ave_histo.rst
+++ b/doc/src/fix_ave_histo.rst
@@ -319,7 +319,7 @@ 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 histogram.
 
-.. versionadded:: TBD
+.. versionadded:: 17Apr2024
    new keyword *append*
 
 The *file* or *append* keywords allow a filename to be specified.  If
diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst
index ea6a6dc2a9..cb05b8a5ab 100644
--- a/doc/src/fix_ave_time.rst
+++ b/doc/src/fix_ave_time.rst
@@ -272,7 +272,7 @@ 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).
 
-.. versionadded:: TBD
+.. versionadded:: 17Apr2024
    new keyword *append*
 
 The *file* or *append* keywords allow a filename to be specified.  If
diff --git a/doc/src/fix_balance.rst b/doc/src/fix_balance.rst
index 0a0ea64c6a..3065707dc7 100644
--- a/doc/src/fix_balance.rst
+++ b/doc/src/fix_balance.rst
@@ -70,7 +70,7 @@ re-balancing is performed periodically during the simulation.  To
 perform "static" balancing, before or between runs, see the
 :doc:`balance <balance>` command.
 
-.. versionadded:: TBD
+.. versionadded:: 17Apr2024
 
 The *report* balance style only computes the load imbalance but
 does not attempt any re-balancing.  This way the load imbalance
diff --git a/doc/src/fix_deform_pressure.rst b/doc/src/fix_deform_pressure.rst
index c814aa892f..8e848b3969 100644
--- a/doc/src/fix_deform_pressure.rst
+++ b/doc/src/fix_deform_pressure.rst
@@ -69,7 +69,7 @@ Examples
 Description
 """""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 17Apr2024
 
 This fix is an extension of the :doc:`fix deform <fix_deform>`
 command, which allows all of its options to be used as well as new
diff --git a/doc/src/fix_electrode.rst b/doc/src/fix_electrode.rst
index 692b187841..a60380fe7e 100644
--- a/doc/src/fix_electrode.rst
+++ b/doc/src/fix_electrode.rst
@@ -253,7 +253,7 @@ be enabled if any electrode particle has the same type as any
 electrolyte particle (which would be unusual in a typical simulation)
 and the fix will issue an error in that case.
 
-.. versionadded:: TBD
+.. versionadded:: 17Apr2024
 
 The keyword *qtotal* causes *fix electrode/conp* and *fix
 electrode/thermo* to add an overall potential to all electrodes so that
@@ -267,7 +267,7 @@ and since *symm on* constrains the total charge of all electrodes to be
 zero, either option is incompatible with the *qtotal* keyword (even if
 *qtotal* is set to zero).
 
-.. versionadded:: TBD
+.. versionadded:: 17Apr2024
 
 The keyword *eta* takes the name of a custom double vector defined via
 fix property/atom.  The values will be used instead of the standard eta
diff --git a/doc/src/fix_wall_flow.rst b/doc/src/fix_wall_flow.rst
index b40ba9697f..d498e57c63 100644
--- a/doc/src/fix_wall_flow.rst
+++ b/doc/src/fix_wall_flow.rst
@@ -40,7 +40,7 @@ Examples
 Description
 """""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 17Apr2024
 
 This fix implements flow boundary conditions (FBC) introduced in
 :ref:`(Pavlov1) <fbc-Pavlov1>` and :ref:`(Pavlov2) <fbc-Pavlov2>`.
diff --git a/doc/src/package.rst b/doc/src/package.rst
index 2fe4baaae7..8be6639e72 100644
--- a/doc/src/package.rst
+++ b/doc/src/package.rst
@@ -576,7 +576,7 @@ changed to *no* since the *sort* keyword does not support *host* mode. Not
 all fix styles with extra atom data support *device* mode and in that case
 a warning will be given and atom sorting will run in *no* mode instead.
 
-.. versionadded:: TBD
+.. versionadded:: 17Apr2024
 
 The *atom/map* keyword determines whether the host or device builds the
 atom_map, see the :doc:`atom_modify map <atom_modify>` command.  The
diff --git a/doc/src/pair_pedone.rst b/doc/src/pair_pedone.rst
index 32fcb17f00..10fcb63e2e 100644
--- a/doc/src/pair_pedone.rst
+++ b/doc/src/pair_pedone.rst
@@ -46,7 +46,7 @@ Used in input scripts:
 Description
 """""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 17Apr2024
 
 Pair style *pedone* computes the **non-Coulomb** interactions of the Pedone
 (or PMMCS) potential :ref:`(Pedone) <Pedone>` which combines Coulomb
diff --git a/doc/src/pair_rebomos.rst b/doc/src/pair_rebomos.rst
index 9f4b8006c1..05be473256 100644
--- a/doc/src/pair_rebomos.rst
+++ b/doc/src/pair_rebomos.rst
@@ -28,7 +28,7 @@ Example input scripts available: examples/threebody/
 Description
 """""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 17Apr2024
 
 The *rebomos* pair style computes the interactions between molybdenum
 and sulfur atoms :ref:`(Stewart) <Stewart>` utilizing an adaptive
diff --git a/src/version.h b/src/version.h
index 76ede29b68..37c44b49f2 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1,2 +1 @@
-#define LAMMPS_VERSION "7 Feb 2024"
-#define LAMMPS_UPDATE "Development"
+#define LAMMPS_VERSION "17 Apr 2024"

From 9aceecdfa480b9f8dd10f28541ad98fd825605fe Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Apr 2024 19:51:01 -0400
Subject: [PATCH 139/149] breathe is currently not compatible with sphinx 7.3

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

diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index 5bb8e3911d..816d52bf54 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,4 +1,4 @@
-Sphinx >= 5.3.0, <8.0
+Sphinx >= 5.3.0, <7.3
 sphinxcontrib-spelling
 sphinxcontrib-jquery
 git+https://github.com/akohlmey/sphinx-fortran@parallel-read

From 124516097cc45dd1b216861598fa77ed5cd8a19b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Apr 2024 19:51:01 -0400
Subject: [PATCH 140/149] breathe is currently not compatible with sphinx 7.3

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

diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index 5bb8e3911d..816d52bf54 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,4 +1,4 @@
-Sphinx >= 5.3.0, <8.0
+Sphinx >= 5.3.0, <7.3
 sphinxcontrib-spelling
 sphinxcontrib-jquery
 git+https://github.com/akohlmey/sphinx-fortran@parallel-read

From fe57f880f04243e0d403a303efdace10052dc883 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Apr 2024 19:51:01 -0400
Subject: [PATCH 141/149] breathe is currently not compatible with sphinx 7.3

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

diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index 5bb8e3911d..816d52bf54 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,4 +1,4 @@
-Sphinx >= 5.3.0, <8.0
+Sphinx >= 5.3.0, <7.3
 sphinxcontrib-spelling
 sphinxcontrib-jquery
 git+https://github.com/akohlmey/sphinx-fortran@parallel-read

From 95e43644002928b1be0fec1b501e2b0931af6d4b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Apr 2024 19:51:01 -0400
Subject: [PATCH 142/149] breathe is currently not compatible with sphinx 7.3

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

diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index 5bb8e3911d..816d52bf54 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,4 +1,4 @@
-Sphinx >= 5.3.0, <8.0
+Sphinx >= 5.3.0, <7.3
 sphinxcontrib-spelling
 sphinxcontrib-jquery
 git+https://github.com/akohlmey/sphinx-fortran@parallel-read

From 98eb34561554f3a7e428f44e818ce0d6f3b5d043 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Apr 2024 20:07:30 -0400
Subject: [PATCH 143/149] small tweak

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

diff --git a/doc/src/Intro_features.rst b/doc/src/Intro_features.rst
index f7b4dd319b..98e9d981ed 100644
--- a/doc/src/Intro_features.rst
+++ b/doc/src/Intro_features.rst
@@ -29,7 +29,7 @@ General features
 * spatial decomposition of simulation domain for MPI parallelism
 * particle decomposition inside spatial decomposition for OpenMP and GPU parallelism
 * GPLv2 licensed open-source distribution
-* highly portable C++-11
+* highly portable C++-11 (optional packages may require C++17)
 * modular code with most functionality in optional packages
 * only depends on MPI library for basic parallel functionality, MPI stub for serial compilation
 * other libraries are optional and only required for specific packages
@@ -81,7 +81,7 @@ commands)
 * pairwise potentials: Lennard-Jones, Buckingham, Morse, Born-Mayer-Huggins, Yukawa, soft, Class II (COMPASS), hydrogen bond, harmonic, gaussian, tabulated, scripted
 * charged pairwise potentials: Coulombic, point-dipole
 * many-body potentials: EAM, Finnis/Sinclair, MEAM, MEAM+SW, EIM, EDIP, ADP, Stillinger-Weber, Tersoff, REBO, AIREBO, ReaxFF, COMB, Streitz-Mintmire, 3-body polymorphic, BOP, Vashishta
-* machine learning potentials: ACE, AGNI, GAP, Behler-Parrinello (N2P2), POD, RANN
+* machine learning potentials: ACE, AGNI, GAP, Behler-Parrinello (N2P2), POD, RANN, SNAP
 * interfaces to ML potentials distributed by external groups: ANI, ChIMES, DeepPot, HIPNN, MTP
 * long-range interactions for charge, point-dipoles, and LJ dispersion:  Ewald, Wolf, PPPM (similar to particle-mesh Ewald), MSM, ScaFaCoS
 * polarization models: :doc:`QEq <fix_qeq>`, :doc:`core/shell model <Howto_coreshell>`, :doc:`Drude dipole model <Howto_drude>`

From 101a937870fc0fa9844068e0db27a0ec75e3bdb7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Apr 2024 23:02:29 -0400
Subject: [PATCH 144/149] rephrase warning about EAM deansity exceeding
 tabulated embedding term

---
 doc/src/pair_eam.rst | 15 ++++++++-------
 1 file changed, 8 insertions(+), 7 deletions(-)

diff --git a/doc/src/pair_eam.rst b/doc/src/pair_eam.rst
index bb6a01eabf..cdb6487981 100644
--- a/doc/src/pair_eam.rst
+++ b/doc/src/pair_eam.rst
@@ -145,14 +145,15 @@ provides EAM potentials that can be used directly in LAMMPS with the
    The EAM potential files tabulate the embedding energy as a function
    of the local electron density :math:`\rho`.  When atoms get too
    close, this electron density may exceed the range for which the
-   embedding energy was tabulated for.  For simplicity and to avoid
-   errors during equilibration of randomized geometries, LAMMPS will
+   embedding energy was tabulated for.  To avoid crashes, LAMMPS will
    assume a linearly increasing embedding energy for electron densities
-   beyond the maximum tabulated value.  This usually means that the EAM
-   model is not a good model for the kind of system under investigation.
-   LAMMPS will print a single warning when this happens.  It may be
-   harmless at the beginning of an equilibration but would be a big
-   concern for accuracy if it happens during production runs.
+   beyond the maximum tabulated value.  LAMMPS will print a warning when
+   this happens.  It may be acceptable at the beginning of an
+   equilibration (e.g. when using randomized coordinates) but would be a
+   big concern for accuracy if it happens during production runs.  The
+   EAM potential file triggering the warning during production is thus
+   not a good choice, and the EAM model in general not likely a good
+   model for the kind of system under investigation.
 
 ----------
 

From d45a00031b6c9610aaee714288e93d2a6cc20744 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Apr 2024 00:41:45 -0400
Subject: [PATCH 145/149] update a couple more pending version strings

---
 doc/src/pair_mliap.rst    | 2 +-
 python/lammps/pylammps.py | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst
index 7412a56056..e325de0aa6 100644
--- a/doc/src/pair_mliap.rst
+++ b/doc/src/pair_mliap.rst
@@ -73,7 +73,7 @@ the smooth SO(3) power spectrum with the explicit inclusion of a radial
 basis :ref:`(Bartok) <Bartok2013>` and :ref:`(Zagaceta) <Zagaceta2020>`.
 The available models are *linear* and *nn*.
 
-.. versionadded:: TBD
+.. versionadded:: 17Apr2024
 
 The descriptor style *ace* is a class of highly general atomic
 descriptors, atomic cluster expansion descriptors (ACE) from
diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index d8f175c5b8..7dd3823bbf 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -197,7 +197,7 @@ class Atom(object):
     mass (AKA 'rmass') depending on what is available with
     preference for the per-atom mass.
 
-    .. versionchanged:: TBD
+    .. versionchanged:: 17Apr2024
 
        Support both per-type and per-atom masses. With
        per-type return "mass[type[i]]" else return "rmass[i]".

From db9e8aa43c9a083cc37f29fd2b6a8da90e0fbbf8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Apr 2024 00:57:07 -0400
Subject: [PATCH 146/149] last minute fix for
 https://matsci.org/t/errors-encountered-in-the-pyrolysis-of-organic-polymers-under-reaxff-force-field/54818

---
 src/REAXFF/reaxff_ffield.cpp | 9 ++++++---
 1 file changed, 6 insertions(+), 3 deletions(-)

diff --git a/src/REAXFF/reaxff_ffield.cpp b/src/REAXFF/reaxff_ffield.cpp
index b941d7d0f0..7dfa2ee1cb 100644
--- a/src/REAXFF/reaxff_ffield.cpp
+++ b/src/REAXFF/reaxff_ffield.cpp
@@ -39,6 +39,7 @@
 
 using LAMMPS_NS::utils::open_potential;
 using LAMMPS_NS::utils::getsyserror;
+using LAMMPS_NS::utils::strmatch;
 using LAMMPS_NS::utils::uppercase;
 using LAMMPS_NS::EOFException;
 using LAMMPS_NS::ValueTokenizer;
@@ -71,7 +72,7 @@ namespace ReaxFF {
                                           filename, lineno, want, values.count()))
 
     if (control->me == 0) {
-      FILE *fp = LAMMPS_NS::utils::open_potential(filename, lmp, nullptr);
+      FILE *fp = open_potential(filename, lmp, nullptr);
       if (!fp)
         error->one(FLERR,"The ReaxFF parameter file {} cannot be opened: {}",
                    filename, getsyserror());
@@ -81,9 +82,11 @@ namespace ReaxFF {
       try {
         int i,j,k,l,m,n,lineno = 0;
 
-        // skip header comment line
+        // check if header comment line is present
 
-        reader.skip_line();
+        auto line = reader.next_line();
+        if (strmatch(line, "^\\s*[0-9]+\\s+!.*general parameters.*"))
+          THROW_ERROR("First line of ReaxFF potential file must be a comment or empty");
         ++lineno;
 
         // set some defaults

From 09680a38573408ddc0ccb51d7fbe883ade626bef Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Apr 2024 01:03:39 -0400
Subject: [PATCH 147/149] use MPI_SUM instead of MPI_MAX to work around OpenMPI
 bug on macOS with Apple CPU

---
 src/INTEL/pair_eam_intel.cpp | 2 +-
 src/MANYBODY/pair_eam.cpp    | 2 +-
 src/OPENMP/pair_eam_omp.cpp  | 2 +-
 src/OPT/pair_eam_opt.cpp     | 2 +-
 4 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/INTEL/pair_eam_intel.cpp b/src/INTEL/pair_eam_intel.cpp
index ed92a41a11..3f1f54e3c0 100644
--- a/src/INTEL/pair_eam_intel.cpp
+++ b/src/INTEL/pair_eam_intel.cpp
@@ -657,7 +657,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
     fix->stop_watch(TIME_HOST_PAIR);
 
   if (EFLAG && (!exceeded_rhomax)) {
-    MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
+    MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_SUM, world);
     if (exceeded_rhomax) {
       if (comm->me == 0)
         error->warning(FLERR,
diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp
index d1b56a9eae..e4a0155ab9 100644
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@@ -328,7 +328,7 @@ void PairEAM::compute(int eflag, int vflag)
   }
 
   if (eflag && (!exceeded_rhomax)) {
-    MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
+    MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_SUM, world);
     if (exceeded_rhomax) {
       if (comm->me == 0)
         error->warning(FLERR,
diff --git a/src/OPENMP/pair_eam_omp.cpp b/src/OPENMP/pair_eam_omp.cpp
index 1d3c7ded3a..56d41973c9 100644
--- a/src/OPENMP/pair_eam_omp.cpp
+++ b/src/OPENMP/pair_eam_omp.cpp
@@ -305,7 +305,7 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
   }
 
   if (EFLAG && (!exceeded_rhomax)) {
-    MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
+    MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_SUM, world);
     if (exceeded_rhomax) {
       if (comm->me == 0)
         error->warning(FLERR,
diff --git a/src/OPT/pair_eam_opt.cpp b/src/OPT/pair_eam_opt.cpp
index 20463515da..96afff4ee5 100644
--- a/src/OPT/pair_eam_opt.cpp
+++ b/src/OPT/pair_eam_opt.cpp
@@ -367,7 +367,7 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairEAMOpt::eval()
   fast_gamma = nullptr;
 
   if (EFLAG && (!exceeded_rhomax)) {
-    MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
+    MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_SUM, world);
     if (exceeded_rhomax) {
       if (comm->me == 0)
         error->warning(FLERR,

From 1b88adf73ed3cdc3adadb60918b4aa505fb407a1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Apr 2024 14:37:51 -0400
Subject: [PATCH 148/149] move communication for eam/omp warning outside the
 threaded region. undo for INTEL

---
 src/INTEL/pair_eam_intel.cpp | 22 +++-----------------
 src/OPENMP/pair_eam_omp.cpp  | 40 ++++++++++++++++++------------------
 src/OPENMP/pair_eam_omp.h    |  2 +-
 3 files changed, 24 insertions(+), 40 deletions(-)

diff --git a/src/INTEL/pair_eam_intel.cpp b/src/INTEL/pair_eam_intel.cpp
index 3f1f54e3c0..a7fd6af408 100644
--- a/src/INTEL/pair_eam_intel.cpp
+++ b/src/INTEL/pair_eam_intel.cpp
@@ -234,7 +234,6 @@ void PairEAMIntel::eval(const int offload, const int vflag,
   const int istride = fc.rhor_istride();
   const int jstride = fc.rhor_jstride();
   const int fstride = fc.frho_stride();
-  int beyond_rhomax = 0;
   {
     #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
     *timer_compute = MIC_Wtime();
@@ -453,10 +452,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
         if (EFLAG) {
           flt_t phi = ((frho_spline_e[ioff].a*p + frho_spline_e[ioff].b)*p +
                        frho_spline_e[ioff].c)*p + frho_spline_e[ioff].d;
-          if (rho[i] > frhomax) {
-            phi += fp_f[i] * (rho[i]-frhomax);
-            beyond_rhomax = 1;
-          }
+          if (rho[i] > frhomax) phi += fp_f[i] * (rho[i]-frhomax);
           if (!ONETYPE) {
             const int ptr_off=itype*ntypes + itype;
             oscale = scale_f[ptr_off];
@@ -568,12 +564,10 @@ void PairEAMIntel::eval(const int offload, const int vflag,
           } else
             rhoip = rhojp;
           const flt_t z2p = (z2r_spline_t[joff].a*p +
-                             z2r_spline_t[joff].b)*p +
-            z2r_spline_t[joff].c;
+                             z2r_spline_t[joff].b)*p + z2r_spline_t[joff].c;
           const flt_t z2 = ((z2r_spline_t[joff].d*p +
                              z2r_spline_t[joff].e)*p +
-                            z2r_spline_t[joff].f)*p +
-            z2r_spline_t[joff].g;
+                            z2r_spline_t[joff].f)*p + z2r_spline_t[joff].g;
 
           const flt_t recip = (flt_t)1.0/r;
           const flt_t phi = z2*recip;
@@ -656,16 +650,6 @@ void PairEAMIntel::eval(const int offload, const int vflag,
   else
     fix->stop_watch(TIME_HOST_PAIR);
 
-  if (EFLAG && (!exceeded_rhomax)) {
-    MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_SUM, world);
-    if (exceeded_rhomax) {
-      if (comm->me == 0)
-        error->warning(FLERR,
-                       "A per-atom density exceeded rhomax of EAM potential table - "
-                       "a linear extrapolation to the energy was made");
-    }
-  }
-
   if (EFLAG || vflag)
     fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
   else
diff --git a/src/OPENMP/pair_eam_omp.cpp b/src/OPENMP/pair_eam_omp.cpp
index 56d41973c9..c530f383df 100644
--- a/src/OPENMP/pair_eam_omp.cpp
+++ b/src/OPENMP/pair_eam_omp.cpp
@@ -46,6 +46,7 @@ void PairEAMOMP::compute(int eflag, int vflag)
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;
   const int inum = list->inum;
+  int beyond_rhomax = 0;
 
   // grow energy and fp arrays if necessary
   // need to be atom->nmax in length
@@ -61,7 +62,7 @@ void PairEAMOMP::compute(int eflag, int vflag)
   }
 
 #if defined(_OPENMP)
-#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
+#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) reduction(+:beyond_rhomax)
 #endif
   {
     int ifrom, ito, tid;
@@ -78,24 +79,34 @@ void PairEAMOMP::compute(int eflag, int vflag)
 
     if (evflag) {
       if (eflag) {
-        if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
-        else eval<1,1,0>(ifrom, ito, thr);
+        if (force->newton_pair) eval<1,1,1>(ifrom, ito, &beyond_rhomax, thr);
+        else eval<1,1,0>(ifrom, ito, &beyond_rhomax, thr);
       } else {
-        if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
-        else eval<1,0,0>(ifrom, ito, thr);
+        if (force->newton_pair) eval<1,0,1>(ifrom, ito, &beyond_rhomax, thr);
+        else eval<1,0,0>(ifrom, ito, &beyond_rhomax, thr);
       }
     } else {
-      if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
-      else eval<0,0,0>(ifrom, ito, thr);
+      if (force->newton_pair) eval<0,0,1>(ifrom, ito, &beyond_rhomax, thr);
+      else eval<0,0,0>(ifrom, ito, &beyond_rhomax, thr);
     }
 
     thr->timer(Timer::PAIR);
     reduce_thr(this, eflag, vflag, thr);
   } // end of omp parallel region
+
+  if (eflag && (!exceeded_rhomax)) {
+    MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_SUM, world);
+    if (exceeded_rhomax) {
+      if (comm->me == 0)
+        error->warning(FLERR,
+                       "A per-atom density exceeded rhomax of EAM potential table - "
+                       "a linear extrapolation to the energy was made");
+    }
+  }
 }
 
 template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
-void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
+void PairEAMOMP::eval(int iifrom, int iito, int *beyond_rhomax, ThrData * const thr)
 {
   int i,j,ii,jj,m,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
@@ -103,7 +114,6 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
   double *coeff;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
-  int beyond_rhomax = 0;
   evdwl = 0.0;
 
   const auto * _noalias const x = (dbl3_t *) atom->x[0];
@@ -207,7 +217,7 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
       phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
       if (rho[i] > rhomax) {
         phi += fp[i] * (rho[i]-rhomax);
-        beyond_rhomax = 1;
+        *beyond_rhomax = 1;
       }
       e_tally_thr(this, i, i, nlocal, NEWTON_PAIR, scale[type[i]][type[i]]*phi, 0.0, thr);
     }
@@ -303,16 +313,6 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
     f[i].y += fytmp;
     f[i].z += fztmp;
   }
-
-  if (EFLAG && (!exceeded_rhomax)) {
-    MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_SUM, world);
-    if (exceeded_rhomax) {
-      if (comm->me == 0)
-        error->warning(FLERR,
-                       "A per-atom density exceeded rhomax of EAM potential table - "
-                       "a linear extrapolation to the energy was made");
-    }
-  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/OPENMP/pair_eam_omp.h b/src/OPENMP/pair_eam_omp.h
index 1be24fc18a..e801e52762 100644
--- a/src/OPENMP/pair_eam_omp.h
+++ b/src/OPENMP/pair_eam_omp.h
@@ -39,7 +39,7 @@ class PairEAMOMP : public PairEAM, public ThrOMP {
 
  private:
   template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
-  void eval(int iifrom, int iito, ThrData *const thr);
+  void eval(int iifrom, int iito, int *beyond_rhomax, ThrData *const thr);
 };
 
 }    // namespace LAMMPS_NS

From 38c7d7aa1cc62f64fc62eb9cf0e3194faeae3d28 Mon Sep 17 00:00:00 2001
From: Germain Clavier <germain.clavier@unicaen.fr>
Date: Sat, 20 Apr 2024 17:31:34 +0200
Subject: [PATCH 149/149] Added a vectorstyle variable check for
 fix_ave_histo.cpp

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

diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp
index 4503ad56f4..4a5debe799 100644
--- a/src/fix_ave_histo.cpp
+++ b/src/fix_ave_histo.cpp
@@ -207,7 +207,8 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
       if (val.val.v < 0)
         error->all(FLERR,"Variable name {} for {} does not exist", val.id, mycmd);
       // variables only produce one kind of output
-      if (input->variable->equalstyle(val.val.v)) kindglobal = 1;
+      if (input->variable->equalstyle(val.val.v) || input->variable->vectorstyle(val.val.v))
+          kindglobal = 1;
       else if (input->variable->atomstyle(val.val.v)) kindperatom = 1;
       else error->all(FLERR,"{} variable {} is incompatible style", mycmd, val.id);
     }